psi4: Linking C++ and Python¶
psi4¶
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psi4.
DASUM
()¶ Python Library Documentation: built-in function DASUM in module psi4
DASUM(...)
DASUM( (int)arg1, (int)arg2, (Vector)arg3, (int)arg4) -> float :
docstring
C++ signature :
d DASUM(i,m,N5boost10shared_ptrIN3psi6VectorEEE,i)
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psi4.
DAXPY
()¶ Python Library Documentation: built-in function DAXPY in module psi4
DAXPY(...)
DAXPY( (int)arg1, (int)arg2, (float)arg3, (Vector)arg4, (int)arg5, (Vector)arg6, (int)arg7) -> None :
docstring
C++ signature :
void DAXPY(i,m,d,N5boost10shared_ptrIN3psi6VectorEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i)
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psi4.
DCOPY
()¶ Python Library Documentation: built-in function DCOPY in module psi4
DCOPY(...)
DCOPY( (int)arg1, (int)arg2, (Vector)arg3, (int)arg4, (Vector)arg5, (int)arg6) -> None :
docstring
C++ signature :
void DCOPY(i,m,N5boost10shared_ptrIN3psi6VectorEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i)
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psi4.
DDOT
()¶ Python Library Documentation: built-in function DDOT in module psi4
DDOT(...)
DDOT( (int)arg1, (int)arg2, (Vector)arg3, (int)arg4, (Vector)arg5, (int)arg6) -> float :
docstring
C++ signature :
d DDOT(i,m,N5boost10shared_ptrIN3psi6VectorEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i)
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psi4.
DGBMV
()¶ Python Library Documentation: built-in function DGBMV in module psi4
DGBMV(...)
DGBMV( (int)arg1, (str)arg2, (int)arg3, (int)arg4, (int)arg5, (int)arg6, (float)arg7, (Matrix)arg8, (int)arg9, (Vector)arg10, (int)arg11, (float)arg12, (Vector)arg13, (int)arg14) -> None :
docstring
C++ signature :
void DGBMV(i,c,i,i,i,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i,d,N5boost10shared_ptrIN3psi6VectorEEE,i)
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psi4.
DGEEV
()¶ Python Library Documentation: built-in function DGEEV in module psi4
DGEEV(...)
DGEEV( (int)arg1, (str)arg2, (str)arg3, (int)arg4, (Matrix)arg5, (int)arg6, (Vector)arg7, (Vector)arg8, (Matrix)arg9, (int)arg10, (Matrix)arg11, (int)arg12, (Vector)arg13, (int)arg14) -> int :
docstring
C++ signature :
i DGEEV(i,c,c,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i)
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psi4.
DGEMM
()¶ Python Library Documentation: built-in function DGEMM in module psi4
DGEMM(...)
DGEMM( (int)arg1, (str)arg2, (str)arg3, (int)arg4, (int)arg5, (int)arg6, (float)arg7, (Matrix)arg8, (int)arg9, (Matrix)arg10, (int)arg11, (float)arg12, (Matrix)arg13, (int)arg14) -> None :
docstring
C++ signature :
void DGEMM(i,c,c,i,i,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i)
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psi4.
DGEMV
()¶ Python Library Documentation: built-in function DGEMV in module psi4
DGEMV(...)
DGEMV( (int)arg1, (str)arg2, (int)arg3, (int)arg4, (float)arg5, (Matrix)arg6, (int)arg7, (Vector)arg8, (int)arg9, (float)arg10, (Vector)arg11, (int)arg12) -> None :
docstring
C++ signature :
void DGEMV(i,c,i,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i,d,N5boost10shared_ptrIN3psi6VectorEEE,i)
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psi4.
DGER
()¶ Python Library Documentation: built-in function DGER in module psi4
DGER(...)
DGER( (int)arg1, (int)arg2, (int)arg3, (float)arg4, (Vector)arg5, (int)arg6, (Vector)arg7, (int)arg8, (Matrix)arg9, (int)arg10) -> None :
docstring
C++ signature :
void DGER(i,i,i,d,N5boost10shared_ptrIN3psi6VectorEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i,N5boost10shared_ptrIN3psi6MatrixEEE,i)
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psi4.
DGETRF
()¶ Python Library Documentation: built-in function DGETRF in module psi4
DGETRF(...)
DGETRF( (int)arg1, (int)arg2, (int)arg3, (Matrix)arg4, (int)arg5, (IntVector)arg6) -> int :
docstring
C++ signature :
i DGETRF(i,i,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi9IntVectorEEE)
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psi4.
DGETRI
()¶ Python Library Documentation: built-in function DGETRI in module psi4
DGETRI(...)
DGETRI( (int)arg1, (int)arg2, (Matrix)arg3, (int)arg4, (IntVector)arg5, (Vector)arg6, (int)arg7) -> int :
docstring
C++ signature :
i DGETRI(i,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi9IntVectorEEE,N5boost10shared_ptrIN3psi6VectorEEE,i)
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psi4.
DGETRS
()¶ Python Library Documentation: built-in function DGETRS in module psi4
DGETRS(...)
DGETRS( (int)arg1, (str)arg2, (int)arg3, (int)arg4, (Matrix)arg5, (int)arg6, (IntVector)arg7, (Matrix)arg8, (int)arg9) -> int :
docstring
C++ signature :
i DGETRS(i,c,i,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi9IntVectorEEE,N5boost10shared_ptrIN3psi6MatrixEEE,i)
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psi4.
DNRM2
()¶ Python Library Documentation: built-in function DNRM2 in module psi4
DNRM2(...)
DNRM2( (int)arg1, (int)arg2, (Vector)arg3, (int)arg4) -> float :
docstring
C++ signature :
d DNRM2(i,m,N5boost10shared_ptrIN3psi6VectorEEE,i)
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psi4.
DPOTRF
()¶ Python Library Documentation: built-in function DPOTRF in module psi4
DPOTRF(...)
DPOTRF( (int)arg1, (str)arg2, (int)arg3, (Matrix)arg4, (int)arg5) -> int :
docstring
C++ signature :
i DPOTRF(i,c,i,N5boost10shared_ptrIN3psi6MatrixEEE,i)
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psi4.
DPOTRI
()¶ Python Library Documentation: built-in function DPOTRI in module psi4
DPOTRI(...)
DPOTRI( (int)arg1, (str)arg2, (int)arg3, (Matrix)arg4, (int)arg5) -> int :
docstring
C++ signature :
i DPOTRI(i,c,i,N5boost10shared_ptrIN3psi6MatrixEEE,i)
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psi4.
DPOTRS
()¶ Python Library Documentation: built-in function DPOTRS in module psi4
DPOTRS(...)
DPOTRS( (int)arg1, (str)arg2, (int)arg3, (int)arg4, (Matrix)arg5, (int)arg6, (Matrix)arg7, (int)arg8) -> int :
docstring
C++ signature :
i DPOTRS(i,c,i,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6MatrixEEE,i)
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psi4.
DROT
()¶ Python Library Documentation: built-in function DROT in module psi4
DROT(...)
DROT( (int)arg1, (int)arg2, (Vector)arg3, (int)arg4, (Vector)arg5, (int)arg6, (float)arg7, (float)arg8) -> None :
docstring
C++ signature :
void DROT(i,m,N5boost10shared_ptrIN3psi6VectorEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i,d,d)
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psi4.
DSBMV
()¶ Python Library Documentation: built-in function DSBMV in module psi4
DSBMV(...)
DSBMV( (int)arg1, (str)arg2, (int)arg3, (int)arg4, (float)arg5, (Matrix)arg6, (int)arg7, (Vector)arg8, (int)arg9, (float)arg10, (Vector)arg11, (int)arg12) -> None :
docstring
C++ signature :
void DSBMV(i,c,i,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i,d,N5boost10shared_ptrIN3psi6VectorEEE,i)
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psi4.
DSCAL
()¶ Python Library Documentation: built-in function DSCAL in module psi4
DSCAL(...)
DSCAL( (int)arg1, (int)arg2, (float)arg3, (Vector)arg4, (int)arg5) -> None :
docstring
C++ signature :
void DSCAL(i,m,d,N5boost10shared_ptrIN3psi6VectorEEE,i)
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psi4.
DSWAP
()¶ Python Library Documentation: built-in function DSWAP in module psi4
DSWAP(...)
DSWAP( (int)arg1, (int)arg2, (Vector)arg3, (int)arg4, (Vector)arg5, (int)arg6) -> None :
docstring
C++ signature :
void DSWAP(i,m,N5boost10shared_ptrIN3psi6VectorEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i)
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psi4.
DSYEV
()¶ Python Library Documentation: built-in function DSYEV in module psi4
DSYEV(...)
DSYEV( (int)arg1, (str)arg2, (str)arg3, (int)arg4, (Matrix)arg5, (int)arg6, (Vector)arg7, (Vector)arg8, (int)arg9) -> int :
docstring
C++ signature :
i DSYEV(i,c,c,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE,i)
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psi4.
DSYMM
()¶ Python Library Documentation: built-in function DSYMM in module psi4
DSYMM(...)
DSYMM( (int)arg1, (str)arg2, (str)arg3, (int)arg4, (int)arg5, (float)arg6, (Matrix)arg7, (int)arg8, (Matrix)arg9, (int)arg10, (float)arg11, (Matrix)arg12, (int)arg13) -> None :
docstring
C++ signature :
void DSYMM(i,c,c,i,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i)
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psi4.
DSYMV
()¶ Python Library Documentation: built-in function DSYMV in module psi4
DSYMV(...)
DSYMV( (int)arg1, (str)arg2, (int)arg3, (float)arg4, (Matrix)arg5, (int)arg6, (Vector)arg7, (int)arg8, (float)arg9, (Vector)arg10, (int)arg11) -> None :
docstring
C++ signature :
void DSYMV(i,c,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i,d,N5boost10shared_ptrIN3psi6VectorEEE,i)
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psi4.
DSYR
()¶ Python Library Documentation: built-in function DSYR in module psi4
DSYR(...)
DSYR( (int)arg1, (str)arg2, (int)arg3, (float)arg4, (Vector)arg5, (int)arg6, (Matrix)arg7, (int)arg8) -> None :
docstring
C++ signature :
void DSYR(i,c,i,d,N5boost10shared_ptrIN3psi6VectorEEE,i,N5boost10shared_ptrIN3psi6MatrixEEE,i)
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psi4.
DSYR2
()¶ Python Library Documentation: built-in function DSYR2 in module psi4
DSYR2(...)
DSYR2( (int)arg1, (str)arg2, (int)arg3, (float)arg4, (Vector)arg5, (int)arg6, (Vector)arg7, (int)arg8, (Matrix)arg9, (int)arg10) -> None :
docstring
C++ signature :
void DSYR2(i,c,i,d,N5boost10shared_ptrIN3psi6VectorEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i,N5boost10shared_ptrIN3psi6MatrixEEE,i)
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psi4.
DSYR2K
()¶ Python Library Documentation: built-in function DSYR2K in module psi4
DSYR2K(...)
DSYR2K( (int)arg1, (str)arg2, (str)arg3, (int)arg4, (int)arg5, (float)arg6, (Matrix)arg7, (int)arg8, (Matrix)arg9, (int)arg10, (float)arg11, (Matrix)arg12, (int)arg13) -> None :
docstring
C++ signature :
void DSYR2K(i,c,c,i,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i)
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psi4.
DSYRK
()¶ Python Library Documentation: built-in function DSYRK in module psi4
DSYRK(...)
DSYRK( (int)arg1, (str)arg2, (str)arg3, (int)arg4, (int)arg5, (float)arg6, (Matrix)arg7, (int)arg8, (float)arg9, (Matrix)arg10, (int)arg11) -> None :
docstring
C++ signature :
void DSYRK(i,c,c,i,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i)
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psi4.
DSYSV
()¶ Python Library Documentation: built-in function DSYSV in module psi4
DSYSV(...)
DSYSV( (int)arg1, (str)arg2, (int)arg3, (int)arg4, (Matrix)arg5, (int)arg6, (IntVector)arg7, (Matrix)arg8, (int)arg9, (Vector)arg10, (int)arg11) -> int :
docstring
C++ signature :
i DSYSV(i,c,i,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi9IntVectorEEE,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i)
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psi4.
DTBMV
()¶ Python Library Documentation: built-in function DTBMV in module psi4
DTBMV(...)
DTBMV( (int)arg1, (str)arg2, (str)arg3, (str)arg4, (int)arg5, (int)arg6, (Matrix)arg7, (int)arg8, (Vector)arg9, (int)arg10) -> None :
docstring
C++ signature :
void DTBMV(i,c,c,c,i,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i)
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psi4.
DTBSV
()¶ Python Library Documentation: built-in function DTBSV in module psi4
DTBSV(...)
DTBSV( (int)arg1, (str)arg2, (str)arg3, (str)arg4, (int)arg5, (int)arg6, (Matrix)arg7, (int)arg8, (Vector)arg9, (int)arg10) -> None :
docstring
C++ signature :
void DTBSV(i,c,c,c,i,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i)
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psi4.
DTRMM
()¶ Python Library Documentation: built-in function DTRMM in module psi4
DTRMM(...)
DTRMM( (int)arg1, (str)arg2, (str)arg3, (str)arg4, (str)arg5, (int)arg6, (int)arg7, (float)arg8, (Matrix)arg9, (int)arg10, (Matrix)arg11, (int)arg12) -> None :
docstring
C++ signature :
void DTRMM(i,c,c,c,c,i,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6MatrixEEE,i)
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psi4.
DTRMV
()¶ Python Library Documentation: built-in function DTRMV in module psi4
DTRMV(...)
DTRMV( (int)arg1, (str)arg2, (str)arg3, (str)arg4, (int)arg5, (Matrix)arg6, (int)arg7, (Vector)arg8, (int)arg9) -> None :
docstring
C++ signature :
void DTRMV(i,c,c,c,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i)
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psi4.
DTRSM
()¶ Python Library Documentation: built-in function DTRSM in module psi4
DTRSM(...)
DTRSM( (int)arg1, (str)arg2, (str)arg3, (str)arg4, (str)arg5, (int)arg6, (int)arg7, (float)arg8, (Matrix)arg9, (int)arg10, (Matrix)arg11, (int)arg12) -> None :
docstring
C++ signature :
void DTRSM(i,c,c,c,c,i,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6MatrixEEE,i)
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psi4.
DTRSV
()¶ Python Library Documentation: built-in function DTRSV in module psi4
DTRSV(...)
DTRSV( (int)arg1, (str)arg2, (str)arg3, (str)arg4, (int)arg5, (Matrix)arg6, (int)arg7, (Vector)arg8, (int)arg9) -> None :
docstring
C++ signature :
void DTRSV(i,c,c,c,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i)
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psi4.
IDAMAX
()¶ Python Library Documentation: built-in function IDAMAX in module psi4
IDAMAX(...)
IDAMAX( (int)arg1, (int)arg2, (Vector)arg3, (int)arg4) -> int :
docstring
C++ signature :
m IDAMAX(i,m,N5boost10shared_ptrIN3psi6VectorEEE,i)
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psi4.
adc
()¶ Python Library Documentation: built-in function adc in module psi4
adc(...)
adc( (Wavefunction)arg1) -> Wavefunction :
Runs the ADC propagator code, for excited states.
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE adc(N5boost10shared_ptrIN3psi12WavefunctionEEE)
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psi4.
atomic_displacements
()¶ Python Library Documentation: built-in function atomic_displacements in module psi4
atomic_displacements(...)
atomic_displacements( (Molecule)arg1) -> matrix_vector :
Returns list of displacements generated by displacing each atom in the +/- x, y, z directions
C++ signature :
St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE atomic_displacements(N5boost10shared_ptrIN3psi8MoleculeEEE)
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psi4.
be_quiet
()¶ Python Library Documentation: built-in function be_quiet in module psi4
be_quiet(...)
be_quiet() -> None :
Redirects output to /dev/null. To switch back to regular output mode, use reopen_outfile()
C++ signature :
void be_quiet()
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psi4.
benchmark_blas1
()¶ Python Library Documentation: built-in function benchmark_blas1 in module psi4
benchmark_blas1(...)
benchmark_blas1( (int)arg1, (float)arg2) -> None :
docstring
C++ signature :
void benchmark_blas1(i,d)
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psi4.
benchmark_blas2
()¶ Python Library Documentation: built-in function benchmark_blas2 in module psi4
benchmark_blas2(...)
benchmark_blas2( (int)arg1, (float)arg2) -> None :
docstring
C++ signature :
void benchmark_blas2(i,d)
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psi4.
benchmark_blas3
()¶ Python Library Documentation: built-in function benchmark_blas3 in module psi4
benchmark_blas3(...)
benchmark_blas3( (int)arg1, (float)arg2, (int)arg3) -> None :
docstring
C++ signature :
void benchmark_blas3(i,d,i)
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psi4.
benchmark_disk
()¶ Python Library Documentation: built-in function benchmark_disk in module psi4
benchmark_disk(...)
benchmark_disk( (int)arg1, (float)arg2) -> None :
docstring
C++ signature :
void benchmark_disk(i,d)
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psi4.
benchmark_integrals
()¶ Python Library Documentation: built-in function benchmark_integrals in module psi4
benchmark_integrals(...)
benchmark_integrals( (int)arg1, (float)arg2) -> None :
docstring
C++ signature :
void benchmark_integrals(i,d)
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psi4.
benchmark_math
()¶ Python Library Documentation: built-in function benchmark_math in module psi4
benchmark_math(...)
benchmark_math( (float)arg1) -> None :
docstring
C++ signature :
void benchmark_math(d)
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psi4.
ccdensity
()¶ Python Library Documentation: built-in function ccdensity in module psi4
ccdensity(...)
ccdensity( (Wavefunction)arg1) -> float :
Runs the code to compute coupled cluster density matrices.
C++ signature :
d ccdensity(N5boost10shared_ptrIN3psi12WavefunctionEEE)
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psi4.
ccenergy
()¶ Python Library Documentation: built-in function ccenergy in module psi4
ccenergy(...)
ccenergy( (Wavefunction)arg1) -> Wavefunction :
Runs the coupled cluster energy code.
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE ccenergy(N5boost10shared_ptrIN3psi12WavefunctionEEE)
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psi4.
cceom
()¶ Python Library Documentation: built-in function cceom in module psi4
cceom(...)
cceom( (Wavefunction)arg1) -> float :
Runs the equation of motion coupled cluster code, for excited states.
C++ signature :
d cceom(N5boost10shared_ptrIN3psi12WavefunctionEEE)
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psi4.
cchbar
()¶ Python Library Documentation: built-in function cchbar in module psi4
cchbar(...)
cchbar( (Wavefunction)arg1) -> None :
Runs the code to generate the similarity transformed Hamiltonian.
C++ signature :
void cchbar(N5boost10shared_ptrIN3psi12WavefunctionEEE)
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psi4.
cclambda
()¶ Python Library Documentation: built-in function cclambda in module psi4
cclambda(...)
cclambda( (Wavefunction)arg1) -> Wavefunction :
Runs the coupled cluster lambda equations code.
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE cclambda(N5boost10shared_ptrIN3psi12WavefunctionEEE)
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psi4.
ccresponse
()¶ Python Library Documentation: built-in function ccresponse in module psi4
ccresponse(...)
ccresponse( (Wavefunction)arg1) -> float :
Runs the coupled cluster response theory code.
C++ signature :
d ccresponse(N5boost10shared_ptrIN3psi12WavefunctionEEE)
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psi4.
ccsort
()¶ Python Library Documentation: built-in function ccsort in module psi4
ccsort(...)
ccsort() -> float :
Runs CCSORT, which reorders integrals for use in the coupled cluster codes.
C++ signature :
d ccsort()
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psi4.
cctransort
()¶ Python Library Documentation: built-in function cctransort in module psi4
cctransort(...)
cctransort( (Wavefunction)arg1) -> None :
Runs CCTRANSORT, which transforms and reorders integrals for use in the coupled cluster codes.
C++ signature :
void cctransort(N5boost10shared_ptrIN3psi12WavefunctionEEE)
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psi4.
cctriples
()¶ Python Library Documentation: built-in function cctriples in module psi4
cctriples(...)
cctriples( (Wavefunction)arg1) -> float :
Runs the coupled cluster (T) energy code.
C++ signature :
d cctriples(N5boost10shared_ptrIN3psi12WavefunctionEEE)
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psi4.
clean
()¶ Python Library Documentation: built-in function clean in module psi4
clean(...)
clean() -> None :
Function to remove scratch files. Call between independent jobs.
C++ signature :
void clean()
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psi4.
clean_variables
()¶ Python Library Documentation: built-in function clean_variables in module psi4
clean_variables(...)
clean_variables() -> None :
Empties all PSI variables that have set internally.
C++ signature :
void clean_variables()
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psi4.
close_outfile
()¶ Python Library Documentation: built-in function close_outfile in module psi4
close_outfile(...)
close_outfile() -> None :
Closes the output file.
C++ signature :
void close_outfile()
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psi4.
compute_shell
()¶ Python Library Documentation: built-in function compute_shell in module psi4
compute_shell(...)
compute_shell( (TwoBodyAOInt)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> int :
docstring
C++ signature :
m compute_shell(N3psi12TwoBodyAOIntE {lvalue},i,i,i,i)
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psi4.
dcft
()¶ Python Library Documentation: built-in function dcft in module psi4
dcft(...)
dcft( (Wavefunction)arg1) -> Wavefunction :
Runs the density cumulant functional theory code.
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE dcft(N5boost10shared_ptrIN3psi12WavefunctionEEE)
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psi4.
detci
()¶ Python Library Documentation: built-in function detci in module psi4
detci(...)
detci( (Wavefunction)arg1) -> Wavefunction :
Runs the determinant-based configuration interaction code.
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE detci(N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.
dfmp2
()¶ Python Library Documentation: built-in function dfmp2 in module psi4
dfmp2(...)
dfmp2( (Wavefunction)arg1) -> Wavefunction :
Runs the DF-MP2 code.
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE dfmp2(N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.
dfocc
()¶ Python Library Documentation: built-in function dfocc in module psi4
dfocc(...)
dfocc( (Wavefunction)arg1) -> Wavefunction :
Runs the density-fitted orbital optimized CC codes.
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE dfocc(N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.
displace_atom
()¶ Python Library Documentation: built-in function displace_atom in module psi4
displace_atom(...)
displace_atom( (Matrix)arg1, (int)arg2, (int)arg3, (int)arg4, (float)arg5) -> Matrix :
Displaces one coordinate of single atom.
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE displace_atom(N5boost10shared_ptrIN3psi6MatrixEEE,i,i,i,d)
-
psi4.
dmrg
()¶ Python Library Documentation: built-in function dmrg in module psi4
dmrg(...)
dmrg( (Wavefunction)arg1) -> Wavefunction :
Runs the DMRG code.
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE dmrg(N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.
efp_init
()¶ Python Library Documentation: built-in function efp_init in module psi4
efp_init(...)
efp_init() -> EFP :
Initializes the EFP library and returns an EFP object.
C++ signature :
N5boost10shared_ptrIN3psi3efp3EFPEEE efp_init()
-
psi4.
efp_set_options
()¶ Python Library Documentation: built-in function efp_set_options in module psi4
efp_set_options(...)
efp_set_options() -> None :
Set EFP options from environment options object.
C++ signature :
void efp_set_options()
-
psi4.
fd_1_0
()¶ Python Library Documentation: built-in function fd_1_0 in module psi4
fd_1_0(...)
fd_1_0( (Molecule)arg1, (list)arg2) -> Matrix :
Performs a finite difference gradient computation, from energy points.
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE fd_1_0(N5boost10shared_ptrIN3psi8MoleculeEEE,N5boost6python4listE)
-
psi4.
fd_freq_0
()¶ Python Library Documentation: built-in function fd_freq_0 in module psi4
fd_freq_0(...)
fd_freq_0( (Molecule)arg1, (list)arg2, (int)arg3) -> Matrix :
Performs a finite difference frequency computation, from energy points, for a given irrep.
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE fd_freq_0(N5boost10shared_ptrIN3psi8MoleculeEEE,N5boost6python4listE,i)
-
psi4.
fd_freq_1
()¶ Python Library Documentation: built-in function fd_freq_1 in module psi4
fd_freq_1(...)
fd_freq_1( (Molecule)arg1, (list)arg2, (int)arg3) -> Matrix :
Performs a finite difference frequency computation, from gradients, for a given irrep.
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE fd_freq_1(N5boost10shared_ptrIN3psi8MoleculeEEE,N5boost6python4listE,i)
-
psi4.
fd_geoms_1_0
()¶ Python Library Documentation: built-in function fd_geoms_1_0 in module psi4
fd_geoms_1_0(...)
fd_geoms_1_0( (Molecule)arg1) -> matrix_vector :
Gets list of displacements needed for a finite difference gradient computation, from energy points.
C++ signature :
St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE fd_geoms_1_0(N5boost10shared_ptrIN3psi8MoleculeEEE)
-
psi4.
fd_geoms_freq_0
()¶ Python Library Documentation: built-in function fd_geoms_freq_0 in module psi4
fd_geoms_freq_0(...)
fd_geoms_freq_0( (Molecule)arg1, (int)arg2) -> matrix_vector :
Gets list of displacements needed for a finite difference frequency computation, from energy points, for a given irrep.
C++ signature :
St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE fd_geoms_freq_0(N5boost10shared_ptrIN3psi8MoleculeEEE,i)
-
psi4.
fd_geoms_freq_1
()¶ Python Library Documentation: built-in function fd_geoms_freq_1 in module psi4
fd_geoms_freq_1(...)
fd_geoms_freq_1( (Molecule)arg1, (int)arg2) -> matrix_vector :
Gets list of displacements needed fof a finite difference frequency computation, from gradients, for a given irrep
C++ signature :
St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE fd_geoms_freq_1(N5boost10shared_ptrIN3psi8MoleculeEEE,i)
-
psi4.
fisapt
()¶ Python Library Documentation: built-in function fisapt in module psi4
fisapt(...)
fisapt( (Wavefunction)arg1) -> float :
Runs the functional-group intramolecular symmetry adapted perturbation theory code.
C++ signature :
d fisapt(N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.
flush_outfile
()¶ Python Library Documentation: built-in function flush_outfile in module psi4
flush_outfile(...)
flush_outfile() -> None :
Flushes the output file.
C++ signature :
void flush_outfile()
-
psi4.
fnocc
()¶ Python Library Documentation: built-in function fnocc in module psi4
fnocc(...)
fnocc( (Wavefunction)arg1) -> Wavefunction :
Runs the fno-ccsd(t)/qcisd(t)/mp4/cepa energy code
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE fnocc(N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.
get_active_efp
()¶ Python Library Documentation: built-in function get_active_efp in module psi4
get_active_efp(...)
get_active_efp() -> EFP :
Returns the currently active EFP object.
C++ signature :
N5boost10shared_ptrIN3psi3efp3EFPEEE get_active_efp()
-
psi4.
get_active_molecule
()¶ Python Library Documentation: built-in function get_active_molecule in module psi4
get_active_molecule(...)
get_active_molecule() -> Molecule :
Returns the currently active molecule object.
C++ signature :
N5boost10shared_ptrIN3psi8MoleculeEEE get_active_molecule()
-
psi4.
get_array_variable
()¶ Python Library Documentation: built-in function get_array_variable in module psi4
get_array_variable(...)
get_array_variable( (str)arg1) -> Matrix :
Returns one of the PSI variables set internally by the modules or python driver (see manual for full listing of variables available).
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE get_array_variable(Ss)
-
psi4.
get_array_variables
()¶ Python Library Documentation: built-in function get_array_variables in module psi4
get_array_variables(...)
get_array_variables() -> dict :
Returns dictionary of the PSI variables set internally by the modules or python driver.
C++ signature :
N5boost6python4dictE get_array_variables()
-
psi4.
get_atomic_point_charges
()¶ Python Library Documentation: built-in function get_atomic_point_charges in module psi4
get_atomic_point_charges(...)
get_atomic_point_charges() -> Vector :
Returns the most recently computed atomic point charges, as a double * object.
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE get_atomic_point_charges()
-
psi4.
get_efp_torque
()¶ Python Library Documentation: built-in function get_efp_torque in module psi4
get_efp_torque(...)
get_efp_torque() -> Matrix :
Returns the most recently computed gradient for the EFP portion, as a Nefp by 6 Matrix object.
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE get_efp_torque()
-
psi4.
get_frequencies
()¶ Python Library Documentation: built-in function get_frequencies in module psi4
get_frequencies(...)
get_frequencies() -> Vector :
Returns the most recently computed frequencies, as a 3N-6 Vector object.
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE get_frequencies()
-
psi4.
get_global_option
()¶ Python Library Documentation: built-in function get_global_option in module psi4
get_global_option(...)
get_global_option( (str)arg1) -> object :
Given a string of a keyword name arg1, returns the value associated with the keyword from the global options. Returns error if keyword is not recognized.
C++ signature :
N5boost6python3api6objectE get_global_option(Ss)
-
psi4.
get_global_option_list
()¶ Python Library Documentation: built-in function get_global_option_list in module psi4
get_global_option_list(...)
get_global_option_list() -> list :
Returns a list of all global options.
C++ signature :
N5boost6python4listE get_global_option_list()
-
psi4.
get_gradient
()¶ Python Library Documentation: built-in function get_gradient in module psi4
get_gradient(...)
get_gradient() -> Matrix :
Returns the most recently computed gradient, as a N by 3 Matrix object.
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE get_gradient()
-
psi4.
get_input_directory
()¶ Python Library Documentation: built-in function get_input_directory in module psi4
get_input_directory(...)
get_input_directory() -> str :
Returns the location of the input file.
C++ signature :
Ss get_input_directory()
-
psi4.
get_legacy_molecule
()¶ Python Library Documentation: built-in function get_legacy_molecule in module psi4
get_legacy_molecule(...)
get_legacy_molecule() -> Molecule :
Returns the currently active molecule object.
C++ signature :
N5boost10shared_ptrIN3psi8MoleculeEEE get_legacy_molecule()
-
psi4.
get_local_option
()¶ Python Library Documentation: built-in function get_local_option in module psi4
get_local_option(...)
get_local_option( (str)arg1, (str)arg2) -> object :
Given a string of a keyword name arg2 and a particular module arg1, returns the value associated with the keyword in the module options scope. Returns error if keyword is not recognized for the module.
C++ signature :
N5boost6python3api6objectE get_local_option(Ss,Ss)
-
psi4.
get_memory
()¶ Python Library Documentation: built-in function get_memory in module psi4
get_memory(...)
get_memory() -> int :
Returns the amount of memory available to Psi (in bytes).
C++ signature :
m get_memory()
-
psi4.
get_option
()¶ Python Library Documentation: built-in function get_option in module psi4
get_option(...)
get_option( (str)arg1, (str)arg2) -> object :
Given a string of a keyword name arg2 and a particular module arg1, returns the local value associated with the keyword if it’s been set, else the global value if it’s been set, else the local default value. Returns error if keyword is not recognized globally or if keyword is not recognized for the module.
C++ signature :
N5boost6python3api6objectE get_option(Ss,Ss)
-
psi4.
get_variable
()¶ Python Library Documentation: built-in function get_variable in module psi4
get_variable(...)
get_variable( (str)arg1) -> float :
Returns one of the PSI variables set internally by the modules or python driver (see manual for full listing of variables available).
C++ signature :
d get_variable(Ss)
-
psi4.
get_variables
()¶ Python Library Documentation: built-in function get_variables in module psi4
get_variables(...)
get_variables() -> dict :
Returns dictionary of the PSI variables set internally by the modules or python driver.
C++ signature :
N5boost6python4dictE get_variables()
-
psi4.
get_writer_file_prefix
()¶ Python Library Documentation: built-in function get_writer_file_prefix in module psi4
get_writer_file_prefix(...)
get_writer_file_prefix( (str)arg1) -> str :
Returns the prefix to use for writing files for external programs.
C++ signature :
Ss get_writer_file_prefix(Ss)
-
psi4.
git_version
()¶ Python Library Documentation: built-in function git_version in module psi4
git_version(...)
git_version() -> str :
Returns the git version of this copy of Psi.
C++ signature :
PKc git_version()
-
psi4.
has_global_option_changed
()¶ Python Library Documentation: built-in function has_global_option_changed in module psi4
has_global_option_changed(...)
has_global_option_changed( (str)arg1) -> bool :
Returns boolean for whether the keyword arg1 has been touched in the global scope, by either user or code. Notwithstanding, code is written such that in practice, this returns whether the option has been touched in the global scope by the user.
C++ signature :
b has_global_option_changed(Ss)
-
psi4.
has_local_option_changed
()¶ Python Library Documentation: built-in function has_local_option_changed in module psi4
has_local_option_changed(...)
has_local_option_changed( (str)arg1, (str)arg2) -> bool :
Returns boolean for whether the keyword arg2 has been touched in the scope of the specified module arg1, by either user or code. Notwithstanding, code is written such that in practice, this returns whether the option has been touched in the module scope by the user.
C++ signature :
b has_local_option_changed(Ss,Ss)
-
psi4.
has_option_changed
()¶ Python Library Documentation: built-in function has_option_changed in module psi4
has_option_changed(...)
has_option_changed( (str)arg1, (str)arg2) -> bool :
Returns boolean for whether the option arg2 has been touched either locally to the specified module arg1 or globally, by either user or code. Notwithstanding, code is written such that in practice, this returns whether the option has been touched by the user.
C++ signature :
b has_option_changed(Ss,Ss)
-
psi4.
legacy_wavefunction
()¶ Python Library Documentation: built-in function legacy_wavefunction in module psi4
legacy_wavefunction(...)
legacy_wavefunction() -> Wavefunction :
Returns the current legacy_wavefunction object from the most recent computation.
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE legacy_wavefunction()
-
psi4.
libfock
()¶ Python Library Documentation: built-in function libfock in module psi4
libfock(...)
libfock( (Wavefunction)arg1) -> Wavefunction :
Runs a CPHF calculation, using libfock.
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE libfock(N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.
mcscf
()¶ Python Library Documentation: built-in function mcscf in module psi4
mcscf(...)
mcscf( (Wavefunction)arg1) -> Wavefunction :
Runs the MCSCF code, (N.B. restricted to certain active spaces).
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE mcscf(N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.
mrcc_generate_input
()¶ Python Library Documentation: built-in function mrcc_generate_input in module psi4
mrcc_generate_input(...)
mrcc_generate_input( (Wavefunction)arg1, (dict)arg2) -> PsiReturnType :
Generates an input for Kallay’s MRCC code.
C++ signature :
N3psi13PsiReturnTypeE mrcc_generate_input(N5boost10shared_ptrIN3psi12WavefunctionEEE,N5boost6python4dictE)
-
psi4.
mrcc_load_densities
()¶ Python Library Documentation: built-in function mrcc_load_densities in module psi4
mrcc_load_densities(...)
mrcc_load_densities( (Wavefunction)arg1, (dict)arg2) -> PsiReturnType :
Reads in the density matrices from Kallay’s MRCC code.
C++ signature :
N3psi13PsiReturnTypeE mrcc_load_densities(N5boost10shared_ptrIN3psi12WavefunctionEEE,N5boost6python4dictE)
-
psi4.
new_wavefunction
()¶ Python Library Documentation: built-in function new_wavefunction in module psi4
new_wavefunction(...)
new_wavefunction( (Molecule)arg1, (str)arg2) -> Wavefunction :
Builds a new wavefunction from scratch.
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE new_wavefunction(N5boost10shared_ptrIN3psi8MoleculeEEE,Ss)
-
psi4.
nthread
()¶ Python Library Documentation: built-in function nthread in module psi4
nthread(...)
nthread() -> int :
Returns the number of threads to use in SMP parallel computations.
C++ signature :
i nthread()
-
psi4.
nuclear_dipole
()¶ Python Library Documentation: built-in function nuclear_dipole in module psi4
nuclear_dipole(...)
nuclear_dipole( (Molecule)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE nuclear_dipole(N5boost10shared_ptrIN3psi8MoleculeEEE)
-
psi4.
occ
()¶ Python Library Documentation: built-in function occ in module psi4
occ(...)
occ( (Wavefunction)arg1) -> Wavefunction :
Runs the orbital optimized CC codes.
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE occ(N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.
opt_clean
()¶ Python Library Documentation: built-in function opt_clean in module psi4
opt_clean(...)
opt_clean() -> None :
Cleans up the optimizer’s scratch files.
C++ signature :
void opt_clean()
-
psi4.
optking
()¶ Python Library Documentation: built-in function optking in module psi4
optking(...)
optking() -> int :
Runs the geometry optimization / frequency analysis code.
C++ signature :
i optking()
-
psi4.
outfile_name
()¶ Python Library Documentation: built-in function outfile_name in module psi4
outfile_name(...)
outfile_name() -> str :
Returns the name of the output file.
C++ signature :
Ss outfile_name()
-
psi4.
plugin
()¶ Python Library Documentation: built-in function plugin in module psi4
plugin(...)
plugin( (str)arg1, (Wavefunction)arg2) -> Wavefunction :
docstring
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE plugin(Ss,N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.
plugin_close
()¶ Python Library Documentation: built-in function plugin_close in module psi4
plugin_close(...)
plugin_close( (str)arg1) -> None :
docstring
C++ signature :
void plugin_close(Ss)
-
psi4.
plugin_close_all
()¶ Python Library Documentation: built-in function plugin_close_all in module psi4
plugin_close_all(...)
plugin_close_all() -> None :
docstring
C++ signature :
void plugin_close_all()
-
psi4.
plugin_load
()¶ Python Library Documentation: built-in function plugin_load in module psi4
plugin_load(...)
plugin_load( (str)arg1) -> int :
docstring
C++ signature :
i plugin_load(Ss)
-
psi4.
prepare_options_for_module
()¶ Python Library Documentation: built-in function prepare_options_for_module in module psi4
prepare_options_for_module(...)
prepare_options_for_module( (str)arg1) -> None :
Sets the options module up to return options pertaining to the named argument (e.g. SCF).
C++ signature :
void prepare_options_for_module(Ss)
-
psi4.
print_global_options
()¶ Python Library Documentation: built-in function print_global_options in module psi4
print_global_options(...)
print_global_options() -> None :
Prints the currently set global (all modules) options to the output file.
C++ signature :
void print_global_options()
-
psi4.
print_options
()¶ Python Library Documentation: built-in function print_options in module psi4
print_options(...)
print_options() -> None :
Prints the currently set options (to the output file) for the current module.
C++ signature :
void print_options()
-
psi4.
print_out
()¶ Python Library Documentation: built-in function print_out in module psi4
print_out(...)
print_out( (str)arg1) -> None :
Prints a string (using sprintf-like notation) to the output file.
C++ signature :
void print_out(Ss)
-
psi4.
print_variables
()¶ Python Library Documentation: built-in function print_variables in module psi4
print_variables(...)
print_variables() -> None :
Prints all PSI variables that have been set internally.
C++ signature :
void print_variables()
-
psi4.
psi_top_srcdir
()¶ Python Library Documentation: built-in function psi_top_srcdir in module psi4
psi_top_srcdir(...)
psi_top_srcdir() -> str :
Returns the location of the source code.
C++ signature :
Ss psi_top_srcdir()
-
psi4.
psimrcc
()¶ Python Library Documentation: built-in function psimrcc in module psi4
psimrcc(...)
psimrcc( (Wavefunction)arg1) -> float :
Runs the multireference coupled cluster code.
C++ signature :
d psimrcc(N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.
reopen_outfile
()¶ Python Library Documentation: built-in function reopen_outfile in module psi4
reopen_outfile(...)
reopen_outfile() -> None :
Reopens the output file.
C++ signature :
void reopen_outfile()
-
psi4.
revoke_global_option_changed
()¶ Python Library Documentation: built-in function revoke_global_option_changed in module psi4
revoke_global_option_changed(...)
revoke_global_option_changed( (str)arg1) -> None :
Given a string of a keyword name arg1, sets the has_changed attribute in the global options scope to false. Used in python driver when a function sets the value of an option. Before the function exits, this command is called on the option so that has_changed reflects whether the user (not the program) has touched the option.
C++ signature :
void revoke_global_option_changed(Ss)
-
psi4.
revoke_local_option_changed
()¶ Python Library Documentation: built-in function revoke_local_option_changed in module psi4
revoke_local_option_changed(...)
revoke_local_option_changed( (str)arg1, (str)arg2) -> None :
Given a string of a keyword name arg2 and a particular module arg1, sets the has_changed attribute in the module options scope to false. Used in python driver when a function sets the value of an option. Before the function exits, this command is called on the option so that has_changed reflects whether the user (not the program) has touched the option.
C++ signature :
void revoke_local_option_changed(Ss,Ss)
-
psi4.
run_gdma
()¶ Python Library Documentation: built-in function run_gdma in module psi4
run_gdma(...)
run_gdma( (Wavefunction)arg1, (str)arg2) -> float :
Runs the GDMA code.
C++ signature :
d run_gdma(N5boost10shared_ptrIN3psi12WavefunctionEEE,Ss)
-
psi4.
sapt
()¶ Python Library Documentation: built-in function sapt in module psi4
sapt(...)
sapt( (Wavefunction)arg1, (Wavefunction)arg2, (Wavefunction)arg3) -> float :
Runs the symmetry adapted perturbation theory code.
C++ signature :
d sapt(N5boost10shared_ptrIN3psi12WavefunctionEEE,N5boost10shared_ptrIN3psi12WavefunctionEEE,N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.
scatter
()¶ Python Library Documentation: built-in function scatter in module psi4
scatter(...)
scatter( (Molecule)arg1, (float)arg2, (list)arg3, (list)arg4, (list)arg5) -> None :
New Scatter function.
C++ signature :
void scatter(N5boost10shared_ptrIN3psi8MoleculeEEE,d,N5boost6python4listE,N5boost6python4listE,N5boost6python4listE)
-
psi4.
scf
()¶ Python Library Documentation: built-in function scf in module psi4
scf(...)
scf( (Wavefunction)arg1, (object)arg2, (object)arg3) -> Wavefunction :
Runs the SCF code.
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE scf(N5boost10shared_ptrIN3psi12WavefunctionEEE,P7_object,P7_object)
-
psi4.
scfgrad
()¶ Python Library Documentation: built-in function scfgrad in module psi4
scfgrad(...)
scfgrad( (Wavefunction)arg1) -> Matrix :
Run scfgrad, which is a specialized DF-SCF gradient program.
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE scfgrad(N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.
scfhess
()¶ Python Library Documentation: built-in function scfhess in module psi4
scfhess(...)
scfhess( (Wavefunction)arg1) -> Matrix :
Run scfhess, which is a specialized DF-SCF hessian program.
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE scfhess(N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.
set_active_molecule
()¶ Python Library Documentation: built-in function set_active_molecule in module psi4
set_active_molecule(...)
set_active_molecule( (Molecule)arg1) -> None :
Activates a previously defined (in the input) molecule, by name.
C++ signature :
void set_active_molecule(N5boost10shared_ptrIN3psi8MoleculeEEE)
-
psi4.
set_array_variable
()¶ Python Library Documentation: built-in function set_array_variable in module psi4
set_array_variable(...)
set_array_variable( (str)arg1, (Matrix)arg2) -> None :
Sets a PSI variable, by name.
C++ signature :
void set_array_variable(Ss,N5boost10shared_ptrIN3psi6MatrixEEE)
-
psi4.
set_efp_torque
()¶ Python Library Documentation: built-in function set_efp_torque in module psi4
set_efp_torque(...)
set_efp_torque( (Matrix)arg1) -> None :
Assigns the global EFP gradient to the values stored in the Nefp by 6 Matrix argument.
C++ signature :
void set_efp_torque(N5boost10shared_ptrIN3psi6MatrixEEE)
-
psi4.
set_frequencies
()¶ Python Library Documentation: built-in function set_frequencies in module psi4
set_frequencies(...)
set_frequencies( (Vector)arg1) -> None :
Assigns the global frequencies to the values stored in the 3N-6 Vector argument.
C++ signature :
void set_frequencies(N5boost10shared_ptrIN3psi6VectorEEE)
-
psi4.
set_global_option
()¶ Python Library Documentation: built-in function set_global_option in module psi4
set_global_option(...)
set_global_option( (str)arg1, (str)arg2) -> bool :
Sets value arg2 to string keyword arg1 for all modules.
C++ signature :
b set_global_option(Ss,Ss)set_global_option( (str)arg1, (float)arg2) -> bool :
Sets value arg2 to double keyword arg1 for all modules.
C++ signature :
b set_global_option(Ss,d)set_global_option( (str)arg1, (int)arg2) -> bool :
Sets value arg2 to integer keyword arg1 for all modules.
C++ signature :
b set_global_option(Ss,i)set_global_option( (str)arg1, (list)arg2 [, (object)arg3]) -> bool :
C++ signature :
b set_global_option(Ss,N5boost6python4listE [,PN3psi8DataTypeE])
-
psi4.
set_global_option_python
()¶ Python Library Documentation: built-in function set_global_option_python in module psi4
set_global_option_python(...)
set_global_option_python( (str)arg1, (object)arg2) -> bool :
Sets a global option to a Python object type.
C++ signature :
b set_global_option_python(Ss,N5boost6python3api6objectE {lvalue})
-
psi4.
set_gradient
()¶ Python Library Documentation: built-in function set_gradient in module psi4
set_gradient(...)
set_gradient( (Matrix)arg1) -> None :
Assigns the global gradient to the values stored in the N by 3 Matrix argument.
C++ signature :
void set_gradient(N5boost10shared_ptrIN3psi6MatrixEEE)
-
psi4.
set_legacy_molecule
()¶ Python Library Documentation: built-in function set_legacy_molecule in module psi4
set_legacy_molecule(...)
set_legacy_molecule( (Molecule)arg1) -> None :
Activates a previously defined (in the input) molecule, by name.
C++ signature :
void set_legacy_molecule(N5boost10shared_ptrIN3psi8MoleculeEEE)
-
psi4.
set_legacy_wavefunction
()¶ Python Library Documentation: built-in function set_legacy_wavefunction in module psi4
set_legacy_wavefunction(...)
set_legacy_wavefunction( (Wavefunction)arg1) -> None :
Returns the current legacy_wavefunction object from the most recent computation.
C++ signature :
void set_legacy_wavefunction(N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.
set_local_option
()¶ Python Library Documentation: built-in function set_local_option in module psi4
set_local_option(...)
set_local_option( (str)arg1, (str)arg2, (str)arg3) -> bool :
Sets value arg3 to string keyword arg2 scoped only to a specific module arg1.
C++ signature :
b set_local_option(Ss,Ss,Ss)set_local_option( (str)arg1, (str)arg2, (float)arg3) -> bool :
Sets value arg3 to double keyword arg2 scoped only to a specific module arg1.
C++ signature :
b set_local_option(Ss,Ss,d)set_local_option( (str)arg1, (str)arg2, (int)arg3) -> bool :
Sets value arg3 to integer keyword arg2 scoped only to a specific module arg1.
C++ signature :
b set_local_option(Ss,Ss,i)set_local_option( (str)arg1, (str)arg2, (list)arg3 [, (object)arg4]) -> bool :
C++ signature :
b set_local_option(Ss,Ss,N5boost6python4listE [,PN3psi8DataTypeE])
-
psi4.
set_local_option_python
()¶ Python Library Documentation: built-in function set_local_option_python in module psi4
set_local_option_python(...)
set_local_option_python( (str)arg1, (object)arg2) -> None :
Sets an option to a Python object, but scoped only to a single module.
C++ signature :
void set_local_option_python(Ss,N5boost6python3api6objectE {lvalue})
-
psi4.
set_memory
()¶ Python Library Documentation: built-in function set_memory in module psi4
set_memory(...)
set_memory( (int)arg1) -> None :
Sets the memory available to Psi (in bytes).
C++ signature :
void set_memory(m)
-
psi4.
set_nthread
()¶ Python Library Documentation: built-in function set_nthread in module psi4
set_nthread(...)
set_nthread( (int)arg1) -> None :
Sets the number of threads to use in SMP parallel computations.
C++ signature :
void set_nthread(i)
-
psi4.
set_parent_symmetry
()¶ Python Library Documentation: built-in function set_parent_symmetry in module psi4
set_parent_symmetry(...)
set_parent_symmetry( (str)arg1) -> None :
Sets the symmetry of the ‘parent’ (undisplaced) geometry, by Schoenflies symbol, at the beginning of a finite difference computation.
C++ signature :
void set_parent_symmetry(Ss)
-
psi4.
set_variable
()¶ Python Library Documentation: built-in function set_variable in module psi4
set_variable(...)
set_variable( (str)arg1, (float)arg2) -> None :
Sets a PSI variable, by name.
C++ signature :
void set_variable(Ss,d)
-
psi4.
thermo
()¶ Python Library Documentation: built-in function thermo in module psi4
thermo(...)
thermo( (Wavefunction)arg1, (Vector)arg2) -> float :
Computes thermodynamic data.
C++ signature :
d thermo(N5boost10shared_ptrIN3psi12WavefunctionEEE,N5boost10shared_ptrIN3psi6VectorEEE)
-
psi4.
transqt2
()¶ Python Library Documentation: built-in function transqt2 in module psi4
transqt2(...)
transqt2( (Wavefunction)arg1) -> float :
Runs the (deprecated) transformation code.
C++ signature :
d transqt2(N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.
version
()¶ Python Library Documentation: built-in function version in module psi4
version(...)
version() -> str :
Returns the version ID of this copy of Psi.
C++ signature :
PKc version()
AOShellCombinationsIterator¶
-
psi4.AOShellCombinationsIterator.
first
()¶ Python Library Documentation: method first
first(...) unbound psi4.AOShellCombinationsIterator method
first( (AOShellCombinationsIterator)arg1) -> None :
docstring
C++ signature :
void first(N3psi27AOShellCombinationsIteratorE {lvalue})
-
psi4.AOShellCombinationsIterator.
is_done
()¶ Python Library Documentation: method is_done
is_done(...) unbound psi4.AOShellCombinationsIterator method
is_done( (AOShellCombinationsIterator)arg1) -> bool :
docstring
C++ signature :
b is_done(N3psi27AOShellCombinationsIteratorE {lvalue})
-
psi4.AOShellCombinationsIterator.
next
()¶ Python Library Documentation: method next
next(...) unbound psi4.AOShellCombinationsIterator method
next( (AOShellCombinationsIterator)arg1) -> None :
docstring
C++ signature :
void next(N3psi27AOShellCombinationsIteratorE {lvalue})
-
psi4.AOShellCombinationsIterator.
p
()¶ Python Library Documentation: property
docstring
-
psi4.AOShellCombinationsIterator.
q
()¶ Python Library Documentation: property
docstring
-
psi4.AOShellCombinationsIterator.
r
()¶ Python Library Documentation: property
docstring
-
psi4.AOShellCombinationsIterator.
s
()¶ Python Library Documentation: property
docstring
AngularMomentumInt¶
-
psi4.AngularMomentumInt.
basis
()¶ Python Library Documentation: property
The basis set on center one
-
psi4.AngularMomentumInt.
basis1
()¶ Python Library Documentation: property
The basis set on center one
-
psi4.AngularMomentumInt.
basis2
()¶ Python Library Documentation: property
The basis set on center two
-
psi4.AngularMomentumInt.
compute_shell
()¶ Python Library Documentation: method compute_shell
compute_shell(...) unbound psi4.AngularMomentumInt method
compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :
docstring
C++ signature :
void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
-
psi4.AngularMomentumInt.
origin
()¶ Python Library Documentation: property
The origin about which the one body ints are being computed.
-
psi4.AngularMomentumInt.
py_buffer
()¶ Python Library Documentation: property
docstring
-
psi4.AngularMomentumInt.
py_buffer_object
()¶ Python Library Documentation: property
docstring
-
psi4.AngularMomentumInt.
set_enable_pybuffer
()¶ Python Library Documentation: method set_enable_pybuffer
set_enable_pybuffer(...) unbound psi4.AngularMomentumInt method
set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :
docstring
C++ signature :
void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)
BasisSet¶
-
psi4.BasisSet.
ao_to_shell
()¶ Python Library Documentation: method ao_to_shell
ao_to_shell(...) unbound psi4.BasisSet method
ao_to_shell( (BasisSet)arg1, (int)arg2) -> int :
docstring
C++ signature :
i ao_to_shell(N3psi8BasisSetE {lvalue},i)
-
psi4.BasisSet.
construct
()¶ Python Library Documentation: built-in function construct
construct(...)
construct( (BasisSetParser)arg1, (Molecule)arg2, (str)arg3) -> BasisSet :
docstring
C++ signature :
N5boost10shared_ptrIN3psi8BasisSetEEE construct(N5boost10shared_ptrIN3psi14BasisSetParserEEE,N5boost10shared_ptrIN3psi8MoleculeEEE,Ss)
-
psi4.BasisSet.
decontract
()¶ Python Library Documentation: method decontract
decontract(...) unbound psi4.BasisSet method
decontract( (BasisSet)arg1) -> BasisSet :
docstring
C++ signature :
N5boost10shared_ptrIN3psi8BasisSetEEE decontract(N3psi8BasisSetE {lvalue})
-
psi4.BasisSet.
function_to_center
()¶ Python Library Documentation: method function_to_center
function_to_center(...) unbound psi4.BasisSet method
function_to_center( (BasisSet)arg1, (int)arg2) -> int :
Given a function number, return the number of the center it is on.
C++ signature :
i function_to_center(N3psi8BasisSetE {lvalue},i)
-
psi4.BasisSet.
function_to_shell
()¶ Python Library Documentation: method function_to_shell
function_to_shell(...) unbound psi4.BasisSet method
function_to_shell( (BasisSet)arg1, (int)arg2) -> int :
docstring
C++ signature :
i function_to_shell(N3psi8BasisSetE {lvalue},i)
-
psi4.BasisSet.
genbas
()¶ Python Library Documentation: method genbas
genbas(...) unbound psi4.BasisSet method
genbas( (BasisSet)arg1) -> str :
Returns basis set per atom in CFOUR format
C++ signature :
Ss genbas(N3psi8BasisSetE {lvalue})
-
psi4.BasisSet.
has_puream
()¶ Python Library Documentation: method has_puream
has_puream(...) unbound psi4.BasisSet method
has_puream( (BasisSet)arg1) -> bool :
Spherical harmonics?
C++ signature :
b has_puream(N3psi8BasisSetE {lvalue})
-
psi4.BasisSet.
make_filename
()¶ Python Library Documentation: built-in function make_filename
make_filename(...)
make_filename( (str)arg1) -> str :
Returns filename for basis name: pluses, stars, parentheses replaced and gbs extension added
C++ signature :
Ss make_filename(Ss)
-
psi4.BasisSet.
max_am
()¶ Python Library Documentation: method max_am
max_am(...) unbound psi4.BasisSet method
max_am( (BasisSet)arg1) -> int :
Returns maximum angular momentum used
C++ signature :
i max_am(N3psi8BasisSetE {lvalue})
-
psi4.BasisSet.
max_function_per_shell
()¶ Python Library Documentation: method max_function_per_shell
max_function_per_shell(...) unbound psi4.BasisSet method
max_function_per_shell( (BasisSet)arg1) -> int :
docstring
C++ signature :
i max_function_per_shell(N3psi8BasisSetE {lvalue})
-
psi4.BasisSet.
max_nprimitive
()¶ Python Library Documentation: method max_nprimitive
max_nprimitive(...) unbound psi4.BasisSet method
max_nprimitive( (BasisSet)arg1) -> int :
docstring
C++ signature :
i max_nprimitive(N3psi8BasisSetE {lvalue})
-
psi4.BasisSet.
nao
()¶ Python Library Documentation: method nao
nao(...) unbound psi4.BasisSet method
nao( (BasisSet)arg1) -> int :
Returns number of atomic orbitals (Cartesian)
C++ signature :
i nao(N3psi8BasisSetE {lvalue})
-
psi4.BasisSet.
nbf
()¶ Python Library Documentation: method nbf
nbf(...) unbound psi4.BasisSet method
nbf( (BasisSet)arg1) -> int :
Returns number of basis functions (Cartesian or spherical depending on has_puream)
C++ signature :
i nbf(N3psi8BasisSetE {lvalue})
-
psi4.BasisSet.
nprimitive
()¶ Python Library Documentation: method nprimitive
nprimitive(...) unbound psi4.BasisSet method
nprimitive( (BasisSet)arg1) -> int :
Returns total number of primitives in all contractions
C++ signature :
i nprimitive(N3psi8BasisSetE {lvalue})
-
psi4.BasisSet.
nshell
()¶ Python Library Documentation: method nshell
nshell(...) unbound psi4.BasisSet method
nshell( (BasisSet)arg1) -> int :
Returns number of shells
C++ signature :
i nshell(N3psi8BasisSetE {lvalue})
-
psi4.BasisSet.
nshell_on_center
()¶ Python Library Documentation: method nshell_on_center
nshell_on_center(...) unbound psi4.BasisSet method
nshell_on_center( (BasisSet)arg1, (int)arg2) -> int :
docstring
C++ signature :
i nshell_on_center(N3psi8BasisSetE {lvalue},i)
-
psi4.BasisSet.
print_detail_out
()¶ Python Library Documentation: method print_detail_out
print_detail_out(...) unbound psi4.BasisSet method
print_detail_out( (BasisSet)arg1) -> None :
docstring
C++ signature :
void print_detail_out(N3psi8BasisSetE {lvalue})
-
psi4.BasisSet.
print_out
()¶ Python Library Documentation: method print_out
print_out(...) unbound psi4.BasisSet method
print_out( (BasisSet)arg1) -> None :
docstring
C++ signature :
void print_out(N3psi8BasisSetE {lvalue})
-
psi4.BasisSet.
pyconstruct_auxiliary
()¶ Python Library Documentation: built-in function pyconstruct_auxiliary
pyconstruct_auxiliary(...)
pyconstruct_auxiliary( (Molecule)arg1, (str)arg2, (str)arg3, (str)arg4, (str)arg5 [, (int)arg6]) -> BasisSet :
Returns new BasisSet for Molecule arg1 for target keyword name arg2 and target keyword value arg3. This suffices for orbital basis sets. For auxiliary basis sets, a default fitting role (e.g., RIFIT, JKFIT) arg4 and orbital keyword value arg5 are required. An optional argument to force the puream setting is arg4 for orbital basis sets and arg6 for auxiliary basis sets.
C++ signature :
N5boost10shared_ptrIN3psi8BasisSetEEE pyconstruct_auxiliary(N5boost10shared_ptrIN3psi8MoleculeEEE,Ss,Ss,Ss,Ss [,i])
-
psi4.BasisSet.
pyconstruct_orbital
()¶ Python Library Documentation: built-in function pyconstruct_orbital
pyconstruct_orbital(...)
pyconstruct_orbital( (Molecule)arg1, (str)arg2, (str)arg3 [, (int)arg4]) -> BasisSet :
Returns new BasisSet for Molecule arg1 for target keyword name arg2 and target keyword value arg3. This suffices for orbital basis sets. For auxiliary basis sets, a default fitting role (e.g., RIFIT, JKFIT) arg4 and orbital keyword value arg5 are required. An optional argument to force the puream setting is arg4 for orbital basis sets and arg6 for auxiliary basis sets.
C++ signature :
N5boost10shared_ptrIN3psi8BasisSetEEE pyconstruct_orbital(N5boost10shared_ptrIN3psi8MoleculeEEE,Ss,Ss [,i])
-
psi4.BasisSet.
shell
()¶ Python Library Documentation: method shell
shell(...) unbound psi4.BasisSet method
shell( (BasisSet)arg1, (int)arg2) -> GaussianShell :
docstring
C++ signature :
N3psi13GaussianShellE shell(N3psi8BasisSetE {lvalue},i)shell( (BasisSet)arg1, (int)arg2, (int)arg3) -> GaussianShell :
docstring
C++ signature :
N3psi13GaussianShellE shell(N3psi8BasisSetE {lvalue},i,i)
-
psi4.BasisSet.
shell_to_ao_function
()¶ Python Library Documentation: method shell_to_ao_function
shell_to_ao_function(...) unbound psi4.BasisSet method
shell_to_ao_function( (BasisSet)arg1, (int)arg2) -> int :
docstring
C++ signature :
i shell_to_ao_function(N3psi8BasisSetE {lvalue},i)
-
psi4.BasisSet.
shell_to_basis_function
()¶ Python Library Documentation: method shell_to_basis_function
shell_to_basis_function(...) unbound psi4.BasisSet method
shell_to_basis_function( (BasisSet)arg1, (int)arg2) -> int :
docstring
C++ signature :
i shell_to_basis_function(N3psi8BasisSetE {lvalue},i)
-
psi4.BasisSet.
shell_to_center
()¶ Python Library Documentation: method shell_to_center
shell_to_center(...) unbound psi4.BasisSet method
shell_to_center( (BasisSet)arg1, (int)arg2) -> int :
docstring
C++ signature :
i shell_to_center(N3psi8BasisSetE {lvalue},i)
-
psi4.BasisSet.
zero_ao_basis_set
()¶ Python Library Documentation: built-in function zero_ao_basis_set
zero_ao_basis_set(...)
zero_ao_basis_set() -> BasisSet :
Returns a BasisSet object that actually has a single s-function at the origin with an exponent of 0.0 and contraction of 1.0.
C++ signature :
N5boost10shared_ptrIN3psi8BasisSetEEE zero_ao_basis_set()
BasisSetParser¶
BoysLocalizer¶
-
psi4.BoysLocalizer.
L
()¶ Python Library Documentation: property
Localized orbital coefficients
-
psi4.BoysLocalizer.
U
()¶ Python Library Documentation: property
Orbital rotation matrix
-
psi4.BoysLocalizer.
build
()¶ Python Library Documentation: built-in function build
build(...)
build( (str)arg1, (BasisSet)arg2, (Matrix)arg3) -> Localizer :
docstring
C++ signature :
N5boost10shared_ptrIN3psi9LocalizerEEE build(Ss,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
-
psi4.BoysLocalizer.
converged
()¶ Python Library Documentation: property
Did the localization procedure converge?
-
psi4.BoysLocalizer.
localize
()¶ Python Library Documentation: method localize
localize(...) unbound psi4.BoysLocalizer method
localize( (Localizer)arg1) -> None :
Perform the localization procedure
C++ signature :
void localize(N3psi9LocalizerE {lvalue})
CIVector¶
-
psi4.CIVector.
axpy
()¶ Python Library Documentation: method axpy
axpy(...) unbound psi4.CIVector method
axpy( (CIVector)arg1, (float)arg2, (CIVector)arg3, (int)arg4, (int)arg5) -> None :
docstring
C++ signature :
void axpy(N3psi5detci6CIvectE {lvalue},d,N5boost10shared_ptrIN3psi5detci6CIvectEEE,i,i)
-
psi4.CIVector.
close_io_files
()¶ Python Library Documentation: method close_io_files
close_io_files(...) unbound psi4.CIVector method
close_io_files( (CIVector)arg1, (int)arg2) -> None :
docstring
C++ signature :
void close_io_files(N3psi5detci6CIvectE {lvalue},i)
-
psi4.CIVector.
copy
()¶ Python Library Documentation: method copy
copy(...) unbound psi4.CIVector method
copy( (CIVector)arg1, (CIVector)arg2, (int)arg3, (int)arg4) -> None :
docstring
C++ signature :
void copy(N3psi5detci6CIvectE {lvalue},N5boost10shared_ptrIN3psi5detci6CIvectEEE,i,i)
-
psi4.CIVector.
dcalc
()¶ Python Library Documentation: method dcalc
dcalc(...) unbound psi4.CIVector method
dcalc( (CIVector)arg1, (float)arg2, (CIVector)arg3, (int)arg4) -> float :
docstring
C++ signature :
d dcalc(N3psi5detci6CIvectE {lvalue},d,N5boost10shared_ptrIN3psi5detci6CIvectEEE,i)
-
psi4.CIVector.
init_io_files
()¶ Python Library Documentation: method init_io_files
init_io_files(...) unbound psi4.CIVector method
init_io_files( (CIVector)arg1, (bool)arg2) -> None :
docstring
C++ signature :
void init_io_files(N3psi5detci6CIvectE {lvalue},b)
-
psi4.CIVector.
norm
()¶ Python Library Documentation: method norm
norm(...) unbound psi4.CIVector method
norm( (CIVector)arg1, (int)arg2) -> float :
docstring
C++ signature :
d norm(N3psi5detci6CIvectE {lvalue},i)
-
psi4.CIVector.
np
()¶ Python Library Documentation: property
Returns a view of the CIVector’s buffer
-
psi4.CIVector.
read
()¶ Python Library Documentation: method read
read(...) unbound psi4.CIVector method
read( (CIVector)arg1, (int)arg2, (int)arg3) -> int :
docstring
C++ signature :
i read(N3psi5detci6CIvectE {lvalue},i,i)
-
psi4.CIVector.
scale
()¶ Python Library Documentation: method scale
scale(...) unbound psi4.CIVector method
scale( (CIVector)arg1, (float)arg2, (int)arg3) -> None :
docstring
C++ signature :
void scale(N3psi5detci6CIvectE {lvalue},d,i)
-
psi4.CIVector.
set_nvec
()¶ Python Library Documentation: method set_nvec
set_nvec(...) unbound psi4.CIVector method
set_nvec( (CIVector)arg1, (int)arg2) -> None :
docstring
C++ signature :
void set_nvec(N3psi5detci6CIvectE {lvalue},i)
-
psi4.CIVector.
symnormalize
()¶ Python Library Documentation: method symnormalize
symnormalize(...) unbound psi4.CIVector method
symnormalize( (CIVector)arg1, (float)arg2, (int)arg3) -> None :
docstring
C++ signature :
void symnormalize(N3psi5detci6CIvectE {lvalue},d,i)
-
psi4.CIVector.
vdot
()¶ Python Library Documentation: method vdot
vdot(...) unbound psi4.CIVector method
vdot( (CIVector)arg1, (CIVector)arg2, (int)arg3, (int)arg4) -> float :
docstring
C++ signature :
d vdot(N3psi5detci6CIvectE {lvalue},N5boost10shared_ptrIN3psi5detci6CIvectEEE,i,i)
-
psi4.CIVector.
write
()¶ Python Library Documentation: method write
write(...) unbound psi4.CIVector method
write( (CIVector)arg1, (int)arg2, (int)arg3) -> int :
docstring
C++ signature :
i write(N3psi5detci6CIvectE {lvalue},i,i)
-
psi4.CIVector.
zero
()¶ Python Library Documentation: method zero
zero(...) unbound psi4.CIVector method
zero( (CIVector)arg1) -> None :
docstring
C++ signature :
void zero(N3psi5detci6CIvectE {lvalue})
CIWavefunction¶
-
psi4.CIWavefunction.
Ca
()¶ Python Library Documentation: method Ca
Ca(...) unbound psi4.CIWavefunction method
Ca( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Ca(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
Ca_subset
()¶ Python Library Documentation: method Ca_subset
Ca_subset(...) unbound psi4.CIWavefunction method
Ca_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Ca_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
-
psi4.CIWavefunction.
Cb
()¶ Python Library Documentation: method Cb
Cb(...) unbound psi4.CIWavefunction method
Cb( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Cb(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
Cb_subset
()¶ Python Library Documentation: method Cb_subset
Cb_subset(...) unbound psi4.CIWavefunction method
Cb_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Cb_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
-
psi4.CIWavefunction.
Da
()¶ Python Library Documentation: method Da
Da(...) unbound psi4.CIWavefunction method
Da( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Da(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
Db
()¶ Python Library Documentation: method Db
Db(...) unbound psi4.CIWavefunction method
Db( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Db(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
Fa
()¶ Python Library Documentation: method Fa
Fa(...) unbound psi4.CIWavefunction method
Fa( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Fa(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
Fb
()¶ Python Library Documentation: method Fb
Fb(...) unbound psi4.CIWavefunction method
Fb( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Fb(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
Hd_vector
()¶ Python Library Documentation: method Hd_vector
Hd_vector(...) unbound psi4.CIWavefunction method
Hd_vector( (CIWavefunction)arg1, (int)arg2) -> CIVector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi5detci6CIvectEEE Hd_vector(N3psi5detci14CIWavefunctionE {lvalue},i)
-
psi4.CIWavefunction.
X
()¶ Python Library Documentation: method X
X(...) unbound psi4.CIWavefunction method
X( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE X(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
add_postiteration_callback
()¶ Python Library Documentation: method add_postiteration_callback
add_postiteration_callback(...) unbound psi4.CIWavefunction method
add_postiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :
docstring
C++ signature :
void add_postiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
-
psi4.CIWavefunction.
add_preiteration_callback
()¶ Python Library Documentation: method add_preiteration_callback
add_preiteration_callback(...) unbound psi4.CIWavefunction method
add_preiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :
docstring
C++ signature :
void add_preiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
-
psi4.CIWavefunction.
alpha_orbital_space
()¶ Python Library Documentation: method alpha_orbital_space
alpha_orbital_space(...) unbound psi4.CIWavefunction method
alpha_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :
docstring
C++ signature :
N3psi12OrbitalSpaceE alpha_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
-
psi4.CIWavefunction.
aotoso
()¶ Python Library Documentation: method aotoso
aotoso(...) unbound psi4.CIWavefunction method
aotoso( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE aotoso(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
atomic_point_charges
()¶ Python Library Documentation: method atomic_point_charges
atomic_point_charges(...) unbound psi4.CIWavefunction method
atomic_point_charges( (Wavefunction)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE atomic_point_charges(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
basisset
()¶ Python Library Documentation: method basisset
basisset(...) unbound psi4.CIWavefunction method
basisset( (Wavefunction)arg1) -> BasisSet :
docstring
C++ signature :
N5boost10shared_ptrIN3psi8BasisSetEEE basisset(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
beta_orbital_space
()¶ Python Library Documentation: method beta_orbital_space
beta_orbital_space(...) unbound psi4.CIWavefunction method
beta_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :
docstring
C++ signature :
N3psi12OrbitalSpaceE beta_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
-
psi4.CIWavefunction.
compute_energy
()¶ Python Library Documentation: method compute_energy
compute_energy(...) unbound psi4.CIWavefunction method
compute_energy( (Wavefunction)arg1) -> float :
docstring
C++ signature :
d compute_energy(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
compute_gradient
()¶ Python Library Documentation: method compute_gradient
compute_gradient(...) unbound psi4.CIWavefunction method
compute_gradient( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE compute_gradient(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
compute_mcscf
()¶ Python Library Documentation: method compute_mcscf
compute_mcscf(...) unbound psi4.CIWavefunction method
compute_mcscf( (CIWavefunction)arg1) -> None :
docstring
C++ signature :
void compute_mcscf(N3psi5detci14CIWavefunctionE {lvalue})
-
psi4.CIWavefunction.
deep_copy
()¶ Python Library Documentation: method deep_copy
deep_copy(...) unbound psi4.CIWavefunction method
deep_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
docstring
C++ signature :
void deep_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.CIWavefunction.
diag_h
()¶ Python Library Documentation: method diag_h
diag_h(...) unbound psi4.CIWavefunction method
diag_h( (CIWavefunction)arg1) -> None :
docstring
C++ signature :
void diag_h(N3psi5detci14CIWavefunctionE {lvalue})
-
psi4.CIWavefunction.
doccpi
()¶ Python Library Documentation: method doccpi
doccpi(...) unbound psi4.CIWavefunction method
doccpi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE doccpi(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
energy
()¶ Python Library Documentation: method energy
energy(...) unbound psi4.CIWavefunction method
energy( (Wavefunction)arg1) -> float :
docstring
C++ signature :
d energy(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
epsilon_a
()¶ Python Library Documentation: method epsilon_a
epsilon_a(...) unbound psi4.CIWavefunction method
epsilon_a( (Wavefunction)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE epsilon_a(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
epsilon_a_subset
()¶ Python Library Documentation: method epsilon_a_subset
epsilon_a_subset(...) unbound psi4.CIWavefunction method
epsilon_a_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE epsilon_a_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
-
psi4.CIWavefunction.
epsilon_b
()¶ Python Library Documentation: method epsilon_b
epsilon_b(...) unbound psi4.CIWavefunction method
epsilon_b( (Wavefunction)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE epsilon_b(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
epsilon_b_subset
()¶ Python Library Documentation: method epsilon_b_subset
epsilon_b_subset(...) unbound psi4.CIWavefunction method
epsilon_b_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE epsilon_b_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
-
psi4.CIWavefunction.
form_opdm
()¶ Python Library Documentation: method form_opdm
form_opdm(...) unbound psi4.CIWavefunction method
form_opdm( (CIWavefunction)arg1) -> None :
docstring
C++ signature :
void form_opdm(N3psi5detci14CIWavefunctionE {lvalue})
-
psi4.CIWavefunction.
form_tpdm
()¶ Python Library Documentation: method form_tpdm
form_tpdm(...) unbound psi4.CIWavefunction method
form_tpdm( (CIWavefunction)arg1) -> None :
docstring
C++ signature :
void form_tpdm(N3psi5detci14CIWavefunctionE {lvalue})
-
psi4.CIWavefunction.
frequencies
()¶ Python Library Documentation: method frequencies
frequencies(...) unbound psi4.CIWavefunction method
frequencies( (Wavefunction)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE frequencies(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
frzcpi
()¶ Python Library Documentation: method frzcpi
frzcpi(...) unbound psi4.CIWavefunction method
frzcpi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE frzcpi(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
frzvpi
()¶ Python Library Documentation: method frzvpi
frzvpi(...) unbound psi4.CIWavefunction method
frzvpi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE frzvpi(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
get_dimension
()¶ Python Library Documentation: method get_dimension
get_dimension(...) unbound psi4.CIWavefunction method
get_dimension( (CIWavefunction)arg1, (str)arg2) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE get_dimension(N3psi5detci14CIWavefunctionE {lvalue},Ss)
-
psi4.CIWavefunction.
get_opdm
()¶ Python Library Documentation: method get_opdm
get_opdm(...) unbound psi4.CIWavefunction method
get_opdm( (CIWavefunction)arg1, (int)arg2, (int)arg3, (str)arg4, (bool)arg5) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE get_opdm(N3psi5detci14CIWavefunctionE {lvalue},i,i,Ss,b)
-
psi4.CIWavefunction.
get_orbitals
()¶ Python Library Documentation: method get_orbitals
get_orbitals(...) unbound psi4.CIWavefunction method
get_orbitals( (CIWavefunction)arg1, (str)arg2) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE get_orbitals(N3psi5detci14CIWavefunctionE {lvalue},Ss)
-
psi4.CIWavefunction.
get_tpdm
()¶ Python Library Documentation: method get_tpdm
get_tpdm(...) unbound psi4.CIWavefunction method
get_tpdm( (CIWavefunction)arg1, (str)arg2, (bool)arg3) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE get_tpdm(N3psi5detci14CIWavefunctionE {lvalue},Ss,b)
-
psi4.CIWavefunction.
gradient
()¶ Python Library Documentation: method gradient
gradient(...) unbound psi4.CIWavefunction method
gradient( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE gradient(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
hamiltonian
()¶ Python Library Documentation: method hamiltonian
hamiltonian(...) unbound psi4.CIWavefunction method
hamiltonian( (CIWavefunction)arg1, (int)arg2) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE hamiltonian(N3psi5detci14CIWavefunctionE {lvalue},m)
-
psi4.CIWavefunction.
hessian
()¶ Python Library Documentation: method hessian
hessian(...) unbound psi4.CIWavefunction method
hessian( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE hessian(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
molecule
()¶ Python Library Documentation: method molecule
molecule(...) unbound psi4.CIWavefunction method
molecule( (Wavefunction)arg1) -> Molecule :
docstring
C++ signature :
N5boost10shared_ptrIN3psi8MoleculeEEE molecule(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
nalpha
()¶ Python Library Documentation: method nalpha
nalpha(...) unbound psi4.CIWavefunction method
nalpha( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nalpha(N3psi12WavefunctionE {lvalue})nalpha( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nalpha(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
nalphapi
()¶ Python Library Documentation: method nalphapi
nalphapi(...) unbound psi4.CIWavefunction method
nalphapi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE nalphapi(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
name
()¶ Python Library Documentation: method name
name(...) unbound psi4.CIWavefunction method
name( (Wavefunction)arg1) -> str :
The level of theory this wavefunction corresponds to.
C++ signature :
Ss name(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
nbeta
()¶ Python Library Documentation: method nbeta
nbeta(...) unbound psi4.CIWavefunction method
nbeta( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nbeta(N3psi12WavefunctionE {lvalue})nbeta( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nbeta(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
nbetapi
()¶ Python Library Documentation: method nbetapi
nbetapi(...) unbound psi4.CIWavefunction method
nbetapi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE nbetapi(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
ndet
()¶ Python Library Documentation: method ndet
ndet(...) unbound psi4.CIWavefunction method
ndet( (CIWavefunction)arg1) -> int :
docstring
C++ signature :
m ndet(N3psi5detci14CIWavefunctionE {lvalue})
-
psi4.CIWavefunction.
new_civector
()¶ Python Library Documentation: method new_civector
new_civector(...) unbound psi4.CIWavefunction method
new_civector( (CIWavefunction)arg1, (int)arg2, (int)arg3, (bool)arg4, (bool)arg5) -> CIVector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi5detci6CIvectEEE new_civector(N3psi5detci14CIWavefunctionE {lvalue},i,i,b,b)
-
psi4.CIWavefunction.
nfrzc
()¶ Python Library Documentation: method nfrzc
nfrzc(...) unbound psi4.CIWavefunction method
nfrzc( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nfrzc(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
nirrep
()¶ Python Library Documentation: method nirrep
nirrep(...) unbound psi4.CIWavefunction method
nirrep( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nirrep(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
nmo
()¶ Python Library Documentation: method nmo
nmo(...) unbound psi4.CIWavefunction method
nmo( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nmo(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
nmopi
()¶ Python Library Documentation: method nmopi
nmopi(...) unbound psi4.CIWavefunction method
nmopi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE nmopi(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
normalmodes
()¶ Python Library Documentation: method normalmodes
normalmodes(...) unbound psi4.CIWavefunction method
normalmodes( (Wavefunction)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE normalmodes(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
nso
()¶ Python Library Documentation: method nso
nso(...) unbound psi4.CIWavefunction method
nso( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nso(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
nsopi
()¶ Python Library Documentation: method nsopi
nsopi(...) unbound psi4.CIWavefunction method
nsopi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE nsopi(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
opdm
()¶ Python Library Documentation: method opdm
opdm(...) unbound psi4.CIWavefunction method
opdm( (CIWavefunction)arg1, (CIVector)arg2, (CIVector)arg3, (int)arg4, (int)arg5) -> matrix_vector :
docstring
C++ signature :
St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE opdm(N3psi5detci14CIWavefunctionE {lvalue},N5boost10shared_ptrIN3psi5detci6CIvectEEE,N5boost10shared_ptrIN3psi5detci6CIvectEEE,i,i)
-
psi4.CIWavefunction.
pitzer_to_ci_order_onel
()¶ Python Library Documentation: method pitzer_to_ci_order_onel
pitzer_to_ci_order_onel(...) unbound psi4.CIWavefunction method
pitzer_to_ci_order_onel( (CIWavefunction)arg1, (Matrix)arg2, (Vector)arg3) -> None :
docstring
C++ signature :
void pitzer_to_ci_order_onel(N3psi5detci14CIWavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6VectorEEE)
-
psi4.CIWavefunction.
pitzer_to_ci_order_twoel
()¶ Python Library Documentation: method pitzer_to_ci_order_twoel
pitzer_to_ci_order_twoel(...) unbound psi4.CIWavefunction method
pitzer_to_ci_order_twoel( (CIWavefunction)arg1, (Matrix)arg2, (Vector)arg3) -> None :
docstring
C++ signature :
void pitzer_to_ci_order_twoel(N3psi5detci14CIWavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6VectorEEE)
-
psi4.CIWavefunction.
reference_wavefunction
()¶ Python Library Documentation: method reference_wavefunction
reference_wavefunction(...) unbound psi4.CIWavefunction method
reference_wavefunction( (Wavefunction)arg1) -> Wavefunction :
docstring
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE reference_wavefunction(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
rotate_mcscf_integrals
()¶ Python Library Documentation: method rotate_mcscf_integrals
rotate_mcscf_integrals(...) unbound psi4.CIWavefunction method
rotate_mcscf_integrals( (CIWavefunction)arg1, (Matrix)arg2, (Vector)arg3, (Vector)arg4) -> None :
docstring
C++ signature :
void rotate_mcscf_integrals(N3psi5detci14CIWavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE)
-
psi4.CIWavefunction.
same_a_b_dens
()¶ Python Library Documentation: method same_a_b_dens
same_a_b_dens(...) unbound psi4.CIWavefunction method
same_a_b_dens( (Wavefunction)arg1) -> bool :
docstring
C++ signature :
b same_a_b_dens(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
same_a_b_orbs
()¶ Python Library Documentation: method same_a_b_orbs
same_a_b_orbs(...) unbound psi4.CIWavefunction method
same_a_b_orbs( (Wavefunction)arg1) -> bool :
docstring
C++ signature :
b same_a_b_orbs(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
set_frequencies
()¶ Python Library Documentation: method set_frequencies
set_frequencies(...) unbound psi4.CIWavefunction method
set_frequencies( (Wavefunction)arg1, (Vector)arg2) -> None :
docstring
C++ signature :
void set_frequencies(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6VectorEEE {lvalue})
-
psi4.CIWavefunction.
set_gradient
()¶ Python Library Documentation: method set_gradient
set_gradient(...) unbound psi4.CIWavefunction method
set_gradient( (Wavefunction)arg1, (Matrix)arg2) -> None :
docstring
C++ signature :
void set_gradient(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
-
psi4.CIWavefunction.
set_hessian
()¶ Python Library Documentation: method set_hessian
set_hessian(...) unbound psi4.CIWavefunction method
set_hessian( (Wavefunction)arg1, (Matrix)arg2) -> None :
docstring
C++ signature :
void set_hessian(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
-
psi4.CIWavefunction.
set_orbitals
()¶ Python Library Documentation: method set_orbitals
set_orbitals(...) unbound psi4.CIWavefunction method
set_orbitals( (CIWavefunction)arg1, (str)arg2, (Matrix)arg3) -> None :
docstring
C++ signature :
void set_orbitals(N3psi5detci14CIWavefunctionE {lvalue},Ss,N5boost10shared_ptrIN3psi6MatrixEEE)
-
psi4.CIWavefunction.
set_reference_wavefunction
()¶ Python Library Documentation: method set_reference_wavefunction
set_reference_wavefunction(...) unbound psi4.CIWavefunction method
set_reference_wavefunction( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
docstring
C++ signature :
void set_reference_wavefunction(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.CIWavefunction.
shallow_copy
()¶ Python Library Documentation: method shallow_copy
shallow_copy(...) unbound psi4.CIWavefunction method
shallow_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
docstring
C++ signature :
void shallow_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.CIWavefunction.
sigma
()¶ Python Library Documentation: method sigma
sigma(...) unbound psi4.CIWavefunction method
sigma( (CIWavefunction)arg1, (CIVector)arg2, (CIVector)arg3, (int)arg4, (int)arg5) -> None :
docstring
C++ signature :
void sigma(N3psi5detci14CIWavefunctionE {lvalue},N5boost10shared_ptrIN3psi5detci6CIvectEEE,N5boost10shared_ptrIN3psi5detci6CIvectEEE,i,i)sigma( (CIWavefunction)arg1, (CIVector)arg2, (CIVector)arg3, (int)arg4, (int)arg5, (Vector)arg6, (Vector)arg7) -> None :
docstring
C++ signature :
void sigma(N3psi5detci14CIWavefunctionE {lvalue},N5boost10shared_ptrIN3psi5detci6CIvectEEE,N5boost10shared_ptrIN3psi5detci6CIvectEEE,i,i,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE)
-
psi4.CIWavefunction.
sobasisset
()¶ Python Library Documentation: method sobasisset
sobasisset(...) unbound psi4.CIWavefunction method
sobasisset( (Wavefunction)arg1) -> SOBasisSet :
docstring
C++ signature :
N5boost10shared_ptrIN3psi10SOBasisSetEEE sobasisset(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
soccpi
()¶ Python Library Documentation: method soccpi
soccpi(...) unbound psi4.CIWavefunction method
soccpi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE soccpi(N3psi12WavefunctionE {lvalue})
-
psi4.CIWavefunction.
tpdm
()¶ Python Library Documentation: method tpdm
tpdm(...) unbound psi4.CIWavefunction method
tpdm( (CIWavefunction)arg1, (CIVector)arg2, (CIVector)arg3, (int)arg4, (int)arg5) -> matrix_vector :
docstring
C++ signature :
St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE tpdm(N3psi5detci14CIWavefunctionE {lvalue},N5boost10shared_ptrIN3psi5detci6CIvectEEE,N5boost10shared_ptrIN3psi5detci6CIvectEEE,i,i)
-
psi4.CIWavefunction.
transform_ci_integrals
()¶ Python Library Documentation: method transform_ci_integrals
transform_ci_integrals(...) unbound psi4.CIWavefunction method
transform_ci_integrals( (CIWavefunction)arg1) -> None :
docstring
C++ signature :
void transform_ci_integrals(N3psi5detci14CIWavefunctionE {lvalue})
-
psi4.CIWavefunction.
transform_mcscf_integrals
()¶ Python Library Documentation: method transform_mcscf_integrals
transform_mcscf_integrals(...) unbound psi4.CIWavefunction method
transform_mcscf_integrals( (CIWavefunction)arg1, (bool)arg2) -> None :
docstring
C++ signature :
void transform_mcscf_integrals(N3psi5detci14CIWavefunctionE {lvalue},b)
CUHF¶
-
psi4.CUHF.
Ca
()¶ Python Library Documentation: method Ca
Ca(...) unbound psi4.CUHF method
Ca( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Ca(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
Ca_subset
()¶ Python Library Documentation: method Ca_subset
Ca_subset(...) unbound psi4.CUHF method
Ca_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Ca_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
-
psi4.CUHF.
Cb
()¶ Python Library Documentation: method Cb
Cb(...) unbound psi4.CUHF method
Cb( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Cb(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
Cb_subset
()¶ Python Library Documentation: method Cb_subset
Cb_subset(...) unbound psi4.CUHF method
Cb_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Cb_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
-
psi4.CUHF.
Da
()¶ Python Library Documentation: method Da
Da(...) unbound psi4.CUHF method
Da( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Da(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
Db
()¶ Python Library Documentation: method Db
Db(...) unbound psi4.CUHF method
Db( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Db(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
Fa
()¶ Python Library Documentation: method Fa
Fa(...) unbound psi4.CUHF method
Fa( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Fa(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
Fb
()¶ Python Library Documentation: method Fb
Fb(...) unbound psi4.CUHF method
Fb( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Fb(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
X
()¶ Python Library Documentation: method X
X(...) unbound psi4.CUHF method
X( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE X(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
add_postiteration_callback
()¶ Python Library Documentation: method add_postiteration_callback
add_postiteration_callback(...) unbound psi4.CUHF method
add_postiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :
docstring
C++ signature :
void add_postiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
-
psi4.CUHF.
add_preiteration_callback
()¶ Python Library Documentation: method add_preiteration_callback
add_preiteration_callback(...) unbound psi4.CUHF method
add_preiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :
docstring
C++ signature :
void add_preiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
-
psi4.CUHF.
alpha_orbital_space
()¶ Python Library Documentation: method alpha_orbital_space
alpha_orbital_space(...) unbound psi4.CUHF method
alpha_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :
docstring
C++ signature :
N3psi12OrbitalSpaceE alpha_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
-
psi4.CUHF.
aotoso
()¶ Python Library Documentation: method aotoso
aotoso(...) unbound psi4.CUHF method
aotoso( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE aotoso(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
atomic_point_charges
()¶ Python Library Documentation: method atomic_point_charges
atomic_point_charges(...) unbound psi4.CUHF method
atomic_point_charges( (Wavefunction)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE atomic_point_charges(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
basisset
()¶ Python Library Documentation: method basisset
basisset(...) unbound psi4.CUHF method
basisset( (Wavefunction)arg1) -> BasisSet :
docstring
C++ signature :
N5boost10shared_ptrIN3psi8BasisSetEEE basisset(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
beta_orbital_space
()¶ Python Library Documentation: method beta_orbital_space
beta_orbital_space(...) unbound psi4.CUHF method
beta_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :
docstring
C++ signature :
N3psi12OrbitalSpaceE beta_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
-
psi4.CUHF.
compute_energy
()¶ Python Library Documentation: method compute_energy
compute_energy(...) unbound psi4.CUHF method
compute_energy( (Wavefunction)arg1) -> float :
docstring
C++ signature :
d compute_energy(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
compute_gradient
()¶ Python Library Documentation: method compute_gradient
compute_gradient(...) unbound psi4.CUHF method
compute_gradient( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE compute_gradient(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
deep_copy
()¶ Python Library Documentation: method deep_copy
deep_copy(...) unbound psi4.CUHF method
deep_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
docstring
C++ signature :
void deep_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.CUHF.
doccpi
()¶ Python Library Documentation: method doccpi
doccpi(...) unbound psi4.CUHF method
doccpi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE doccpi(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
energy
()¶ Python Library Documentation: method energy
energy(...) unbound psi4.CUHF method
energy( (Wavefunction)arg1) -> float :
docstring
C++ signature :
d energy(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
epsilon_a
()¶ Python Library Documentation: method epsilon_a
epsilon_a(...) unbound psi4.CUHF method
epsilon_a( (Wavefunction)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE epsilon_a(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
epsilon_a_subset
()¶ Python Library Documentation: method epsilon_a_subset
epsilon_a_subset(...) unbound psi4.CUHF method
epsilon_a_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE epsilon_a_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
-
psi4.CUHF.
epsilon_b
()¶ Python Library Documentation: method epsilon_b
epsilon_b(...) unbound psi4.CUHF method
epsilon_b( (Wavefunction)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE epsilon_b(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
epsilon_b_subset
()¶ Python Library Documentation: method epsilon_b_subset
epsilon_b_subset(...) unbound psi4.CUHF method
epsilon_b_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE epsilon_b_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
-
psi4.CUHF.
frequencies
()¶ Python Library Documentation: method frequencies
frequencies(...) unbound psi4.CUHF method
frequencies( (Wavefunction)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE frequencies(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
frzcpi
()¶ Python Library Documentation: method frzcpi
frzcpi(...) unbound psi4.CUHF method
frzcpi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE frzcpi(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
frzvpi
()¶ Python Library Documentation: method frzvpi
frzvpi(...) unbound psi4.CUHF method
frzvpi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE frzvpi(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
gradient
()¶ Python Library Documentation: method gradient
gradient(...) unbound psi4.CUHF method
gradient( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE gradient(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
hessian
()¶ Python Library Documentation: method hessian
hessian(...) unbound psi4.CUHF method
hessian( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE hessian(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
molecule
()¶ Python Library Documentation: method molecule
molecule(...) unbound psi4.CUHF method
molecule( (Wavefunction)arg1) -> Molecule :
docstring
C++ signature :
N5boost10shared_ptrIN3psi8MoleculeEEE molecule(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
nalpha
()¶ Python Library Documentation: method nalpha
nalpha(...) unbound psi4.CUHF method
nalpha( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nalpha(N3psi12WavefunctionE {lvalue})nalpha( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nalpha(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
nalphapi
()¶ Python Library Documentation: method nalphapi
nalphapi(...) unbound psi4.CUHF method
nalphapi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE nalphapi(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
name
()¶ Python Library Documentation: method name
name(...) unbound psi4.CUHF method
name( (Wavefunction)arg1) -> str :
The level of theory this wavefunction corresponds to.
C++ signature :
Ss name(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
nbeta
()¶ Python Library Documentation: method nbeta
nbeta(...) unbound psi4.CUHF method
nbeta( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nbeta(N3psi12WavefunctionE {lvalue})nbeta( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nbeta(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
nbetapi
()¶ Python Library Documentation: method nbetapi
nbetapi(...) unbound psi4.CUHF method
nbetapi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE nbetapi(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
nfrzc
()¶ Python Library Documentation: method nfrzc
nfrzc(...) unbound psi4.CUHF method
nfrzc( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nfrzc(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
nirrep
()¶ Python Library Documentation: method nirrep
nirrep(...) unbound psi4.CUHF method
nirrep( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nirrep(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
nmo
()¶ Python Library Documentation: method nmo
nmo(...) unbound psi4.CUHF method
nmo( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nmo(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
nmopi
()¶ Python Library Documentation: method nmopi
nmopi(...) unbound psi4.CUHF method
nmopi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE nmopi(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
normalmodes
()¶ Python Library Documentation: method normalmodes
normalmodes(...) unbound psi4.CUHF method
normalmodes( (Wavefunction)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE normalmodes(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
nso
()¶ Python Library Documentation: method nso
nso(...) unbound psi4.CUHF method
nso( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nso(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
nsopi
()¶ Python Library Documentation: method nsopi
nsopi(...) unbound psi4.CUHF method
nsopi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE nsopi(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
occupation_a
()¶ Python Library Documentation: method occupation_a
occupation_a(...) unbound psi4.CUHF method
occupation_a( (HF)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE occupation_a(N3psi3scf2HFE {lvalue})
-
psi4.CUHF.
occupation_b
()¶ Python Library Documentation: method occupation_b
occupation_b(...) unbound psi4.CUHF method
occupation_b( (HF)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE occupation_b(N3psi3scf2HFE {lvalue})
-
psi4.CUHF.
reference_wavefunction
()¶ Python Library Documentation: method reference_wavefunction
reference_wavefunction(...) unbound psi4.CUHF method
reference_wavefunction( (Wavefunction)arg1) -> Wavefunction :
docstring
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE reference_wavefunction(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
same_a_b_dens
()¶ Python Library Documentation: method same_a_b_dens
same_a_b_dens(...) unbound psi4.CUHF method
same_a_b_dens( (Wavefunction)arg1) -> bool :
docstring
C++ signature :
b same_a_b_dens(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
same_a_b_orbs
()¶ Python Library Documentation: method same_a_b_orbs
same_a_b_orbs(...) unbound psi4.CUHF method
same_a_b_orbs( (Wavefunction)arg1) -> bool :
docstring
C++ signature :
b same_a_b_orbs(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
semicanonicalize
()¶ Python Library Documentation: method semicanonicalize
semicanonicalize(...) unbound psi4.CUHF method
semicanonicalize( (HF)arg1) -> None :
docstring
C++ signature :
void semicanonicalize(N3psi3scf2HFE {lvalue})
-
psi4.CUHF.
set_frequencies
()¶ Python Library Documentation: method set_frequencies
set_frequencies(...) unbound psi4.CUHF method
set_frequencies( (Wavefunction)arg1, (Vector)arg2) -> None :
docstring
C++ signature :
void set_frequencies(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6VectorEEE {lvalue})
-
psi4.CUHF.
set_gradient
()¶ Python Library Documentation: method set_gradient
set_gradient(...) unbound psi4.CUHF method
set_gradient( (Wavefunction)arg1, (Matrix)arg2) -> None :
docstring
C++ signature :
void set_gradient(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
-
psi4.CUHF.
set_hessian
()¶ Python Library Documentation: method set_hessian
set_hessian(...) unbound psi4.CUHF method
set_hessian( (Wavefunction)arg1, (Matrix)arg2) -> None :
docstring
C++ signature :
void set_hessian(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
-
psi4.CUHF.
set_reference_wavefunction
()¶ Python Library Documentation: method set_reference_wavefunction
set_reference_wavefunction(...) unbound psi4.CUHF method
set_reference_wavefunction( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
docstring
C++ signature :
void set_reference_wavefunction(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.CUHF.
shallow_copy
()¶ Python Library Documentation: method shallow_copy
shallow_copy(...) unbound psi4.CUHF method
shallow_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
docstring
C++ signature :
void shallow_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.CUHF.
sobasisset
()¶ Python Library Documentation: method sobasisset
sobasisset(...) unbound psi4.CUHF method
sobasisset( (Wavefunction)arg1) -> SOBasisSet :
docstring
C++ signature :
N5boost10shared_ptrIN3psi10SOBasisSetEEE sobasisset(N3psi12WavefunctionE {lvalue})
-
psi4.CUHF.
soccpi
()¶ Python Library Documentation: method soccpi
soccpi(...) unbound psi4.CUHF method
soccpi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE soccpi(N3psi12WavefunctionE {lvalue})
CdSalcList¶
-
psi4.CdSalcList.
matrix
()¶ Python Library Documentation: method matrix
matrix(...) unbound psi4.CdSalcList method
matrix( (CdSalcList)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE matrix(N3psi10CdSalcListE {lvalue})
-
psi4.CdSalcList.
print_out
()¶ Python Library Documentation: method print_out
print_out(...) unbound psi4.CdSalcList method
print_out( (CdSalcList)arg1) -> None :
docstring
C++ signature :
void print_out(N3psi10CdSalcListE {lvalue})
CorrelationFactor¶
-
psi4.CorrelationFactor.
set_params
()¶ Python Library Documentation: method set_params
set_params(...) unbound psi4.CorrelationFactor method
set_params( (CorrelationFactor)arg1, (Vector)arg2, (Vector)arg3) -> None :
docstring
C++ signature :
void set_params(N3psi17CorrelationFactorE {lvalue},N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE)
CubeProperties¶
-
psi4.CubeProperties.
compute_properties
()¶ Python Library Documentation: method compute_properties
compute_properties(...) unbound psi4.CubeProperties method
compute_properties( (CubeProperties)arg1) -> None :
docstring
C++ signature :
void compute_properties(N3psi14CubePropertiesE {lvalue})
DFChargeFitter¶
-
psi4.DFChargeFitter.
d
()¶ Python Library Documentation: method d
d(...) unbound psi4.DFChargeFitter method
d( (DFChargeFitter)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE d(N3psi14DFChargeFitterE {lvalue})
-
psi4.DFChargeFitter.
fit
()¶ Python Library Documentation: method fit
fit(...) unbound psi4.DFChargeFitter method
fit( (DFChargeFitter)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE fit(N3psi14DFChargeFitterE {lvalue})
-
psi4.DFChargeFitter.
setAuxiliary
()¶ Python Library Documentation: method setAuxiliary
setAuxiliary(...) unbound psi4.DFChargeFitter method
setAuxiliary( (DFChargeFitter)arg1, (BasisSet)arg2) -> None :
docstring
C++ signature :
void setAuxiliary(N3psi14DFChargeFitterE {lvalue},N5boost10shared_ptrIN3psi8BasisSetEEE)
-
psi4.DFChargeFitter.
setD
()¶ Python Library Documentation: method setD
setD(...) unbound psi4.DFChargeFitter method
setD( (DFChargeFitter)arg1, (Matrix)arg2) -> None :
docstring
C++ signature :
void setD(N3psi14DFChargeFitterE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE)
-
psi4.DFChargeFitter.
setPrimary
()¶ Python Library Documentation: method setPrimary
setPrimary(...) unbound psi4.DFChargeFitter method
setPrimary( (DFChargeFitter)arg1, (BasisSet)arg2) -> None :
docstring
C++ signature :
void setPrimary(N3psi14DFChargeFitterE {lvalue},N5boost10shared_ptrIN3psi8BasisSetEEE)
DFTensor¶
-
psi4.DFTensor.
Idfmo
()¶ Python Library Documentation: method Idfmo
Idfmo(...) unbound psi4.DFTensor method
Idfmo( (DFTensor)arg1) -> Matrix :
doctsring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Idfmo(N3psi8DFTensorE {lvalue})
-
psi4.DFTensor.
Imo
()¶ Python Library Documentation: method Imo
Imo(...) unbound psi4.DFTensor method
Imo( (DFTensor)arg1) -> Matrix :
doctsring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Imo(N3psi8DFTensorE {lvalue})
-
psi4.DFTensor.
Qmo
()¶ Python Library Documentation: method Qmo
Qmo(...) unbound psi4.DFTensor method
Qmo( (DFTensor)arg1) -> Matrix :
doctsring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Qmo(N3psi8DFTensorE {lvalue})
-
psi4.DFTensor.
Qoo
()¶ Python Library Documentation: method Qoo
Qoo(...) unbound psi4.DFTensor method
Qoo( (DFTensor)arg1) -> Matrix :
doctsring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Qoo(N3psi8DFTensorE {lvalue})
-
psi4.DFTensor.
Qov
()¶ Python Library Documentation: method Qov
Qov(...) unbound psi4.DFTensor method
Qov( (DFTensor)arg1) -> Matrix :
doctsring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Qov(N3psi8DFTensorE {lvalue})
-
psi4.DFTensor.
Qso
()¶ Python Library Documentation: method Qso
Qso(...) unbound psi4.DFTensor method
Qso( (DFTensor)arg1) -> Matrix :
doctsring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Qso(N3psi8DFTensorE {lvalue})
-
psi4.DFTensor.
Qvv
()¶ Python Library Documentation: method Qvv
Qvv(...) unbound psi4.DFTensor method
Qvv( (DFTensor)arg1) -> Matrix :
doctsring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Qvv(N3psi8DFTensorE {lvalue})
Deriv¶
-
psi4.Deriv.
compute
()¶ Python Library Documentation: method compute
compute(...) unbound psi4.Deriv method
compute( (Deriv)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE compute(N3psi5DerivE {lvalue})
-
psi4.Deriv.
set_deriv_density_backtransformed
()¶ Python Library Documentation: method set_deriv_density_backtransformed
set_deriv_density_backtransformed(...) unbound psi4.Deriv method
set_deriv_density_backtransformed( (Deriv)arg1, (bool)arg2) -> None :
docstring
C++ signature :
void set_deriv_density_backtransformed(N3psi5DerivE {lvalue},b)
-
psi4.Deriv.
set_ignore_reference
()¶ Python Library Documentation: method set_ignore_reference
set_ignore_reference(...) unbound psi4.Deriv method
set_ignore_reference( (Deriv)arg1, (bool)arg2) -> None :
docstring
C++ signature :
void set_ignore_reference(N3psi5DerivE {lvalue},b)
-
psi4.Deriv.
set_tpdm_presorted
()¶ Python Library Documentation: method set_tpdm_presorted
set_tpdm_presorted(...) unbound psi4.Deriv method
set_tpdm_presorted( (Deriv)arg1, (bool)arg2) -> None :
docstring
C++ signature :
void set_tpdm_presorted(N3psi5DerivE {lvalue},b)
DiagonalizeOrder¶
-
psi4.DiagonalizeOrder.
Ascending
()¶ Python Library Documentation: DiagonalizeOrder in module psi4 object
class DiagonalizeOrder(Boost.Python.enum)
docstringMethod resolution order:DiagonalizeOrderBoost.Python.enum__builtin__.int__builtin__.objectData and other attributes defined here:Ascending = psi4.DiagonalizeOrder.AscendingDescending = psi4.DiagonalizeOrder.Descendingnames = {‘Ascending’: psi4.DiagonalizeOrder.Ascending, ‘Descending’: p...values = {1: psi4.DiagonalizeOrder.Ascending, 3: psi4.DiagonalizeOrder...———————————————————————-Methods inherited from Boost.Python.enum:__repr__(...)x.__repr__() <==> repr(x)__str__(...)x.__str__() <==> str(x)———————————————————————-Data descriptors inherited from Boost.Python.enum:name———————————————————————-Methods inherited from __builtin__.int:__abs__(...)x.__abs__() <==> abs(x)__add__(...)x.__add__(y) <==> x+y__and__(...)x.__and__(y) <==> x&y__cmp__(...)x.__cmp__(y) <==> cmp(x,y)__coerce__(...)x.__coerce__(y) <==> coerce(x, y)__div__(...)x.__div__(y) <==> x/y__divmod__(...)x.__divmod__(y) <==> divmod(x, y)__float__(...)x.__float__() <==> float(x)__floordiv__(...)x.__floordiv__(y) <==> x//y__format__(...)__getattribute__(...)x.__getattribute__(‘name’) <==> x.name__getnewargs__(...)__hash__(...)x.__hash__() <==> hash(x)__hex__(...)x.__hex__() <==> hex(x)__index__(...)x[y:z] <==> x[y.__index__():z.__index__()]__int__(...)x.__int__() <==> int(x)__invert__(...)x.__invert__() <==> ~x__long__(...)x.__long__() <==> long(x)__lshift__(...)x.__lshift__(y) <==> x<<y__mod__(...)x.__mod__(y) <==> x%y__mul__(...)x.__mul__(y) <==> x*y__neg__(...)x.__neg__() <==> -x__nonzero__(...)x.__nonzero__() <==> x != 0__oct__(...)x.__oct__() <==> oct(x)__or__(...)x.__or__(y) <==> x|y__pos__(...)x.__pos__() <==> +x__pow__(...)x.__pow__(y[, z]) <==> pow(x, y[, z])__radd__(...)x.__radd__(y) <==> y+x__rand__(...)x.__rand__(y) <==> y&x__rdiv__(...)x.__rdiv__(y) <==> y/x__rdivmod__(...)x.__rdivmod__(y) <==> divmod(y, x)__rfloordiv__(...)x.__rfloordiv__(y) <==> y//x__rlshift__(...)x.__rlshift__(y) <==> y<<x__rmod__(...)x.__rmod__(y) <==> y%x__rmul__(...)x.__rmul__(y) <==> y*x__ror__(...)x.__ror__(y) <==> y|x__rpow__(...)y.__rpow__(x[, z]) <==> pow(x, y[, z])__rrshift__(...)x.__rrshift__(y) <==> y>>x__rshift__(...)x.__rshift__(y) <==> x>>y__rsub__(...)x.__rsub__(y) <==> y-x__rtruediv__(...)x.__rtruediv__(y) <==> y/x__rxor__(...)x.__rxor__(y) <==> y^x__sub__(...)x.__sub__(y) <==> x-y__truediv__(...)x.__truediv__(y) <==> x/y__trunc__(...)Truncating an Integral returns itself.__xor__(...)x.__xor__(y) <==> x^ybit_length(...)int.bit_length() -> intNumber of bits necessary to represent self in binary.>>> bin(37)‘0b100101’>>> (37).bit_length()6conjugate(...)Returns self, the complex conjugate of any int.———————————————————————-Data descriptors inherited from __builtin__.int:denominatorthe denominator of a rational number in lowest termsimagthe imaginary part of a complex numbernumeratorthe numerator of a rational number in lowest termsrealthe real part of a complex number———————————————————————-Data and other attributes inherited from __builtin__.int:__new__ = <built-in method __new__ of type object>T.__new__(S, ...) -> a new object with type S, a subtype of T
-
psi4.DiagonalizeOrder.
Descending
()¶ Python Library Documentation: DiagonalizeOrder in module psi4 object
class DiagonalizeOrder(Boost.Python.enum)
docstringMethod resolution order:DiagonalizeOrderBoost.Python.enum__builtin__.int__builtin__.objectData and other attributes defined here:Ascending = psi4.DiagonalizeOrder.AscendingDescending = psi4.DiagonalizeOrder.Descendingnames = {‘Ascending’: psi4.DiagonalizeOrder.Ascending, ‘Descending’: p...values = {1: psi4.DiagonalizeOrder.Ascending, 3: psi4.DiagonalizeOrder...———————————————————————-Methods inherited from Boost.Python.enum:__repr__(...)x.__repr__() <==> repr(x)__str__(...)x.__str__() <==> str(x)———————————————————————-Data descriptors inherited from Boost.Python.enum:name———————————————————————-Methods inherited from __builtin__.int:__abs__(...)x.__abs__() <==> abs(x)__add__(...)x.__add__(y) <==> x+y__and__(...)x.__and__(y) <==> x&y__cmp__(...)x.__cmp__(y) <==> cmp(x,y)__coerce__(...)x.__coerce__(y) <==> coerce(x, y)__div__(...)x.__div__(y) <==> x/y__divmod__(...)x.__divmod__(y) <==> divmod(x, y)__float__(...)x.__float__() <==> float(x)__floordiv__(...)x.__floordiv__(y) <==> x//y__format__(...)__getattribute__(...)x.__getattribute__(‘name’) <==> x.name__getnewargs__(...)__hash__(...)x.__hash__() <==> hash(x)__hex__(...)x.__hex__() <==> hex(x)__index__(...)x[y:z] <==> x[y.__index__():z.__index__()]__int__(...)x.__int__() <==> int(x)__invert__(...)x.__invert__() <==> ~x__long__(...)x.__long__() <==> long(x)__lshift__(...)x.__lshift__(y) <==> x<<y__mod__(...)x.__mod__(y) <==> x%y__mul__(...)x.__mul__(y) <==> x*y__neg__(...)x.__neg__() <==> -x__nonzero__(...)x.__nonzero__() <==> x != 0__oct__(...)x.__oct__() <==> oct(x)__or__(...)x.__or__(y) <==> x|y__pos__(...)x.__pos__() <==> +x__pow__(...)x.__pow__(y[, z]) <==> pow(x, y[, z])__radd__(...)x.__radd__(y) <==> y+x__rand__(...)x.__rand__(y) <==> y&x__rdiv__(...)x.__rdiv__(y) <==> y/x__rdivmod__(...)x.__rdivmod__(y) <==> divmod(y, x)__rfloordiv__(...)x.__rfloordiv__(y) <==> y//x__rlshift__(...)x.__rlshift__(y) <==> y<<x__rmod__(...)x.__rmod__(y) <==> y%x__rmul__(...)x.__rmul__(y) <==> y*x__ror__(...)x.__ror__(y) <==> y|x__rpow__(...)y.__rpow__(x[, z]) <==> pow(x, y[, z])__rrshift__(...)x.__rrshift__(y) <==> y>>x__rshift__(...)x.__rshift__(y) <==> x>>y__rsub__(...)x.__rsub__(y) <==> y-x__rtruediv__(...)x.__rtruediv__(y) <==> y/x__rxor__(...)x.__rxor__(y) <==> y^x__sub__(...)x.__sub__(y) <==> x-y__truediv__(...)x.__truediv__(y) <==> x/y__trunc__(...)Truncating an Integral returns itself.__xor__(...)x.__xor__(y) <==> x^ybit_length(...)int.bit_length() -> intNumber of bits necessary to represent self in binary.>>> bin(37)‘0b100101’>>> (37).bit_length()6conjugate(...)Returns self, the complex conjugate of any int.———————————————————————-Data descriptors inherited from __builtin__.int:denominatorthe denominator of a rational number in lowest termsimagthe imaginary part of a complex numbernumeratorthe numerator of a rational number in lowest termsrealthe real part of a complex number———————————————————————-Data and other attributes inherited from __builtin__.int:__new__ = <built-in method __new__ of type object>T.__new__(S, ...) -> a new object with type S, a subtype of T
-
psi4.DiagonalizeOrder.
bit_length
()¶ Python Library Documentation: method_descriptor
bit_length(...)
int.bit_length() -> int
Number of bits necessary to represent self in binary.
>>> bin(37)
‘0b100101’
>>> (37).bit_length()
6
-
psi4.DiagonalizeOrder.
conjugate
()¶ Python Library Documentation: method_descriptor
conjugate(...)
Returns self, the complex conjugate of any int.
-
psi4.DiagonalizeOrder.
denominator
()¶ Python Library Documentation: getset descriptor __builtin__.int.denominator
denominator
the denominator of a rational number in lowest terms
-
psi4.DiagonalizeOrder.
imag
()¶ Python Library Documentation: getset descriptor __builtin__.int.imag
imag
the imaginary part of a complex number
-
psi4.DiagonalizeOrder.
name
()¶ Python Library Documentation: member descriptor Boost.Python.enum.name
name
-
psi4.DiagonalizeOrder.
names
()¶ Python Library Documentation: dict object
class dict(object)
dict() -> new empty dictionarydict(mapping) -> new dictionary initialized from a mapping object’s(key, value) pairsdict(iterable) -> new dictionary initialized as if via:d = {}for k, v in iterable:d[k] = vdict(**kwargs) -> new dictionary initialized with the name=value pairsin the keyword argument list. For example: dict(one=1, two=2)Methods defined here:__cmp__(...)x.__cmp__(y) <==> cmp(x,y)__contains__(...)D.__contains__(k) -> True if D has a key k, else False__delitem__(...)x.__delitem__(y) <==> del x[y]__eq__(...)x.__eq__(y) <==> x==y__ge__(...)x.__ge__(y) <==> x>=y__getattribute__(...)x.__getattribute__(‘name’) <==> x.name__getitem__(...)x.__getitem__(y) <==> x[y]__gt__(...)x.__gt__(y) <==> x>y__init__(...)x.__init__(...) initializes x; see help(type(x)) for signature__iter__(...)x.__iter__() <==> iter(x)__le__(...)x.__le__(y) <==> x<=y__len__(...)x.__len__() <==> len(x)__lt__(...)x.__lt__(y) <==> x<y__ne__(...)x.__ne__(y) <==> x!=y__repr__(...)x.__repr__() <==> repr(x)__setitem__(...)x.__setitem__(i, y) <==> x[i]=y__sizeof__(...)D.__sizeof__() -> size of D in memory, in bytesclear(...)D.clear() -> None. Remove all items from D.copy(...)D.copy() -> a shallow copy of Dfromkeys(...)dict.fromkeys(S[,v]) -> New dict with keys from S and values equal to v.v defaults to None.get(...)D.get(k[,d]) -> D[k] if k in D, else d. d defaults to None.has_key(...)D.has_key(k) -> True if D has a key k, else Falseitems(...)D.items() -> list of D’s (key, value) pairs, as 2-tuplesiteritems(...)D.iteritems() -> an iterator over the (key, value) items of Diterkeys(...)D.iterkeys() -> an iterator over the keys of Ditervalues(...)D.itervalues() -> an iterator over the values of Dkeys(...)D.keys() -> list of D’s keyspop(...)D.pop(k[,d]) -> v, remove specified key and return the corresponding value.If key is not found, d is returned if given, otherwise KeyError is raisedpopitem(...)D.popitem() -> (k, v), remove and return some (key, value) pair as a2-tuple; but raise KeyError if D is empty.setdefault(...)D.setdefault(k[,d]) -> D.get(k,d), also set D[k]=d if k not in Dupdate(...)D.update([E, ]**F) -> None. Update D from dict/iterable E and F.If E present and has a .keys() method, does: for k in E: D[k] = E[k]If E present and lacks .keys() method, does: for (k, v) in E: D[k] = vIn either case, this is followed by: for k in F: D[k] = F[k]values(...)D.values() -> list of D’s valuesviewitems(...)D.viewitems() -> a set-like object providing a view on D’s itemsviewkeys(...)D.viewkeys() -> a set-like object providing a view on D’s keysviewvalues(...)D.viewvalues() -> an object providing a view on D’s values———————————————————————-Data and other attributes defined here:__hash__ = None__new__ = <built-in method __new__ of type object>T.__new__(S, ...) -> a new object with type S, a subtype of T
-
psi4.DiagonalizeOrder.
numerator
()¶ Python Library Documentation: getset descriptor __builtin__.int.numerator
numerator
the numerator of a rational number in lowest terms
-
psi4.DiagonalizeOrder.
real
()¶ Python Library Documentation: getset descriptor __builtin__.int.real
real
the real part of a complex number
-
psi4.DiagonalizeOrder.
values
()¶ Python Library Documentation: dict object
class dict(object)
dict() -> new empty dictionarydict(mapping) -> new dictionary initialized from a mapping object’s(key, value) pairsdict(iterable) -> new dictionary initialized as if via:d = {}for k, v in iterable:d[k] = vdict(**kwargs) -> new dictionary initialized with the name=value pairsin the keyword argument list. For example: dict(one=1, two=2)Methods defined here:__cmp__(...)x.__cmp__(y) <==> cmp(x,y)__contains__(...)D.__contains__(k) -> True if D has a key k, else False__delitem__(...)x.__delitem__(y) <==> del x[y]__eq__(...)x.__eq__(y) <==> x==y__ge__(...)x.__ge__(y) <==> x>=y__getattribute__(...)x.__getattribute__(‘name’) <==> x.name__getitem__(...)x.__getitem__(y) <==> x[y]__gt__(...)x.__gt__(y) <==> x>y__init__(...)x.__init__(...) initializes x; see help(type(x)) for signature__iter__(...)x.__iter__() <==> iter(x)__le__(...)x.__le__(y) <==> x<=y__len__(...)x.__len__() <==> len(x)__lt__(...)x.__lt__(y) <==> x<y__ne__(...)x.__ne__(y) <==> x!=y__repr__(...)x.__repr__() <==> repr(x)__setitem__(...)x.__setitem__(i, y) <==> x[i]=y__sizeof__(...)D.__sizeof__() -> size of D in memory, in bytesclear(...)D.clear() -> None. Remove all items from D.copy(...)D.copy() -> a shallow copy of Dfromkeys(...)dict.fromkeys(S[,v]) -> New dict with keys from S and values equal to v.v defaults to None.get(...)D.get(k[,d]) -> D[k] if k in D, else d. d defaults to None.has_key(...)D.has_key(k) -> True if D has a key k, else Falseitems(...)D.items() -> list of D’s (key, value) pairs, as 2-tuplesiteritems(...)D.iteritems() -> an iterator over the (key, value) items of Diterkeys(...)D.iterkeys() -> an iterator over the keys of Ditervalues(...)D.itervalues() -> an iterator over the values of Dkeys(...)D.keys() -> list of D’s keyspop(...)D.pop(k[,d]) -> v, remove specified key and return the corresponding value.If key is not found, d is returned if given, otherwise KeyError is raisedpopitem(...)D.popitem() -> (k, v), remove and return some (key, value) pair as a2-tuple; but raise KeyError if D is empty.setdefault(...)D.setdefault(k[,d]) -> D.get(k,d), also set D[k]=d if k not in Dupdate(...)D.update([E, ]**F) -> None. Update D from dict/iterable E and F.If E present and has a .keys() method, does: for k in E: D[k] = E[k]If E present and lacks .keys() method, does: for (k, v) in E: D[k] = vIn either case, this is followed by: for k in F: D[k] = F[k]values(...)D.values() -> list of D’s valuesviewitems(...)D.viewitems() -> a set-like object providing a view on D’s itemsviewkeys(...)D.viewkeys() -> a set-like object providing a view on D’s keysviewvalues(...)D.viewvalues() -> an object providing a view on D’s values———————————————————————-Data and other attributes defined here:__hash__ = None__new__ = <built-in method __new__ of type object>T.__new__(S, ...) -> a new object with type S, a subtype of T
Dimension¶
-
psi4.Dimension.
from_list
()¶ Python Library Documentation: method _dimension_from_list in module p4util.numpy_helper
_dimension_from_list(self, dims, name=’New Dimension’) method of Boost.Python.class instance
Builds a psi4.Dimension object from a python list or tuple. If a dimension
object is passed a copy will be returned.
-
psi4.Dimension.
init
()¶ Python Library Documentation: method init
init(...) unbound psi4.Dimension method
init( (Dimension)arg1, (str)arg2, (int)arg3) -> None :
Re-initializes the dimension object
C++ signature :
void init(N3psi9DimensionE {lvalue},Ss,i)
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psi4.Dimension.
n
()¶ Python Library Documentation: method n
n(...) unbound psi4.Dimension method
n( (Dimension)arg1) -> int :
The order of the dimension
C++ signature :
i n(N3psi9DimensionE {lvalue})
-
psi4.Dimension.
name
()¶ Python Library Documentation: property
The name of the dimension. Used in printing.
-
psi4.Dimension.
print_out
()¶ Python Library Documentation: method print_out
print_out(...) unbound psi4.Dimension method
print_out( (Dimension)arg1) -> None :
docstring
C++ signature :
void print_out(N3psi9DimensionE {lvalue})
-
psi4.Dimension.
to_tuple
()¶ Python Library Documentation: method _dimension_to_tuple in module p4util.numpy_helper
_dimension_to_tuple(dim) unbound psi4.Dimension method
Converts a psi4.Dimension object to a tuple.
DipoleInt¶
-
psi4.DipoleInt.
basis
()¶ Python Library Documentation: property
The basis set on center one
-
psi4.DipoleInt.
basis1
()¶ Python Library Documentation: property
The basis set on center one
-
psi4.DipoleInt.
basis2
()¶ Python Library Documentation: property
The basis set on center two
-
psi4.DipoleInt.
compute_shell
()¶ Python Library Documentation: method compute_shell
compute_shell(...) unbound psi4.DipoleInt method
compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :
docstring
C++ signature :
void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
-
psi4.DipoleInt.
origin
()¶ Python Library Documentation: property
The origin about which the one body ints are being computed.
-
psi4.DipoleInt.
py_buffer
()¶ Python Library Documentation: property
docstring
-
psi4.DipoleInt.
py_buffer_object
()¶ Python Library Documentation: property
docstring
-
psi4.DipoleInt.
set_enable_pybuffer
()¶ Python Library Documentation: method set_enable_pybuffer
set_enable_pybuffer(...) unbound psi4.DipoleInt method
set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :
docstring
C++ signature :
void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)
Dispersion¶
-
psi4.Dispersion.
a1
()¶ Python Library Documentation: method a1
a1(...) unbound psi4.Dispersion method
a1( (Dispersion)arg1) -> float :
docstring
C++ signature :
d a1(N3psi10DispersionE {lvalue})
-
psi4.Dispersion.
a2
()¶ Python Library Documentation: method a2
a2(...) unbound psi4.Dispersion method
a2( (Dispersion)arg1) -> float :
docstring
C++ signature :
d a2(N3psi10DispersionE {lvalue})
-
psi4.Dispersion.
bibtex
()¶ Python Library Documentation: method bibtex
bibtex(...) unbound psi4.Dispersion method
bibtex( (Dispersion)arg1) -> str :
Get the BibTeX key for the literature reference.
C++ signature :
Ss bibtex(N3psi10DispersionE {lvalue})
-
psi4.Dispersion.
build
()¶ Python Library Documentation: built-in function build
build(...)
build( (str)arg1, (float)arg2, (float)arg3, (float)arg4, (float)arg5) -> Dispersion :
docstring
C++ signature :
N5boost10shared_ptrIN3psi10DispersionEEE build(Ss,d,d,d,d)
-
psi4.Dispersion.
citation
()¶ Python Library Documentation: method citation
citation(...) unbound psi4.Dispersion method
citation( (Dispersion)arg1) -> str :
docstring
C++ signature :
Ss citation(N3psi10DispersionE {lvalue})
-
psi4.Dispersion.
compute_energy
()¶ Python Library Documentation: method compute_energy
compute_energy(...) unbound psi4.Dispersion method
compute_energy( (Dispersion)arg1, (Molecule)arg2) -> float :
docstring
C++ signature :
d compute_energy(N3psi10DispersionE {lvalue},N5boost10shared_ptrIN3psi8MoleculeEEE)
-
psi4.Dispersion.
compute_gradient
()¶ Python Library Documentation: method compute_gradient
compute_gradient(...) unbound psi4.Dispersion method
compute_gradient( (Dispersion)arg1, (Molecule)arg2) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE compute_gradient(N3psi10DispersionE {lvalue},N5boost10shared_ptrIN3psi8MoleculeEEE)
-
psi4.Dispersion.
compute_hessian
()¶ Python Library Documentation: method compute_hessian
compute_hessian(...) unbound psi4.Dispersion method
compute_hessian( (Dispersion)arg1, (Molecule)arg2) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE compute_hessian(N3psi10DispersionE {lvalue},N5boost10shared_ptrIN3psi8MoleculeEEE)
-
psi4.Dispersion.
d
()¶ Python Library Documentation: method d
d(...) unbound psi4.Dispersion method
d( (Dispersion)arg1) -> float :
docstring
C++ signature :
d d(N3psi10DispersionE {lvalue})
-
psi4.Dispersion.
description
()¶ Python Library Documentation: method description
description(...) unbound psi4.Dispersion method
description( (Dispersion)arg1) -> str :
docstring
C++ signature :
Ss description(N3psi10DispersionE {lvalue})
-
psi4.Dispersion.
name
()¶ Python Library Documentation: method name
name(...) unbound psi4.Dispersion method
name( (Dispersion)arg1) -> str :
docstring
C++ signature :
Ss name(N3psi10DispersionE {lvalue})
-
psi4.Dispersion.
print_energy
()¶ Python Library Documentation: method print_energy
print_energy(...) unbound psi4.Dispersion method
print_energy( (Dispersion)arg1, (Molecule)arg2) -> str :
docstring
C++ signature :
Ss print_energy(N3psi10DispersionE {lvalue},N5boost10shared_ptrIN3psi8MoleculeEEE)
-
psi4.Dispersion.
print_gradient
()¶ Python Library Documentation: method print_gradient
print_gradient(...) unbound psi4.Dispersion method
print_gradient( (Dispersion)arg1, (Molecule)arg2) -> str :
docstring
C++ signature :
Ss print_gradient(N3psi10DispersionE {lvalue},N5boost10shared_ptrIN3psi8MoleculeEEE)
-
psi4.Dispersion.
print_hessian
()¶ Python Library Documentation: method print_hessian
print_hessian(...) unbound psi4.Dispersion method
print_hessian( (Dispersion)arg1, (Molecule)arg2) -> str :
docstring
C++ signature :
Ss print_hessian(N3psi10DispersionE {lvalue},N5boost10shared_ptrIN3psi8MoleculeEEE)
-
psi4.Dispersion.
print_out
()¶ Python Library Documentation: method print_out
print_out(...) unbound psi4.Dispersion method
print_out( (Dispersion)arg1) -> None :
docstring
C++ signature :
void print_out(N3psi10DispersionE {lvalue})
-
psi4.Dispersion.
s6
()¶ Python Library Documentation: method s6
s6(...) unbound psi4.Dispersion method
s6( (Dispersion)arg1) -> float :
docstring
C++ signature :
d s6(N3psi10DispersionE {lvalue})
-
psi4.Dispersion.
s8
()¶ Python Library Documentation: method s8
s8(...) unbound psi4.Dispersion method
s8( (Dispersion)arg1) -> float :
docstring
C++ signature :
d s8(N3psi10DispersionE {lvalue})
-
psi4.Dispersion.
set_bibtex
()¶ Python Library Documentation: method set_bibtex
set_bibtex(...) unbound psi4.Dispersion method
set_bibtex( (Dispersion)arg1, (str)arg2) -> None :
Set the BibTeX key for the literature reference.
C++ signature :
void set_bibtex(N3psi10DispersionE {lvalue},Ss)
-
psi4.Dispersion.
set_citation
()¶ Python Library Documentation: method set_citation
set_citation(...) unbound psi4.Dispersion method
set_citation( (Dispersion)arg1, (str)arg2) -> None :
docstring
C++ signature :
void set_citation(N3psi10DispersionE {lvalue},Ss)
-
psi4.Dispersion.
set_description
()¶ Python Library Documentation: method set_description
set_description(...) unbound psi4.Dispersion method
set_description( (Dispersion)arg1, (str)arg2) -> None :
docstring
C++ signature :
void set_description(N3psi10DispersionE {lvalue},Ss)
-
psi4.Dispersion.
set_name
()¶ Python Library Documentation: method set_name
set_name(...) unbound psi4.Dispersion method
set_name( (Dispersion)arg1, (str)arg2) -> None :
docstring
C++ signature :
void set_name(N3psi10DispersionE {lvalue},Ss)
-
psi4.Dispersion.
sr6
()¶ Python Library Documentation: method sr6
sr6(...) unbound psi4.Dispersion method
sr6( (Dispersion)arg1) -> float :
docstring
C++ signature :
d sr6(N3psi10DispersionE {lvalue})
DoublePyBuffer¶
EFP¶
-
psi4.EFP.
compute
()¶ Python Library Documentation: method compute
compute(...) unbound psi4.EFP method
compute( (EFP)arg1) -> None :
Computes libefp energies and, if active, torque
C++ signature :
void compute(N3psi3efp3EFPE {lvalue})
-
psi4.EFP.
nfragments
()¶ Python Library Documentation: method nfragments
nfragments(...) unbound psi4.EFP method
nfragments( (EFP)arg1) -> int :
Returns the number of EFP fragments in the molecule
C++ signature :
i nfragments(N3psi3efp3EFPE {lvalue})
-
psi4.EFP.
print_out
()¶ Python Library Documentation: method print_out
print_out(...) unbound psi4.EFP method
print_out( (EFP)arg1) -> None :
Prints options settings and EFP and QM geometries
C++ signature :
void print_out(N3psi3efp3EFPE {lvalue})
-
psi4.EFP.
set_qm_atoms
()¶ Python Library Documentation: method set_qm_atoms
set_qm_atoms(...) unbound psi4.EFP method
set_qm_atoms( (EFP)arg1) -> None :
Provides libefp with QM fragment information
C++ signature :
void set_qm_atoms(N3psi3efp3EFPE {lvalue})
ERI¶
-
psi4.ERI.
compute_shell
()¶ Python Library Documentation: method compute_shell
compute_shell(...) unbound psi4.ERI method
compute_shell( (TwoBodyAOInt)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> int :
docstring
C++ signature :
m compute_shell(N3psi12TwoBodyAOIntE {lvalue},i,i,i,i)
-
psi4.ERI.
py_buffer
()¶ Python Library Documentation: property
docstring
-
psi4.ERI.
py_buffer_object
()¶ Python Library Documentation: property
docstring
-
psi4.ERI.
set_enable_pybuffer
()¶ Python Library Documentation: method set_enable_pybuffer
set_enable_pybuffer(...) unbound psi4.ERI method
set_enable_pybuffer( (TwoBodyAOInt)arg1, (bool)arg2) -> None :
docstring
C++ signature :
void set_enable_pybuffer(N3psi12TwoBodyAOIntE {lvalue},b)
ElectricFieldInt¶
-
psi4.ElectricFieldInt.
basis
()¶ Python Library Documentation: property
The basis set on center one
-
psi4.ElectricFieldInt.
basis1
()¶ Python Library Documentation: property
The basis set on center one
-
psi4.ElectricFieldInt.
basis2
()¶ Python Library Documentation: property
The basis set on center two
-
psi4.ElectricFieldInt.
compute_shell
()¶ Python Library Documentation: method compute_shell
compute_shell(...) unbound psi4.ElectricFieldInt method
compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :
docstring
C++ signature :
void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
-
psi4.ElectricFieldInt.
origin
()¶ Python Library Documentation: property
The origin about which the one body ints are being computed.
-
psi4.ElectricFieldInt.
py_buffer
()¶ Python Library Documentation: property
docstring
-
psi4.ElectricFieldInt.
py_buffer_object
()¶ Python Library Documentation: property
docstring
-
psi4.ElectricFieldInt.
set_enable_pybuffer
()¶ Python Library Documentation: method set_enable_pybuffer
set_enable_pybuffer(...) unbound psi4.ElectricFieldInt method
set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :
docstring
C++ signature :
void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)
ElectrostaticInt¶
-
psi4.ElectrostaticInt.
basis
()¶ Python Library Documentation: property
The basis set on center one
-
psi4.ElectrostaticInt.
basis1
()¶ Python Library Documentation: property
The basis set on center one
-
psi4.ElectrostaticInt.
basis2
()¶ Python Library Documentation: property
The basis set on center two
-
psi4.ElectrostaticInt.
compute_shell
()¶ Python Library Documentation: method compute_shell
compute_shell(...) unbound psi4.ElectrostaticInt method
compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :
docstring
C++ signature :
void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
-
psi4.ElectrostaticInt.
origin
()¶ Python Library Documentation: property
The origin about which the one body ints are being computed.
-
psi4.ElectrostaticInt.
py_buffer
()¶ Python Library Documentation: property
docstring
-
psi4.ElectrostaticInt.
py_buffer_object
()¶ Python Library Documentation: property
docstring
-
psi4.ElectrostaticInt.
set_enable_pybuffer
()¶ Python Library Documentation: method set_enable_pybuffer
set_enable_pybuffer(...) unbound psi4.ElectrostaticInt method
set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :
docstring
C++ signature :
void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)
Environment¶
ErfComplementERI¶
-
psi4.ErfComplementERI.
compute_shell
()¶ Python Library Documentation: method compute_shell
compute_shell(...) unbound psi4.ErfComplementERI method
compute_shell( (TwoBodyAOInt)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> int :
docstring
C++ signature :
m compute_shell(N3psi12TwoBodyAOIntE {lvalue},i,i,i,i)
-
psi4.ErfComplementERI.
py_buffer
()¶ Python Library Documentation: property
docstring
-
psi4.ErfComplementERI.
py_buffer_object
()¶ Python Library Documentation: property
docstring
-
psi4.ErfComplementERI.
set_enable_pybuffer
()¶ Python Library Documentation: method set_enable_pybuffer
set_enable_pybuffer(...) unbound psi4.ErfComplementERI method
set_enable_pybuffer( (TwoBodyAOInt)arg1, (bool)arg2) -> None :
docstring
C++ signature :
void set_enable_pybuffer(N3psi12TwoBodyAOIntE {lvalue},b)
ErfERI¶
-
psi4.ErfERI.
compute_shell
()¶ Python Library Documentation: method compute_shell
compute_shell(...) unbound psi4.ErfERI method
compute_shell( (TwoBodyAOInt)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> int :
docstring
C++ signature :
m compute_shell(N3psi12TwoBodyAOIntE {lvalue},i,i,i,i)
-
psi4.ErfERI.
py_buffer
()¶ Python Library Documentation: property
docstring
-
psi4.ErfERI.
py_buffer_object
()¶ Python Library Documentation: property
docstring
-
psi4.ErfERI.
set_enable_pybuffer
()¶ Python Library Documentation: method set_enable_pybuffer
set_enable_pybuffer(...) unbound psi4.ErfERI method
set_enable_pybuffer( (TwoBodyAOInt)arg1, (bool)arg2) -> None :
docstring
C++ signature :
void set_enable_pybuffer(N3psi12TwoBodyAOIntE {lvalue},b)
ExternalPotential¶
-
psi4.ExternalPotential.
addBasis
()¶ Python Library Documentation: method addBasis
addBasis(...) unbound psi4.ExternalPotential method
addBasis( (ExternalPotential)arg1, (BasisSet)arg2, (Vector)arg3) -> None :
docstring
C++ signature :
void addBasis(N3psi17ExternalPotentialE {lvalue},N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi6VectorEEE)
-
psi4.ExternalPotential.
addCharge
()¶ Python Library Documentation: method addCharge
addCharge(...) unbound psi4.ExternalPotential method
addCharge( (ExternalPotential)arg1, (float)arg2, (float)arg3, (float)arg4, (float)arg5) -> None :
docstring
C++ signature :
void addCharge(N3psi17ExternalPotentialE {lvalue},d,d,d,d)
-
psi4.ExternalPotential.
clear
()¶ Python Library Documentation: method clear
clear(...) unbound psi4.ExternalPotential method
clear( (ExternalPotential)arg1) -> None :
docstring
C++ signature :
void clear(N3psi17ExternalPotentialE {lvalue})
-
psi4.ExternalPotential.
computePotentialMatrix
()¶ Python Library Documentation: method computePotentialMatrix
computePotentialMatrix(...) unbound psi4.ExternalPotential method
computePotentialMatrix( (ExternalPotential)arg1, (BasisSet)arg2) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE computePotentialMatrix(N3psi17ExternalPotentialE {lvalue},N5boost10shared_ptrIN3psi8BasisSetEEE)
-
psi4.ExternalPotential.
print_out
()¶ Python Library Documentation: method print_out
print_out(...) unbound psi4.ExternalPotential method
print_out( (ExternalPotential)arg1) -> None :
docstring
C++ signature :
void print_out(N3psi17ExternalPotentialE {lvalue})
-
psi4.ExternalPotential.
setName
()¶ Python Library Documentation: method setName
setName(...) unbound psi4.ExternalPotential method
setName( (ExternalPotential)arg1, (str)arg2) -> None :
docstring
C++ signature :
void setName(N3psi17ExternalPotentialE {lvalue},Ss)
F12¶
-
psi4.F12.
compute_shell
()¶ Python Library Documentation: method compute_shell
compute_shell(...) unbound psi4.F12 method
compute_shell( (TwoBodyAOInt)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> int :
docstring
C++ signature :
m compute_shell(N3psi12TwoBodyAOIntE {lvalue},i,i,i,i)
-
psi4.F12.
py_buffer
()¶ Python Library Documentation: property
docstring
-
psi4.F12.
py_buffer_object
()¶ Python Library Documentation: property
docstring
-
psi4.F12.
set_enable_pybuffer
()¶ Python Library Documentation: method set_enable_pybuffer
set_enable_pybuffer(...) unbound psi4.F12 method
set_enable_pybuffer( (TwoBodyAOInt)arg1, (bool)arg2) -> None :
docstring
C++ signature :
void set_enable_pybuffer(N3psi12TwoBodyAOIntE {lvalue},b)
F12DoubleCommutator¶
-
psi4.F12DoubleCommutator.
compute_shell
()¶ Python Library Documentation: method compute_shell
compute_shell(...) unbound psi4.F12DoubleCommutator method
compute_shell( (TwoBodyAOInt)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> int :
docstring
C++ signature :
m compute_shell(N3psi12TwoBodyAOIntE {lvalue},i,i,i,i)
-
psi4.F12DoubleCommutator.
py_buffer
()¶ Python Library Documentation: property
docstring
-
psi4.F12DoubleCommutator.
py_buffer_object
()¶ Python Library Documentation: property
docstring
-
psi4.F12DoubleCommutator.
set_enable_pybuffer
()¶ Python Library Documentation: method set_enable_pybuffer
set_enable_pybuffer(...) unbound psi4.F12DoubleCommutator method
set_enable_pybuffer( (TwoBodyAOInt)arg1, (bool)arg2) -> None :
docstring
C++ signature :
void set_enable_pybuffer(N3psi12TwoBodyAOIntE {lvalue},b)
F12G12¶
-
psi4.F12G12.
compute_shell
()¶ Python Library Documentation: method compute_shell
compute_shell(...) unbound psi4.F12G12 method
compute_shell( (TwoBodyAOInt)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> int :
docstring
C++ signature :
m compute_shell(N3psi12TwoBodyAOIntE {lvalue},i,i,i,i)
-
psi4.F12G12.
py_buffer
()¶ Python Library Documentation: property
docstring
-
psi4.F12G12.
py_buffer_object
()¶ Python Library Documentation: property
docstring
-
psi4.F12G12.
set_enable_pybuffer
()¶ Python Library Documentation: method set_enable_pybuffer
set_enable_pybuffer(...) unbound psi4.F12G12 method
set_enable_pybuffer( (TwoBodyAOInt)arg1, (bool)arg2) -> None :
docstring
C++ signature :
void set_enable_pybuffer(N3psi12TwoBodyAOIntE {lvalue},b)
F12Squared¶
-
psi4.F12Squared.
compute_shell
()¶ Python Library Documentation: method compute_shell
compute_shell(...) unbound psi4.F12Squared method
compute_shell( (TwoBodyAOInt)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> int :
docstring
C++ signature :
m compute_shell(N3psi12TwoBodyAOIntE {lvalue},i,i,i,i)
-
psi4.F12Squared.
py_buffer
()¶ Python Library Documentation: property
docstring
-
psi4.F12Squared.
py_buffer_object
()¶ Python Library Documentation: property
docstring
-
psi4.F12Squared.
set_enable_pybuffer
()¶ Python Library Documentation: method set_enable_pybuffer
set_enable_pybuffer(...) unbound psi4.F12Squared method
set_enable_pybuffer( (TwoBodyAOInt)arg1, (bool)arg2) -> None :
docstring
C++ signature :
void set_enable_pybuffer(N3psi12TwoBodyAOIntE {lvalue},b)
FCHKWriter¶
-
psi4.FCHKWriter.
write
()¶ Python Library Documentation: method write
write(...) unbound psi4.FCHKWriter method
write( (FCHKWriter)arg1, (str)arg2) -> None :
docstring
C++ signature :
void write(N3psi10FCHKWriterE {lvalue},Ss)
FittedSlaterCorrelationFactor¶
-
psi4.FittedSlaterCorrelationFactor.
exponent
()¶ Python Library Documentation: method exponent
exponent(...) unbound psi4.FittedSlaterCorrelationFactor method
exponent( (FittedSlaterCorrelationFactor)arg1) -> float :
C++ signature :
d exponent(N3psi29FittedSlaterCorrelationFactorE {lvalue})
-
psi4.FittedSlaterCorrelationFactor.
set_params
()¶ Python Library Documentation: method set_params
set_params(...) unbound psi4.FittedSlaterCorrelationFactor method
set_params( (CorrelationFactor)arg1, (Vector)arg2, (Vector)arg3) -> None :
docstring
C++ signature :
void set_params(N3psi17CorrelationFactorE {lvalue},N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE)
FittingMetric¶
-
psi4.FittingMetric.
form_QR_inverse
()¶ Python Library Documentation: method form_QR_inverse
form_QR_inverse(...) unbound psi4.FittingMetric method
form_QR_inverse( (FittingMetric)arg1, (float)arg2) -> None :
docstring
C++ signature :
void form_QR_inverse(N3psi13FittingMetricE {lvalue},d)
-
psi4.FittingMetric.
form_cholesky_inverse
()¶ Python Library Documentation: method form_cholesky_inverse
form_cholesky_inverse(...) unbound psi4.FittingMetric method
form_cholesky_inverse( (FittingMetric)arg1) -> None :
docstring
C++ signature :
void form_cholesky_inverse(N3psi13FittingMetricE {lvalue})
-
psi4.FittingMetric.
form_eig_inverse
()¶ Python Library Documentation: method form_eig_inverse
form_eig_inverse(...) unbound psi4.FittingMetric method
form_eig_inverse( (FittingMetric)arg1, (float)arg2) -> None :
docstring
C++ signature :
void form_eig_inverse(N3psi13FittingMetricE {lvalue},d)
-
psi4.FittingMetric.
form_fitting_metric
()¶ Python Library Documentation: method form_fitting_metric
form_fitting_metric(...) unbound psi4.FittingMetric method
form_fitting_metric( (FittingMetric)arg1) -> None :
docstring
C++ signature :
void form_fitting_metric(N3psi13FittingMetricE {lvalue})
-
psi4.FittingMetric.
form_full_inverse
()¶ Python Library Documentation: method form_full_inverse
form_full_inverse(...) unbound psi4.FittingMetric method
form_full_inverse( (FittingMetric)arg1) -> None :
docstring
C++ signature :
void form_full_inverse(N3psi13FittingMetricE {lvalue})
-
psi4.FittingMetric.
get_algorithm
()¶ Python Library Documentation: method get_algorithm
get_algorithm(...) unbound psi4.FittingMetric method
get_algorithm( (FittingMetric)arg1) -> str :
docstring
C++ signature :
Ss get_algorithm(N3psi13FittingMetricE {lvalue})
-
psi4.FittingMetric.
get_metric
()¶ Python Library Documentation: method get_metric
get_metric(...) unbound psi4.FittingMetric method
get_metric( (FittingMetric)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE get_metric(N3psi13FittingMetricE {lvalue})
-
psi4.FittingMetric.
get_pivots
()¶ Python Library Documentation: method get_pivots
get_pivots(...) unbound psi4.FittingMetric method
get_pivots( (FittingMetric)arg1) -> IntVector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi9IntVectorEEE get_pivots(N3psi13FittingMetricE {lvalue})
-
psi4.FittingMetric.
get_reverse_pivots
()¶ Python Library Documentation: method get_reverse_pivots
get_reverse_pivots(...) unbound psi4.FittingMetric method
get_reverse_pivots( (FittingMetric)arg1) -> IntVector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi9IntVectorEEE get_reverse_pivots(N3psi13FittingMetricE {lvalue})
-
psi4.FittingMetric.
is_inverted
()¶ Python Library Documentation: method is_inverted
is_inverted(...) unbound psi4.FittingMetric method
is_inverted( (FittingMetric)arg1) -> bool :
docstring
C++ signature :
b is_inverted(N3psi13FittingMetricE {lvalue})
-
psi4.FittingMetric.
is_poisson
()¶ Python Library Documentation: method is_poisson
is_poisson(...) unbound psi4.FittingMetric method
is_poisson( (FittingMetric)arg1) -> bool :
docstring
C++ signature :
b is_poisson(N3psi13FittingMetricE {lvalue})
Functional¶
-
psi4.Functional.
alpha
()¶ Python Library Documentation: method alpha
alpha(...) unbound psi4.Functional method
alpha( (Functional)arg1) -> float :
docstring
C++ signature :
d alpha(N3psi10FunctionalE {lvalue})
-
psi4.Functional.
build_base
()¶ Python Library Documentation: built-in function build_base
build_base(...)
build_base( (str)arg1) -> Functional :
docstring
C++ signature :
N5boost10shared_ptrIN3psi10FunctionalEEE build_base(Ss)
-
psi4.Functional.
citation
()¶ Python Library Documentation: method citation
citation(...) unbound psi4.Functional method
citation( (Functional)arg1) -> str :
docstring
C++ signature :
Ss citation(N3psi10FunctionalE {lvalue})
-
psi4.Functional.
description
()¶ Python Library Documentation: method description
description(...) unbound psi4.Functional method
description( (Functional)arg1) -> str :
docstring
C++ signature :
Ss description(N3psi10FunctionalE {lvalue})
-
psi4.Functional.
is_gga
()¶ Python Library Documentation: method is_gga
is_gga(...) unbound psi4.Functional method
is_gga( (Functional)arg1) -> bool :
docstring
C++ signature :
b is_gga(N3psi10FunctionalE {lvalue})
-
psi4.Functional.
is_lrc
()¶ Python Library Documentation: method is_lrc
is_lrc(...) unbound psi4.Functional method
is_lrc( (Functional)arg1) -> bool :
docstring
C++ signature :
b is_lrc(N3psi10FunctionalE {lvalue})
-
psi4.Functional.
is_meta
()¶ Python Library Documentation: method is_meta
is_meta(...) unbound psi4.Functional method
is_meta( (Functional)arg1) -> bool :
docstring
C++ signature :
b is_meta(N3psi10FunctionalE {lvalue})
-
psi4.Functional.
lsda_cutoff
()¶ Python Library Documentation: method lsda_cutoff
lsda_cutoff(...) unbound psi4.Functional method
lsda_cutoff( (Functional)arg1) -> float :
docstring
C++ signature :
d lsda_cutoff(N3psi10FunctionalE {lvalue})
-
psi4.Functional.
meta_cutoff
()¶ Python Library Documentation: method meta_cutoff
meta_cutoff(...) unbound psi4.Functional method
meta_cutoff( (Functional)arg1) -> float :
docstring
C++ signature :
d meta_cutoff(N3psi10FunctionalE {lvalue})
-
psi4.Functional.
name
()¶ Python Library Documentation: method name
name(...) unbound psi4.Functional method
name( (Functional)arg1) -> str :
docstring
C++ signature :
Ss name(N3psi10FunctionalE {lvalue})
-
psi4.Functional.
omega
()¶ Python Library Documentation: method omega
omega(...) unbound psi4.Functional method
omega( (Functional)arg1) -> float :
docstring
C++ signature :
d omega(N3psi10FunctionalE {lvalue})
-
psi4.Functional.
print_detail
()¶ Python Library Documentation: method print_detail
print_detail(...) unbound psi4.Functional method
print_detail( (SuperFunctional)arg1, (int)arg2) -> None :
docstring
C++ signature :
void print_detail(N3psi15SuperFunctionalE {lvalue},i)
-
psi4.Functional.
print_out
()¶ Python Library Documentation: method print_out
print_out(...) unbound psi4.Functional method
print_out( (Functional)arg1) -> None :
docstring
C++ signature :
void print_out(N3psi10FunctionalE {lvalue})
-
psi4.Functional.
set_alpha
()¶ Python Library Documentation: method set_alpha
set_alpha(...) unbound psi4.Functional method
set_alpha( (Functional)arg1, (float)arg2) -> None :
docstring
C++ signature :
void set_alpha(N3psi10FunctionalE {lvalue},d)
-
psi4.Functional.
set_citation
()¶ Python Library Documentation: method set_citation
set_citation(...) unbound psi4.Functional method
set_citation( (Functional)arg1, (str)arg2) -> None :
docstring
C++ signature :
void set_citation(N3psi10FunctionalE {lvalue},Ss)
-
psi4.Functional.
set_description
()¶ Python Library Documentation: method set_description
set_description(...) unbound psi4.Functional method
set_description( (Functional)arg1, (str)arg2) -> None :
docstring
C++ signature :
void set_description(N3psi10FunctionalE {lvalue},Ss)
-
psi4.Functional.
set_gga
()¶ Python Library Documentation: method set_gga
set_gga(...) unbound psi4.Functional method
set_gga( (Functional)arg1, (bool)arg2) -> None :
docstring
C++ signature :
void set_gga(N3psi10FunctionalE {lvalue},b)
-
psi4.Functional.
set_lsda_cutoff
()¶ Python Library Documentation: method set_lsda_cutoff
set_lsda_cutoff(...) unbound psi4.Functional method
set_lsda_cutoff( (Functional)arg1, (float)arg2) -> None :
docstring
C++ signature :
void set_lsda_cutoff(N3psi10FunctionalE {lvalue},d)
-
psi4.Functional.
set_meta
()¶ Python Library Documentation: method set_meta
set_meta(...) unbound psi4.Functional method
set_meta( (Functional)arg1, (bool)arg2) -> None :
docstring
C++ signature :
void set_meta(N3psi10FunctionalE {lvalue},b)
-
psi4.Functional.
set_meta_cutoff
()¶ Python Library Documentation: method set_meta_cutoff
set_meta_cutoff(...) unbound psi4.Functional method
set_meta_cutoff( (Functional)arg1, (float)arg2) -> None :
docstring
C++ signature :
void set_meta_cutoff(N3psi10FunctionalE {lvalue},d)
-
psi4.Functional.
set_name
()¶ Python Library Documentation: method set_name
set_name(...) unbound psi4.Functional method
set_name( (Functional)arg1, (str)arg2) -> None :
docstring
C++ signature :
void set_name(N3psi10FunctionalE {lvalue},Ss)
-
psi4.Functional.
set_omega
()¶ Python Library Documentation: method set_omega
set_omega(...) unbound psi4.Functional method
set_omega( (Functional)arg1, (float)arg2) -> None :
docstring
C++ signature :
void set_omega(N3psi10FunctionalE {lvalue},d)
-
psi4.Functional.
set_parameter
()¶ Python Library Documentation: method set_parameter
set_parameter(...) unbound psi4.Functional method
set_parameter( (Functional)arg1, (str)arg2, (float)arg3) -> None :
docstring
C++ signature :
void set_parameter(N3psi10FunctionalE {lvalue},Ss,d)
Gaussian94BasisSetParser¶
GaussianShell¶
-
psi4.GaussianShell.
AMCHAR
()¶ Python Library Documentation: property
docstring
-
psi4.GaussianShell.
am
()¶ Python Library Documentation: property
docstring
-
psi4.GaussianShell.
amchar
()¶ Python Library Documentation: property
docstring
-
psi4.GaussianShell.
coef
()¶ Python Library Documentation: method coef
coef(...) unbound psi4.GaussianShell method
coef( (GaussianShell)arg1, (int)arg2) -> float :
docstring
C++ signature :
d coef(N3psi13GaussianShellE {lvalue},i)
-
psi4.GaussianShell.
erd_coef
()¶ Python Library Documentation: method erd_coef
erd_coef(...) unbound psi4.GaussianShell method
erd_coef( (GaussianShell)arg1, (int)arg2) -> float :
docstring
C++ signature :
d erd_coef(N3psi13GaussianShellE {lvalue},i)
-
psi4.GaussianShell.
exp
()¶ Python Library Documentation: method exp
exp(...) unbound psi4.GaussianShell method
exp( (GaussianShell)arg1, (int)arg2) -> float :
Returns the exponent of the given primitive
C++ signature :
d exp(N3psi13GaussianShellE {lvalue},i)
-
psi4.GaussianShell.
function_index
()¶ Python Library Documentation: property
Basis function index where this shell starts.
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psi4.GaussianShell.
is_cartesian
()¶ Python Library Documentation: method is_cartesian
is_cartesian(...) unbound psi4.GaussianShell method
is_cartesian( (GaussianShell)arg1) -> bool :
docstring
C++ signature :
b is_cartesian(N3psi13GaussianShellE {lvalue})
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psi4.GaussianShell.
is_pure
()¶ Python Library Documentation: method is_pure
is_pure(...) unbound psi4.GaussianShell method
is_pure( (GaussianShell)arg1) -> bool :
docstring
C++ signature :
b is_pure(N3psi13GaussianShellE {lvalue})
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psi4.GaussianShell.
ncartesian
()¶ Python Library Documentation: property
docstring
-
psi4.GaussianShell.
ncenter
()¶ Python Library Documentation: property
docstring
-
psi4.GaussianShell.
nfunction
()¶ Python Library Documentation: property
docstring
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psi4.GaussianShell.
nprimitive
()¶ Python Library Documentation: property
docstring
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psi4.GaussianShell.
original_coef
()¶ Python Library Documentation: method original_coef
original_coef(...) unbound psi4.GaussianShell method
original_coef( (GaussianShell)arg1, (int)arg2) -> float :
docstring
C++ signature :
d original_coef(N3psi13GaussianShellE {lvalue},i)
GeometryUnits¶
-
psi4.GeometryUnits.
Angstrom
()¶ Python Library Documentation: GeometryUnits in module psi4 object
class GeometryUnits(Boost.Python.enum)
docstringMethod resolution order:GeometryUnitsBoost.Python.enum__builtin__.int__builtin__.objectData and other attributes defined here:Angstrom = psi4.GeometryUnits.AngstromBohr = psi4.GeometryUnits.Bohrnames = {‘Angstrom’: psi4.GeometryUnits.Angstrom, ‘Bohr’: psi4.Geometr...values = {0: psi4.GeometryUnits.Angstrom, 1: psi4.GeometryUnits.Bohr}———————————————————————-Methods inherited from Boost.Python.enum:__repr__(...)x.__repr__() <==> repr(x)__str__(...)x.__str__() <==> str(x)———————————————————————-Data descriptors inherited from Boost.Python.enum:name———————————————————————-Methods inherited from __builtin__.int:__abs__(...)x.__abs__() <==> abs(x)__add__(...)x.__add__(y) <==> x+y__and__(...)x.__and__(y) <==> x&y__cmp__(...)x.__cmp__(y) <==> cmp(x,y)__coerce__(...)x.__coerce__(y) <==> coerce(x, y)__div__(...)x.__div__(y) <==> x/y__divmod__(...)x.__divmod__(y) <==> divmod(x, y)__float__(...)x.__float__() <==> float(x)__floordiv__(...)x.__floordiv__(y) <==> x//y__format__(...)__getattribute__(...)x.__getattribute__(‘name’) <==> x.name__getnewargs__(...)__hash__(...)x.__hash__() <==> hash(x)__hex__(...)x.__hex__() <==> hex(x)__index__(...)x[y:z] <==> x[y.__index__():z.__index__()]__int__(...)x.__int__() <==> int(x)__invert__(...)x.__invert__() <==> ~x__long__(...)x.__long__() <==> long(x)__lshift__(...)x.__lshift__(y) <==> x<<y__mod__(...)x.__mod__(y) <==> x%y__mul__(...)x.__mul__(y) <==> x*y__neg__(...)x.__neg__() <==> -x__nonzero__(...)x.__nonzero__() <==> x != 0__oct__(...)x.__oct__() <==> oct(x)__or__(...)x.__or__(y) <==> x|y__pos__(...)x.__pos__() <==> +x__pow__(...)x.__pow__(y[, z]) <==> pow(x, y[, z])__radd__(...)x.__radd__(y) <==> y+x__rand__(...)x.__rand__(y) <==> y&x__rdiv__(...)x.__rdiv__(y) <==> y/x__rdivmod__(...)x.__rdivmod__(y) <==> divmod(y, x)__rfloordiv__(...)x.__rfloordiv__(y) <==> y//x__rlshift__(...)x.__rlshift__(y) <==> y<<x__rmod__(...)x.__rmod__(y) <==> y%x__rmul__(...)x.__rmul__(y) <==> y*x__ror__(...)x.__ror__(y) <==> y|x__rpow__(...)y.__rpow__(x[, z]) <==> pow(x, y[, z])__rrshift__(...)x.__rrshift__(y) <==> y>>x__rshift__(...)x.__rshift__(y) <==> x>>y__rsub__(...)x.__rsub__(y) <==> y-x__rtruediv__(...)x.__rtruediv__(y) <==> y/x__rxor__(...)x.__rxor__(y) <==> y^x__sub__(...)x.__sub__(y) <==> x-y__truediv__(...)x.__truediv__(y) <==> x/y__trunc__(...)Truncating an Integral returns itself.__xor__(...)x.__xor__(y) <==> x^ybit_length(...)int.bit_length() -> intNumber of bits necessary to represent self in binary.>>> bin(37)‘0b100101’>>> (37).bit_length()6conjugate(...)Returns self, the complex conjugate of any int.———————————————————————-Data descriptors inherited from __builtin__.int:denominatorthe denominator of a rational number in lowest termsimagthe imaginary part of a complex numbernumeratorthe numerator of a rational number in lowest termsrealthe real part of a complex number———————————————————————-Data and other attributes inherited from __builtin__.int:__new__ = <built-in method __new__ of type object>T.__new__(S, ...) -> a new object with type S, a subtype of T
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psi4.GeometryUnits.
Bohr
()¶ Python Library Documentation: GeometryUnits in module psi4 object
class GeometryUnits(Boost.Python.enum)
docstringMethod resolution order:GeometryUnitsBoost.Python.enum__builtin__.int__builtin__.objectData and other attributes defined here:Angstrom = psi4.GeometryUnits.AngstromBohr = psi4.GeometryUnits.Bohrnames = {‘Angstrom’: psi4.GeometryUnits.Angstrom, ‘Bohr’: psi4.Geometr...values = {0: psi4.GeometryUnits.Angstrom, 1: psi4.GeometryUnits.Bohr}———————————————————————-Methods inherited from Boost.Python.enum:__repr__(...)x.__repr__() <==> repr(x)__str__(...)x.__str__() <==> str(x)———————————————————————-Data descriptors inherited from Boost.Python.enum:name———————————————————————-Methods inherited from __builtin__.int:__abs__(...)x.__abs__() <==> abs(x)__add__(...)x.__add__(y) <==> x+y__and__(...)x.__and__(y) <==> x&y__cmp__(...)x.__cmp__(y) <==> cmp(x,y)__coerce__(...)x.__coerce__(y) <==> coerce(x, y)__div__(...)x.__div__(y) <==> x/y__divmod__(...)x.__divmod__(y) <==> divmod(x, y)__float__(...)x.__float__() <==> float(x)__floordiv__(...)x.__floordiv__(y) <==> x//y__format__(...)__getattribute__(...)x.__getattribute__(‘name’) <==> x.name__getnewargs__(...)__hash__(...)x.__hash__() <==> hash(x)__hex__(...)x.__hex__() <==> hex(x)__index__(...)x[y:z] <==> x[y.__index__():z.__index__()]__int__(...)x.__int__() <==> int(x)__invert__(...)x.__invert__() <==> ~x__long__(...)x.__long__() <==> long(x)__lshift__(...)x.__lshift__(y) <==> x<<y__mod__(...)x.__mod__(y) <==> x%y__mul__(...)x.__mul__(y) <==> x*y__neg__(...)x.__neg__() <==> -x__nonzero__(...)x.__nonzero__() <==> x != 0__oct__(...)x.__oct__() <==> oct(x)__or__(...)x.__or__(y) <==> x|y__pos__(...)x.__pos__() <==> +x__pow__(...)x.__pow__(y[, z]) <==> pow(x, y[, z])__radd__(...)x.__radd__(y) <==> y+x__rand__(...)x.__rand__(y) <==> y&x__rdiv__(...)x.__rdiv__(y) <==> y/x__rdivmod__(...)x.__rdivmod__(y) <==> divmod(y, x)__rfloordiv__(...)x.__rfloordiv__(y) <==> y//x__rlshift__(...)x.__rlshift__(y) <==> y<<x__rmod__(...)x.__rmod__(y) <==> y%x__rmul__(...)x.__rmul__(y) <==> y*x__ror__(...)x.__ror__(y) <==> y|x__rpow__(...)y.__rpow__(x[, z]) <==> pow(x, y[, z])__rrshift__(...)x.__rrshift__(y) <==> y>>x__rshift__(...)x.__rshift__(y) <==> x>>y__rsub__(...)x.__rsub__(y) <==> y-x__rtruediv__(...)x.__rtruediv__(y) <==> y/x__rxor__(...)x.__rxor__(y) <==> y^x__sub__(...)x.__sub__(y) <==> x-y__truediv__(...)x.__truediv__(y) <==> x/y__trunc__(...)Truncating an Integral returns itself.__xor__(...)x.__xor__(y) <==> x^ybit_length(...)int.bit_length() -> intNumber of bits necessary to represent self in binary.>>> bin(37)‘0b100101’>>> (37).bit_length()6conjugate(...)Returns self, the complex conjugate of any int.———————————————————————-Data descriptors inherited from __builtin__.int:denominatorthe denominator of a rational number in lowest termsimagthe imaginary part of a complex numbernumeratorthe numerator of a rational number in lowest termsrealthe real part of a complex number———————————————————————-Data and other attributes inherited from __builtin__.int:__new__ = <built-in method __new__ of type object>T.__new__(S, ...) -> a new object with type S, a subtype of T
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psi4.GeometryUnits.
bit_length
()¶ Python Library Documentation: method_descriptor
bit_length(...)
int.bit_length() -> int
Number of bits necessary to represent self in binary.
>>> bin(37)
‘0b100101’
>>> (37).bit_length()
6
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psi4.GeometryUnits.
conjugate
()¶ Python Library Documentation: method_descriptor
conjugate(...)
Returns self, the complex conjugate of any int.
-
psi4.GeometryUnits.
denominator
()¶ Python Library Documentation: getset descriptor __builtin__.int.denominator
denominator
the denominator of a rational number in lowest terms
-
psi4.GeometryUnits.
imag
()¶ Python Library Documentation: getset descriptor __builtin__.int.imag
imag
the imaginary part of a complex number
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psi4.GeometryUnits.
name
()¶ Python Library Documentation: member descriptor Boost.Python.enum.name
name
-
psi4.GeometryUnits.
names
()¶ Python Library Documentation: dict object
class dict(object)
dict() -> new empty dictionarydict(mapping) -> new dictionary initialized from a mapping object’s(key, value) pairsdict(iterable) -> new dictionary initialized as if via:d = {}for k, v in iterable:d[k] = vdict(**kwargs) -> new dictionary initialized with the name=value pairsin the keyword argument list. For example: dict(one=1, two=2)Methods defined here:__cmp__(...)x.__cmp__(y) <==> cmp(x,y)__contains__(...)D.__contains__(k) -> True if D has a key k, else False__delitem__(...)x.__delitem__(y) <==> del x[y]__eq__(...)x.__eq__(y) <==> x==y__ge__(...)x.__ge__(y) <==> x>=y__getattribute__(...)x.__getattribute__(‘name’) <==> x.name__getitem__(...)x.__getitem__(y) <==> x[y]__gt__(...)x.__gt__(y) <==> x>y__init__(...)x.__init__(...) initializes x; see help(type(x)) for signature__iter__(...)x.__iter__() <==> iter(x)__le__(...)x.__le__(y) <==> x<=y__len__(...)x.__len__() <==> len(x)__lt__(...)x.__lt__(y) <==> x<y__ne__(...)x.__ne__(y) <==> x!=y__repr__(...)x.__repr__() <==> repr(x)__setitem__(...)x.__setitem__(i, y) <==> x[i]=y__sizeof__(...)D.__sizeof__() -> size of D in memory, in bytesclear(...)D.clear() -> None. Remove all items from D.copy(...)D.copy() -> a shallow copy of Dfromkeys(...)dict.fromkeys(S[,v]) -> New dict with keys from S and values equal to v.v defaults to None.get(...)D.get(k[,d]) -> D[k] if k in D, else d. d defaults to None.has_key(...)D.has_key(k) -> True if D has a key k, else Falseitems(...)D.items() -> list of D’s (key, value) pairs, as 2-tuplesiteritems(...)D.iteritems() -> an iterator over the (key, value) items of Diterkeys(...)D.iterkeys() -> an iterator over the keys of Ditervalues(...)D.itervalues() -> an iterator over the values of Dkeys(...)D.keys() -> list of D’s keyspop(...)D.pop(k[,d]) -> v, remove specified key and return the corresponding value.If key is not found, d is returned if given, otherwise KeyError is raisedpopitem(...)D.popitem() -> (k, v), remove and return some (key, value) pair as a2-tuple; but raise KeyError if D is empty.setdefault(...)D.setdefault(k[,d]) -> D.get(k,d), also set D[k]=d if k not in Dupdate(...)D.update([E, ]**F) -> None. Update D from dict/iterable E and F.If E present and has a .keys() method, does: for k in E: D[k] = E[k]If E present and lacks .keys() method, does: for (k, v) in E: D[k] = vIn either case, this is followed by: for k in F: D[k] = F[k]values(...)D.values() -> list of D’s valuesviewitems(...)D.viewitems() -> a set-like object providing a view on D’s itemsviewkeys(...)D.viewkeys() -> a set-like object providing a view on D’s keysviewvalues(...)D.viewvalues() -> an object providing a view on D’s values———————————————————————-Data and other attributes defined here:__hash__ = None__new__ = <built-in method __new__ of type object>T.__new__(S, ...) -> a new object with type S, a subtype of T
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psi4.GeometryUnits.
numerator
()¶ Python Library Documentation: getset descriptor __builtin__.int.numerator
numerator
the numerator of a rational number in lowest terms
-
psi4.GeometryUnits.
real
()¶ Python Library Documentation: getset descriptor __builtin__.int.real
real
the real part of a complex number
-
psi4.GeometryUnits.
values
()¶ Python Library Documentation: dict object
class dict(object)
dict() -> new empty dictionarydict(mapping) -> new dictionary initialized from a mapping object’s(key, value) pairsdict(iterable) -> new dictionary initialized as if via:d = {}for k, v in iterable:d[k] = vdict(**kwargs) -> new dictionary initialized with the name=value pairsin the keyword argument list. For example: dict(one=1, two=2)Methods defined here:__cmp__(...)x.__cmp__(y) <==> cmp(x,y)__contains__(...)D.__contains__(k) -> True if D has a key k, else False__delitem__(...)x.__delitem__(y) <==> del x[y]__eq__(...)x.__eq__(y) <==> x==y__ge__(...)x.__ge__(y) <==> x>=y__getattribute__(...)x.__getattribute__(‘name’) <==> x.name__getitem__(...)x.__getitem__(y) <==> x[y]__gt__(...)x.__gt__(y) <==> x>y__init__(...)x.__init__(...) initializes x; see help(type(x)) for signature__iter__(...)x.__iter__() <==> iter(x)__le__(...)x.__le__(y) <==> x<=y__len__(...)x.__len__() <==> len(x)__lt__(...)x.__lt__(y) <==> x<y__ne__(...)x.__ne__(y) <==> x!=y__repr__(...)x.__repr__() <==> repr(x)__setitem__(...)x.__setitem__(i, y) <==> x[i]=y__sizeof__(...)D.__sizeof__() -> size of D in memory, in bytesclear(...)D.clear() -> None. Remove all items from D.copy(...)D.copy() -> a shallow copy of Dfromkeys(...)dict.fromkeys(S[,v]) -> New dict with keys from S and values equal to v.v defaults to None.get(...)D.get(k[,d]) -> D[k] if k in D, else d. d defaults to None.has_key(...)D.has_key(k) -> True if D has a key k, else Falseitems(...)D.items() -> list of D’s (key, value) pairs, as 2-tuplesiteritems(...)D.iteritems() -> an iterator over the (key, value) items of Diterkeys(...)D.iterkeys() -> an iterator over the keys of Ditervalues(...)D.itervalues() -> an iterator over the values of Dkeys(...)D.keys() -> list of D’s keyspop(...)D.pop(k[,d]) -> v, remove specified key and return the corresponding value.If key is not found, d is returned if given, otherwise KeyError is raisedpopitem(...)D.popitem() -> (k, v), remove and return some (key, value) pair as a2-tuple; but raise KeyError if D is empty.setdefault(...)D.setdefault(k[,d]) -> D.get(k,d), also set D[k]=d if k not in Dupdate(...)D.update([E, ]**F) -> None. Update D from dict/iterable E and F.If E present and has a .keys() method, does: for k in E: D[k] = E[k]If E present and lacks .keys() method, does: for (k, v) in E: D[k] = vIn either case, this is followed by: for k in F: D[k] = F[k]values(...)D.values() -> list of D’s valuesviewitems(...)D.viewitems() -> a set-like object providing a view on D’s itemsviewkeys(...)D.viewkeys() -> a set-like object providing a view on D’s keysviewvalues(...)D.viewvalues() -> an object providing a view on D’s values———————————————————————-Data and other attributes defined here:__hash__ = None__new__ = <built-in method __new__ of type object>T.__new__(S, ...) -> a new object with type S, a subtype of T
HF¶
-
psi4.HF.
Ca
()¶ Python Library Documentation: method Ca
Ca(...) unbound psi4.HF method
Ca( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Ca(N3psi12WavefunctionE {lvalue})
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psi4.HF.
Ca_subset
()¶ Python Library Documentation: method Ca_subset
Ca_subset(...) unbound psi4.HF method
Ca_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Ca_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
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psi4.HF.
Cb
()¶ Python Library Documentation: method Cb
Cb(...) unbound psi4.HF method
Cb( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Cb(N3psi12WavefunctionE {lvalue})
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psi4.HF.
Cb_subset
()¶ Python Library Documentation: method Cb_subset
Cb_subset(...) unbound psi4.HF method
Cb_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Cb_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
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psi4.HF.
Da
()¶ Python Library Documentation: method Da
Da(...) unbound psi4.HF method
Da( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Da(N3psi12WavefunctionE {lvalue})
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psi4.HF.
Db
()¶ Python Library Documentation: method Db
Db(...) unbound psi4.HF method
Db( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Db(N3psi12WavefunctionE {lvalue})
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psi4.HF.
Fa
()¶ Python Library Documentation: method Fa
Fa(...) unbound psi4.HF method
Fa( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Fa(N3psi12WavefunctionE {lvalue})
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psi4.HF.
Fb
()¶ Python Library Documentation: method Fb
Fb(...) unbound psi4.HF method
Fb( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Fb(N3psi12WavefunctionE {lvalue})
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psi4.HF.
X
()¶ Python Library Documentation: method X
X(...) unbound psi4.HF method
X( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE X(N3psi12WavefunctionE {lvalue})
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psi4.HF.
add_postiteration_callback
()¶ Python Library Documentation: method add_postiteration_callback
add_postiteration_callback(...) unbound psi4.HF method
add_postiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :
docstring
C++ signature :
void add_postiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
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psi4.HF.
add_preiteration_callback
()¶ Python Library Documentation: method add_preiteration_callback
add_preiteration_callback(...) unbound psi4.HF method
add_preiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :
docstring
C++ signature :
void add_preiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
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psi4.HF.
alpha_orbital_space
()¶ Python Library Documentation: method alpha_orbital_space
alpha_orbital_space(...) unbound psi4.HF method
alpha_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :
docstring
C++ signature :
N3psi12OrbitalSpaceE alpha_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
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psi4.HF.
aotoso
()¶ Python Library Documentation: method aotoso
aotoso(...) unbound psi4.HF method
aotoso( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE aotoso(N3psi12WavefunctionE {lvalue})
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psi4.HF.
atomic_point_charges
()¶ Python Library Documentation: method atomic_point_charges
atomic_point_charges(...) unbound psi4.HF method
atomic_point_charges( (Wavefunction)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE atomic_point_charges(N3psi12WavefunctionE {lvalue})
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psi4.HF.
basisset
()¶ Python Library Documentation: method basisset
basisset(...) unbound psi4.HF method
basisset( (Wavefunction)arg1) -> BasisSet :
docstring
C++ signature :
N5boost10shared_ptrIN3psi8BasisSetEEE basisset(N3psi12WavefunctionE {lvalue})
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psi4.HF.
beta_orbital_space
()¶ Python Library Documentation: method beta_orbital_space
beta_orbital_space(...) unbound psi4.HF method
beta_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :
docstring
C++ signature :
N3psi12OrbitalSpaceE beta_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
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psi4.HF.
compute_energy
()¶ Python Library Documentation: method compute_energy
compute_energy(...) unbound psi4.HF method
compute_energy( (Wavefunction)arg1) -> float :
docstring
C++ signature :
d compute_energy(N3psi12WavefunctionE {lvalue})
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psi4.HF.
compute_gradient
()¶ Python Library Documentation: method compute_gradient
compute_gradient(...) unbound psi4.HF method
compute_gradient( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE compute_gradient(N3psi12WavefunctionE {lvalue})
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psi4.HF.
deep_copy
()¶ Python Library Documentation: method deep_copy
deep_copy(...) unbound psi4.HF method
deep_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
docstring
C++ signature :
void deep_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
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psi4.HF.
doccpi
()¶ Python Library Documentation: method doccpi
doccpi(...) unbound psi4.HF method
doccpi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE doccpi(N3psi12WavefunctionE {lvalue})
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psi4.HF.
energy
()¶ Python Library Documentation: method energy
energy(...) unbound psi4.HF method
energy( (Wavefunction)arg1) -> float :
docstring
C++ signature :
d energy(N3psi12WavefunctionE {lvalue})
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psi4.HF.
epsilon_a
()¶ Python Library Documentation: method epsilon_a
epsilon_a(...) unbound psi4.HF method
epsilon_a( (Wavefunction)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE epsilon_a(N3psi12WavefunctionE {lvalue})
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psi4.HF.
epsilon_a_subset
()¶ Python Library Documentation: method epsilon_a_subset
epsilon_a_subset(...) unbound psi4.HF method
epsilon_a_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE epsilon_a_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
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psi4.HF.
epsilon_b
()¶ Python Library Documentation: method epsilon_b
epsilon_b(...) unbound psi4.HF method
epsilon_b( (Wavefunction)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE epsilon_b(N3psi12WavefunctionE {lvalue})
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psi4.HF.
epsilon_b_subset
()¶ Python Library Documentation: method epsilon_b_subset
epsilon_b_subset(...) unbound psi4.HF method
epsilon_b_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE epsilon_b_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
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psi4.HF.
frequencies
()¶ Python Library Documentation: method frequencies
frequencies(...) unbound psi4.HF method
frequencies( (Wavefunction)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE frequencies(N3psi12WavefunctionE {lvalue})
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psi4.HF.
frzcpi
()¶ Python Library Documentation: method frzcpi
frzcpi(...) unbound psi4.HF method
frzcpi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE frzcpi(N3psi12WavefunctionE {lvalue})
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psi4.HF.
frzvpi
()¶ Python Library Documentation: method frzvpi
frzvpi(...) unbound psi4.HF method
frzvpi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE frzvpi(N3psi12WavefunctionE {lvalue})
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psi4.HF.
gradient
()¶ Python Library Documentation: method gradient
gradient(...) unbound psi4.HF method
gradient( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE gradient(N3psi12WavefunctionE {lvalue})
-
psi4.HF.
hessian
()¶ Python Library Documentation: method hessian
hessian(...) unbound psi4.HF method
hessian( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE hessian(N3psi12WavefunctionE {lvalue})
-
psi4.HF.
molecule
()¶ Python Library Documentation: method molecule
molecule(...) unbound psi4.HF method
molecule( (Wavefunction)arg1) -> Molecule :
docstring
C++ signature :
N5boost10shared_ptrIN3psi8MoleculeEEE molecule(N3psi12WavefunctionE {lvalue})
-
psi4.HF.
nalpha
()¶ Python Library Documentation: method nalpha
nalpha(...) unbound psi4.HF method
nalpha( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nalpha(N3psi12WavefunctionE {lvalue})nalpha( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nalpha(N3psi12WavefunctionE {lvalue})
-
psi4.HF.
nalphapi
()¶ Python Library Documentation: method nalphapi
nalphapi(...) unbound psi4.HF method
nalphapi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE nalphapi(N3psi12WavefunctionE {lvalue})
-
psi4.HF.
name
()¶ Python Library Documentation: method name
name(...) unbound psi4.HF method
name( (Wavefunction)arg1) -> str :
The level of theory this wavefunction corresponds to.
C++ signature :
Ss name(N3psi12WavefunctionE {lvalue})
-
psi4.HF.
nbeta
()¶ Python Library Documentation: method nbeta
nbeta(...) unbound psi4.HF method
nbeta( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nbeta(N3psi12WavefunctionE {lvalue})nbeta( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nbeta(N3psi12WavefunctionE {lvalue})
-
psi4.HF.
nbetapi
()¶ Python Library Documentation: method nbetapi
nbetapi(...) unbound psi4.HF method
nbetapi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE nbetapi(N3psi12WavefunctionE {lvalue})
-
psi4.HF.
nfrzc
()¶ Python Library Documentation: method nfrzc
nfrzc(...) unbound psi4.HF method
nfrzc( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nfrzc(N3psi12WavefunctionE {lvalue})
-
psi4.HF.
nirrep
()¶ Python Library Documentation: method nirrep
nirrep(...) unbound psi4.HF method
nirrep( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nirrep(N3psi12WavefunctionE {lvalue})
-
psi4.HF.
nmo
()¶ Python Library Documentation: method nmo
nmo(...) unbound psi4.HF method
nmo( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nmo(N3psi12WavefunctionE {lvalue})
-
psi4.HF.
nmopi
()¶ Python Library Documentation: method nmopi
nmopi(...) unbound psi4.HF method
nmopi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE nmopi(N3psi12WavefunctionE {lvalue})
-
psi4.HF.
normalmodes
()¶ Python Library Documentation: method normalmodes
normalmodes(...) unbound psi4.HF method
normalmodes( (Wavefunction)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE normalmodes(N3psi12WavefunctionE {lvalue})
-
psi4.HF.
nso
()¶ Python Library Documentation: method nso
nso(...) unbound psi4.HF method
nso( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nso(N3psi12WavefunctionE {lvalue})
-
psi4.HF.
nsopi
()¶ Python Library Documentation: method nsopi
nsopi(...) unbound psi4.HF method
nsopi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE nsopi(N3psi12WavefunctionE {lvalue})
-
psi4.HF.
occupation_a
()¶ Python Library Documentation: method occupation_a
occupation_a(...) unbound psi4.HF method
occupation_a( (HF)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE occupation_a(N3psi3scf2HFE {lvalue})
-
psi4.HF.
occupation_b
()¶ Python Library Documentation: method occupation_b
occupation_b(...) unbound psi4.HF method
occupation_b( (HF)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE occupation_b(N3psi3scf2HFE {lvalue})
-
psi4.HF.
reference_wavefunction
()¶ Python Library Documentation: method reference_wavefunction
reference_wavefunction(...) unbound psi4.HF method
reference_wavefunction( (Wavefunction)arg1) -> Wavefunction :
docstring
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE reference_wavefunction(N3psi12WavefunctionE {lvalue})
-
psi4.HF.
same_a_b_dens
()¶ Python Library Documentation: method same_a_b_dens
same_a_b_dens(...) unbound psi4.HF method
same_a_b_dens( (Wavefunction)arg1) -> bool :
docstring
C++ signature :
b same_a_b_dens(N3psi12WavefunctionE {lvalue})
-
psi4.HF.
same_a_b_orbs
()¶ Python Library Documentation: method same_a_b_orbs
same_a_b_orbs(...) unbound psi4.HF method
same_a_b_orbs( (Wavefunction)arg1) -> bool :
docstring
C++ signature :
b same_a_b_orbs(N3psi12WavefunctionE {lvalue})
-
psi4.HF.
semicanonicalize
()¶ Python Library Documentation: method semicanonicalize
semicanonicalize(...) unbound psi4.HF method
semicanonicalize( (HF)arg1) -> None :
docstring
C++ signature :
void semicanonicalize(N3psi3scf2HFE {lvalue})
-
psi4.HF.
set_frequencies
()¶ Python Library Documentation: method set_frequencies
set_frequencies(...) unbound psi4.HF method
set_frequencies( (Wavefunction)arg1, (Vector)arg2) -> None :
docstring
C++ signature :
void set_frequencies(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6VectorEEE {lvalue})
-
psi4.HF.
set_gradient
()¶ Python Library Documentation: method set_gradient
set_gradient(...) unbound psi4.HF method
set_gradient( (Wavefunction)arg1, (Matrix)arg2) -> None :
docstring
C++ signature :
void set_gradient(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
-
psi4.HF.
set_hessian
()¶ Python Library Documentation: method set_hessian
set_hessian(...) unbound psi4.HF method
set_hessian( (Wavefunction)arg1, (Matrix)arg2) -> None :
docstring
C++ signature :
void set_hessian(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
-
psi4.HF.
set_reference_wavefunction
()¶ Python Library Documentation: method set_reference_wavefunction
set_reference_wavefunction(...) unbound psi4.HF method
set_reference_wavefunction( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
docstring
C++ signature :
void set_reference_wavefunction(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.HF.
shallow_copy
()¶ Python Library Documentation: method shallow_copy
shallow_copy(...) unbound psi4.HF method
shallow_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
docstring
C++ signature :
void shallow_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.HF.
sobasisset
()¶ Python Library Documentation: method sobasisset
sobasisset(...) unbound psi4.HF method
sobasisset( (Wavefunction)arg1) -> SOBasisSet :
docstring
C++ signature :
N5boost10shared_ptrIN3psi10SOBasisSetEEE sobasisset(N3psi12WavefunctionE {lvalue})
-
psi4.HF.
soccpi
()¶ Python Library Documentation: method soccpi
soccpi(...) unbound psi4.HF method
soccpi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE soccpi(N3psi12WavefunctionE {lvalue})
IO¶
-
psi4.IO.
change_file_namespace
()¶ Python Library Documentation: built-in function change_file_namespace
change_file_namespace(...)
change_file_namespace( (int)arg1, (str)arg2, (str)arg3) -> None :
docstring
C++ signature :
void change_file_namespace(j,Ss,Ss)
-
psi4.IO.
close
()¶ Python Library Documentation: method close
close(...) unbound psi4.IO method
close( (IO)arg1, (int)arg2, (int)arg3) -> None :
docstring
C++ signature :
void close(N3psi4PSIOE {lvalue},j,i)
-
psi4.IO.
get_default_namespace
()¶ Python Library Documentation: built-in function get_default_namespace
get_default_namespace(...)
get_default_namespace() -> str :
docstring
C++ signature :
Ss get_default_namespace()
-
psi4.IO.
open
()¶ Python Library Documentation: method open
open(...) unbound psi4.IO method
open( (IO)arg1, (int)arg2, (int)arg3) -> None :
docstring
C++ signature :
void open(N3psi4PSIOE {lvalue},j,i)
-
psi4.IO.
open_check
()¶ Python Library Documentation: method open_check
open_check(...) unbound psi4.IO method
open_check( (IO)arg1, (int)arg2) -> int :
docstring
C++ signature :
i open_check(N3psi4PSIOE {lvalue},j)
-
psi4.IO.
rehash
()¶ Python Library Documentation: method rehash
rehash(...) unbound psi4.IO method
rehash( (IO)arg1, (int)arg2) -> None :
docstring
C++ signature :
void rehash(N3psi4PSIOE {lvalue},j)
-
psi4.IO.
set_default_namespace
()¶ Python Library Documentation: built-in function set_default_namespace
set_default_namespace(...)
set_default_namespace( (str)arg1) -> None :
docstring
C++ signature :
void set_default_namespace(Ss)
-
psi4.IO.
set_pid
()¶ Python Library Documentation: method set_pid
set_pid(...) unbound psi4.IO method
set_pid( (IO)arg1, (str)arg2) -> None :
docstring
C++ signature :
void set_pid(N3psi4PSIOE {lvalue},Ss)
Python Library Documentation: built-in function shared_object
shared_object(...)
shared_object() -> IO :
C++ signature :
N5boost10shared_ptrIN3psi4PSIOEEE shared_object()
-
psi4.IO.
state
()¶ Python Library Documentation: method state
state(...) unbound psi4.IO method
state( (IO)arg1) -> int :
docstring
C++ signature :
i state(N3psi4PSIOE {lvalue})
-
psi4.IO.
tocclean
()¶ Python Library Documentation: method tocclean
tocclean(...) unbound psi4.IO method
tocclean( (IO)arg1, (int)arg2, (str)arg3) -> None :
docstring
C++ signature :
void tocclean(N3psi4PSIOE {lvalue},j,PKc)
-
psi4.IO.
tocprint
()¶ Python Library Documentation: method tocprint
tocprint(...) unbound psi4.IO method
tocprint( (IO)arg1, (int)arg2) -> None :
docstring
C++ signature :
void tocprint(N3psi4PSIOE {lvalue},j)
-
psi4.IO.
tocwrite
()¶ Python Library Documentation: method tocwrite
tocwrite(...) unbound psi4.IO method
tocwrite( (IO)arg1, (int)arg2) -> None :
docstring
C++ signature :
void tocwrite(N3psi4PSIOE {lvalue},j)
IOManager¶
-
psi4.IOManager.
crashclean
()¶ Python Library Documentation: method crashclean
crashclean(...) unbound psi4.IOManager method
crashclean( (IOManager)arg1) -> None :
docstring
C++ signature :
void crashclean(N3psi11PSIOManagerE {lvalue})
-
psi4.IOManager.
get_default_path
()¶ Python Library Documentation: method get_default_path
get_default_path(...) unbound psi4.IOManager method
get_default_path( (IOManager)arg1) -> str :
docstring
C++ signature :
Ss get_default_path(N3psi11PSIOManagerE {lvalue})
-
psi4.IOManager.
get_file_path
()¶ Python Library Documentation: method get_file_path
get_file_path(...) unbound psi4.IOManager method
get_file_path( (IOManager)arg1, (int)arg2) -> str :
docstring
C++ signature :
Ss get_file_path(N3psi11PSIOManagerE {lvalue},i)
-
psi4.IOManager.
mark_file_for_retention
()¶ Python Library Documentation: method mark_file_for_retention
mark_file_for_retention(...) unbound psi4.IOManager method
mark_file_for_retention( (IOManager)arg1, (str)arg2, (bool)arg3) -> None :
docstring
C++ signature :
void mark_file_for_retention(N3psi11PSIOManagerE {lvalue},Ss,b)
-
psi4.IOManager.
print_out
()¶ Python Library Documentation: method print_out
print_out(...) unbound psi4.IOManager method
print_out( (IOManager)arg1) -> None :
docstring
C++ signature :
void print_out(N3psi11PSIOManagerE {lvalue})
-
psi4.IOManager.
psiclean
()¶ Python Library Documentation: method psiclean
psiclean(...) unbound psi4.IOManager method
psiclean( (IOManager)arg1) -> None :
docstring
C++ signature :
void psiclean(N3psi11PSIOManagerE {lvalue})
-
psi4.IOManager.
set_default_path
()¶ Python Library Documentation: method set_default_path
set_default_path(...) unbound psi4.IOManager method
set_default_path( (IOManager)arg1, (str)arg2) -> None :
docstring
C++ signature :
void set_default_path(N3psi11PSIOManagerE {lvalue},Ss)
-
psi4.IOManager.
set_specific_path
()¶ Python Library Documentation: method set_specific_path
set_specific_path(...) unbound psi4.IOManager method
set_specific_path( (IOManager)arg1, (int)arg2, (str)arg3) -> None :
docstring
C++ signature :
void set_specific_path(N3psi11PSIOManagerE {lvalue},i,Ss)
-
psi4.IOManager.
set_specific_retention
()¶ Python Library Documentation: method set_specific_retention
set_specific_retention(...) unbound psi4.IOManager method
set_specific_retention( (IOManager)arg1, (int)arg2, (bool)arg3) -> None :
docstring
C++ signature :
void set_specific_retention(N3psi11PSIOManagerE {lvalue},i,b)
Python Library Documentation: built-in function shared_object
shared_object(...)
shared_object() -> IOManager :
docstring
C++ signature :
N5boost10shared_ptrIN3psi11PSIOManagerEEE shared_object()
-
psi4.IOManager.
write_scratch_file
()¶ Python Library Documentation: method write_scratch_file
write_scratch_file(...) unbound psi4.IOManager method
write_scratch_file( (IOManager)arg1, (str)arg2, (str)arg3) -> None :
docstring
C++ signature :
void write_scratch_file(N3psi11PSIOManagerE {lvalue},Ss,Ss)
IntVector¶
-
psi4.IntVector.
dim
()¶ Python Library Documentation: method dim
dim(...) unbound psi4.IntVector method
dim( (IntVector)arg1, (int)arg2) -> int :
docstring
C++ signature :
i dim(N3psi9IntVectorE {lvalue},i)
-
psi4.IntVector.
get
()¶ Python Library Documentation: method get
get(...) unbound psi4.IntVector method
get( (IntVector)arg1, (int)arg2, (int)arg3) -> int :
docstring
C++ signature :
i get(N3psi9IntVectorE {lvalue},i,i)
-
psi4.IntVector.
nirrep
()¶ Python Library Documentation: method nirrep
nirrep(...) unbound psi4.IntVector method
nirrep( (IntVector)arg1) -> int :
docstring
C++ signature :
i nirrep(N3psi9IntVectorE {lvalue})
-
psi4.IntVector.
print_out
()¶ Python Library Documentation: method print_out
print_out(...) unbound psi4.IntVector method
print_out( (IntVector)arg1) -> None :
docstring
C++ signature :
void print_out(N3psi9IntVectorE {lvalue})
-
psi4.IntVector.
set
()¶ Python Library Documentation: method set
set(...) unbound psi4.IntVector method
set( (IntVector)arg1, (int)arg2, (int)arg3, (int)arg4) -> None :
docstring
C++ signature :
void set(N3psi9IntVectorE {lvalue},i,i,i)
IntegralFactory¶
-
psi4.IntegralFactory.
ao_angular_momentum
()¶ Python Library Documentation: method ao_angular_momentum
ao_angular_momentum(...) unbound psi4.IntegralFactory method
ao_angular_momentum( (IntegralFactory)arg1 [, (int)arg2]) -> OneBodyAOInt :
docstring
C++ signature :
PN3psi12OneBodyAOIntE ao_angular_momentum(N3psi15IntegralFactoryE {lvalue} [,i])
-
psi4.IntegralFactory.
ao_dipole
()¶ Python Library Documentation: method ao_dipole
ao_dipole(...) unbound psi4.IntegralFactory method
ao_dipole( (IntegralFactory)arg1 [, (int)arg2]) -> OneBodyAOInt :
docstring
C++ signature :
PN3psi12OneBodyAOIntE ao_dipole(N3psi15IntegralFactoryE {lvalue} [,i])
-
psi4.IntegralFactory.
ao_kinetic
()¶ Python Library Documentation: method ao_kinetic
ao_kinetic(...) unbound psi4.IntegralFactory method
ao_kinetic( (IntegralFactory)arg1 [, (int)arg2]) -> OneBodyAOInt :
docstring
C++ signature :
PN3psi12OneBodyAOIntE ao_kinetic(N3psi15IntegralFactoryE {lvalue} [,i])
-
psi4.IntegralFactory.
ao_multipoles
()¶ Python Library Documentation: method ao_multipoles
ao_multipoles(...) unbound psi4.IntegralFactory method
ao_multipoles( (IntegralFactory)arg1, (int)arg2) -> OneBodyAOInt :
docstring
C++ signature :
PN3psi12OneBodyAOIntE ao_multipoles(N3psi15IntegralFactoryE {lvalue},i)
-
psi4.IntegralFactory.
ao_nabla
()¶ Python Library Documentation: method ao_nabla
ao_nabla(...) unbound psi4.IntegralFactory method
ao_nabla( (IntegralFactory)arg1 [, (int)arg2]) -> OneBodyAOInt :
docstring
C++ signature :
PN3psi12OneBodyAOIntE ao_nabla(N3psi15IntegralFactoryE {lvalue} [,i])
-
psi4.IntegralFactory.
ao_overlap
()¶ Python Library Documentation: method ao_overlap
ao_overlap(...) unbound psi4.IntegralFactory method
ao_overlap( (IntegralFactory)arg1 [, (int)arg2]) -> OneBodyAOInt :
docstring
C++ signature :
PN3psi12OneBodyAOIntE ao_overlap(N3psi15IntegralFactoryE {lvalue} [,i])
-
psi4.IntegralFactory.
ao_potential
()¶ Python Library Documentation: method ao_potential
ao_potential(...) unbound psi4.IntegralFactory method
ao_potential( (IntegralFactory)arg1 [, (int)arg2]) -> OneBodyAOInt :
docstring
C++ signature :
PN3psi12OneBodyAOIntE ao_potential(N3psi15IntegralFactoryE {lvalue} [,i])
-
psi4.IntegralFactory.
ao_pseudospectral
()¶ Python Library Documentation: method ao_pseudospectral
ao_pseudospectral(...) unbound psi4.IntegralFactory method
ao_pseudospectral( (IntegralFactory)arg1 [, (int)arg2]) -> OneBodyAOInt :
docstring
C++ signature :
PN3psi12OneBodyAOIntE ao_pseudospectral(N3psi15IntegralFactoryE {lvalue} [,i])
-
psi4.IntegralFactory.
ao_quadrupole
()¶ Python Library Documentation: method ao_quadrupole
ao_quadrupole(...) unbound psi4.IntegralFactory method
ao_quadrupole( (IntegralFactory)arg1) -> OneBodyAOInt :
docstring
C++ signature :
PN3psi12OneBodyAOIntE ao_quadrupole(N3psi15IntegralFactoryE {lvalue})
-
psi4.IntegralFactory.
ao_traceless_quadrupole
()¶ Python Library Documentation: method ao_traceless_quadrupole
ao_traceless_quadrupole(...) unbound psi4.IntegralFactory method
ao_traceless_quadrupole( (IntegralFactory)arg1) -> OneBodyAOInt :
docstring
C++ signature :
PN3psi12OneBodyAOIntE ao_traceless_quadrupole(N3psi15IntegralFactoryE {lvalue})
-
psi4.IntegralFactory.
electric_field
()¶ Python Library Documentation: method electric_field
electric_field(...) unbound psi4.IntegralFactory method
electric_field( (IntegralFactory)arg1) -> OneBodyAOInt :
docstring
C++ signature :
PN3psi12OneBodyAOIntE electric_field(N3psi15IntegralFactoryE {lvalue})
-
psi4.IntegralFactory.
electrostatic
()¶ Python Library Documentation: method electrostatic
electrostatic(...) unbound psi4.IntegralFactory method
electrostatic( (IntegralFactory)arg1) -> OneBodyAOInt :
docstring
C++ signature :
PN3psi12OneBodyAOIntE electrostatic(N3psi15IntegralFactoryE {lvalue})
-
psi4.IntegralFactory.
erf_complement_eri
()¶ Python Library Documentation: method erf_complement_eri
erf_complement_eri(...) unbound psi4.IntegralFactory method
erf_complement_eri( (IntegralFactory)arg1, (float)arg2 [, (int)arg3 [, (bool)arg4]]) -> TwoBodyAOInt :
docstring
C++ signature :
PN3psi12TwoBodyAOIntE erf_complement_eri(N3psi15IntegralFactoryE {lvalue},d [,i [,b]])
-
psi4.IntegralFactory.
erf_eri
()¶ Python Library Documentation: method erf_eri
erf_eri(...) unbound psi4.IntegralFactory method
erf_eri( (IntegralFactory)arg1, (float)arg2 [, (int)arg3 [, (bool)arg4]]) -> TwoBodyAOInt :
docstring
C++ signature :
PN3psi12TwoBodyAOIntE erf_eri(N3psi15IntegralFactoryE {lvalue},d [,i [,b]])
-
psi4.IntegralFactory.
eri
()¶ Python Library Documentation: method eri
eri(...) unbound psi4.IntegralFactory method
eri( (IntegralFactory)arg1 [, (int)arg2 [, (bool)arg3]]) -> TwoBodyAOInt :
docstring
C++ signature :
PN3psi12TwoBodyAOIntE eri(N3psi15IntegralFactoryE {lvalue} [,i [,b]])
-
psi4.IntegralFactory.
f12
()¶ Python Library Documentation: method f12
f12(...) unbound psi4.IntegralFactory method
f12( (IntegralFactory)arg1, (CorrelationFactor)arg2 [, (int)arg3 [, (bool)arg4]]) -> TwoBodyAOInt :
docstring
C++ signature :
PN3psi12TwoBodyAOIntE f12(N3psi15IntegralFactoryE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE [,i [,b]])
-
psi4.IntegralFactory.
f12_double_commutator
()¶ Python Library Documentation: method f12_double_commutator
f12_double_commutator(...) unbound psi4.IntegralFactory method
f12_double_commutator( (IntegralFactory)arg1, (CorrelationFactor)arg2 [, (int)arg3 [, (bool)arg4]]) -> TwoBodyAOInt :
docstring
C++ signature :
PN3psi12TwoBodyAOIntE f12_double_commutator(N3psi15IntegralFactoryE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE [,i [,b]])
-
psi4.IntegralFactory.
f12_squared
()¶ Python Library Documentation: method f12_squared
f12_squared(...) unbound psi4.IntegralFactory method
f12_squared( (IntegralFactory)arg1, (CorrelationFactor)arg2 [, (int)arg3 [, (bool)arg4]]) -> TwoBodyAOInt :
docstring
C++ signature :
PN3psi12TwoBodyAOIntE f12_squared(N3psi15IntegralFactoryE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE [,i [,b]])
-
psi4.IntegralFactory.
f12g12
()¶ Python Library Documentation: method f12g12
f12g12(...) unbound psi4.IntegralFactory method
f12g12( (IntegralFactory)arg1, (CorrelationFactor)arg2 [, (int)arg3 [, (bool)arg4]]) -> TwoBodyAOInt :
docstring
C++ signature :
PN3psi12TwoBodyAOIntE f12g12(N3psi15IntegralFactoryE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE [,i [,b]])
-
psi4.IntegralFactory.
overlap_3c
()¶ Python Library Documentation: method overlap_3c
overlap_3c(...) unbound psi4.IntegralFactory method
overlap_3c( (IntegralFactory)arg1) -> ThreeCenterOverlapInt :
docstring
C++ signature :
PN3psi21ThreeCenterOverlapIntE overlap_3c(N3psi15IntegralFactoryE {lvalue})
-
psi4.IntegralFactory.
shells_iterator
()¶ Python Library Documentation: method shells_iterator
shells_iterator(...) unbound psi4.IntegralFactory method
shells_iterator( (IntegralFactory)arg1) -> AOShellCombinationsIterator :
docstring
C++ signature :
PN3psi27AOShellCombinationsIteratorE shells_iterator(N3psi15IntegralFactoryE {lvalue})
-
psi4.IntegralFactory.
so_multipoles
()¶ Python Library Documentation: method so_multipoles
so_multipoles(...) unbound psi4.IntegralFactory method
so_multipoles( (IntegralFactory)arg1, (int)arg2) -> object :
docstring
C++ signature :
PN3psi12OneBodySOIntE so_multipoles(N3psi15IntegralFactoryE {lvalue},i)
-
psi4.IntegralFactory.
so_overlap
()¶ Python Library Documentation: method so_overlap
so_overlap(...) unbound psi4.IntegralFactory method
so_overlap( (IntegralFactory)arg1 [, (int)arg2]) -> object :
docstring
C++ signature :
PN3psi12OneBodySOIntE so_overlap(N3psi15IntegralFactoryE {lvalue} [,i])
JK¶
-
psi4.JK.
C_left
()¶ Python Library Documentation: method C_left
C_left(...) unbound psi4.JK method
C_left( (JK)arg1) -> matrix_vector :
C++ signature :
St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE {lvalue} C_left(N3psi2JKE {lvalue})
-
psi4.JK.
C_right
()¶ Python Library Documentation: method C_right
C_right(...) unbound psi4.JK method
C_right( (JK)arg1) -> matrix_vector :
C++ signature :
St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE {lvalue} C_right(N3psi2JKE {lvalue})
-
psi4.JK.
D
()¶ Python Library Documentation: method D
D(...) unbound psi4.JK method
D( (JK)arg1) -> matrix_vector :
C++ signature :
St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE D(N3psi2JKE {lvalue})
-
psi4.JK.
J
()¶ Python Library Documentation: method J
J(...) unbound psi4.JK method
J( (JK)arg1) -> matrix_vector :
C++ signature :
St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE J(N3psi2JKE {lvalue})
-
psi4.JK.
K
()¶ Python Library Documentation: method K
K(...) unbound psi4.JK method
K( (JK)arg1) -> matrix_vector :
C++ signature :
St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE K(N3psi2JKE {lvalue})
-
psi4.JK.
build_JK
()¶ Python Library Documentation: built-in function build_JK
build_JK(...)
build_JK( (BasisSet)arg1) -> JK :
docstring
C++ signature :
N5boost10shared_ptrIN3psi2JKEEE build_JK(N5boost10shared_ptrIN3psi8BasisSetEEE)
-
psi4.JK.
compute
()¶ Python Library Documentation: method compute
compute(...) unbound psi4.JK method
compute( (JK)arg1) -> None :
C++ signature :
void compute(N3psi2JKE {lvalue})
-
psi4.JK.
finalize
()¶ Python Library Documentation: method finalize
finalize(...) unbound psi4.JK method
finalize( (JK)arg1) -> None :
C++ signature :
void finalize(N3psi2JKE {lvalue})
-
psi4.JK.
initialize
()¶ Python Library Documentation: method initialize
initialize(...) unbound psi4.JK method
initialize( (JK)arg1) -> None :
C++ signature :
void initialize(N3psi2JKE {lvalue})
-
psi4.JK.
print_header
()¶ Python Library Documentation: method print_header
print_header(...) unbound psi4.JK method
print_header( (JK)arg1) -> None :
docstring
C++ signature :
void print_header(N3psi2JKE {lvalue})
-
psi4.JK.
wK
()¶ Python Library Documentation: method wK
wK(...) unbound psi4.JK method
wK( (JK)arg1) -> matrix_vector :
C++ signature :
St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE wK(N3psi2JKE {lvalue})
KineticInt¶
-
psi4.KineticInt.
basis
()¶ Python Library Documentation: property
The basis set on center one
-
psi4.KineticInt.
basis1
()¶ Python Library Documentation: property
The basis set on center one
-
psi4.KineticInt.
basis2
()¶ Python Library Documentation: property
The basis set on center two
-
psi4.KineticInt.
compute_shell
()¶ Python Library Documentation: method compute_shell
compute_shell(...) unbound psi4.KineticInt method
compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :
docstring
C++ signature :
void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
-
psi4.KineticInt.
origin
()¶ Python Library Documentation: property
The origin about which the one body ints are being computed.
-
psi4.KineticInt.
py_buffer
()¶ Python Library Documentation: property
docstring
-
psi4.KineticInt.
py_buffer_object
()¶ Python Library Documentation: property
docstring
-
psi4.KineticInt.
set_enable_pybuffer
()¶ Python Library Documentation: method set_enable_pybuffer
set_enable_pybuffer(...) unbound psi4.KineticInt method
set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :
docstring
C++ signature :
void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)
LaplaceDenominator¶
-
psi4.LaplaceDenominator.
denominator_occ
()¶ Python Library Documentation: method denominator_occ
denominator_occ(...) unbound psi4.LaplaceDenominator method
denominator_occ( (LaplaceDenominator)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE denominator_occ(N3psi18LaplaceDenominatorE {lvalue})
-
psi4.LaplaceDenominator.
denominator_vir
()¶ Python Library Documentation: method denominator_vir
denominator_vir(...) unbound psi4.LaplaceDenominator method
denominator_vir( (LaplaceDenominator)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE denominator_vir(N3psi18LaplaceDenominatorE {lvalue})
LibParallelHelper¶
-
psi4.LibParallelHelper.
AddTask
()¶ Python Library Documentation: method AddTask
AddTask(...) unbound psi4.LibParallelHelper method
AddTask( (LibParallelHelper)arg1, (str)arg2, (int)arg3) -> None :
C++ signature :
void AddTask(N3psi11LibParallel17LibParallelHelperE {lvalue},N5boost6python3strE {lvalue},i)
-
psi4.LibParallelHelper.
Begin
()¶ Python Library Documentation: method Begin
Begin(...) unbound psi4.LibParallelHelper method
Begin( (LibParallelHelper)arg1) -> str :
C++ signature :
N5boost6python3strE Begin(N3psi11LibParallel17LibParallelHelperE {lvalue})
-
psi4.LibParallelHelper.
Done
()¶ Python Library Documentation: method Done
Done(...) unbound psi4.LibParallelHelper method
Done( (LibParallelHelper)arg1) -> bool :
C++ signature :
b Done(N3psi11LibParallel17LibParallelHelperE {lvalue})
-
psi4.LibParallelHelper.
MakeJob
()¶ Python Library Documentation: method MakeJob
MakeJob(...) unbound psi4.LibParallelHelper method
MakeJob( (LibParallelHelper)arg1) -> None :
C++ signature :
void MakeJob(N3psi11LibParallel17LibParallelHelperE {lvalue})
-
psi4.LibParallelHelper.
Next
()¶ Python Library Documentation: method Next
Next(...) unbound psi4.LibParallelHelper method
Next( (LibParallelHelper)arg1) -> str :
C++ signature :
N5boost6python3strE Next(N3psi11LibParallel17LibParallelHelperE {lvalue})
-
psi4.LibParallelHelper.
Synch
()¶ Python Library Documentation: method Synch
Synch(...) unbound psi4.LibParallelHelper method
Synch( (LibParallelHelper)arg1, (list)arg2, (int)arg3) -> list :
C++ signature :
N5boost6python4listE Synch(N3psi11LibParallel17LibParallelHelperE {lvalue},N5boost6python4listE {lvalue},i)
Localizer¶
-
psi4.Localizer.
L
()¶ Python Library Documentation: property
Localized orbital coefficients
-
psi4.Localizer.
U
()¶ Python Library Documentation: property
Orbital rotation matrix
-
psi4.Localizer.
build
()¶ Python Library Documentation: built-in function build
build(...)
build( (str)arg1, (BasisSet)arg2, (Matrix)arg3) -> Localizer :
docstring
C++ signature :
N5boost10shared_ptrIN3psi9LocalizerEEE build(Ss,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
-
psi4.Localizer.
converged
()¶ Python Library Documentation: property
Did the localization procedure converge?
-
psi4.Localizer.
localize
()¶ Python Library Documentation: method localize
localize(...) unbound psi4.Localizer method
localize( (Localizer)arg1) -> None :
Perform the localization procedure
C++ signature :
void localize(N3psi9LocalizerE {lvalue})
Matrix¶
-
psi4.Matrix.
accumulate_product
()¶ Python Library Documentation: method accumulate_product
accumulate_product(...) unbound psi4.Matrix method
accumulate_product( (Matrix)arg1, (Matrix)arg2, (Matrix)arg3) -> None :
docstring
C++ signature :
void accumulate_product(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
-
psi4.Matrix.
add
()¶ Python Library Documentation: method add
add(...) unbound psi4.Matrix method
add( (Matrix)arg1, (Matrix)arg2) -> None :
docstring
C++ signature :
void add(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE)
-
psi4.Matrix.
add_and_orthogonalize_row
()¶ Python Library Documentation: method add_and_orthogonalize_row
add_and_orthogonalize_row(...) unbound psi4.Matrix method
add_and_orthogonalize_row( (Matrix)arg1, (Vector)arg2) -> bool :
docstring
C++ signature :
b add_and_orthogonalize_row(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi6VectorEEE)
-
psi4.Matrix.
array_interfaces
()¶ Python Library Documentation: method array_interfaces
array_interfaces(...) unbound psi4.Matrix method
array_interfaces( (Matrix)arg1) -> list :
docstring
C++ signature :
N5boost6python4listE array_interfaces(N5boost10shared_ptrIN3psi6MatrixEEE)
-
psi4.Matrix.
back_transform
()¶ Python Library Documentation: method back_transform
back_transform(...) unbound psi4.Matrix method
back_transform( (Matrix)arg1, (Matrix)arg2, (Matrix)arg3) -> None :
docstring
C++ signature :
void back_transform(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
-
psi4.Matrix.
canonical_orthogonalization
()¶ Python Library Documentation: method canonical_orthogonalization
canonical_orthogonalization(...) unbound psi4.Matrix method
canonical_orthogonalization( (Matrix)arg1, (float)arg2 [, (Matrix)arg3]) -> Matrix :
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE canonical_orthogonalization(N3psi6MatrixE {lvalue},d [,N5boost10shared_ptrIN3psi6MatrixEEE])
-
psi4.Matrix.
cholesky_factorize
()¶ Python Library Documentation: method cholesky_factorize
cholesky_factorize(...) unbound psi4.Matrix method
cholesky_factorize( (Matrix)arg1) -> None :
docstring
C++ signature :
void cholesky_factorize(N3psi6MatrixE {lvalue})
-
psi4.Matrix.
clone
()¶ Python Library Documentation: method clone
clone(...) unbound psi4.Matrix method
clone( (Matrix)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE clone(N3psi6MatrixE {lvalue})
-
psi4.Matrix.
coldim
()¶ Python Library Documentation: method coldim
coldim(...) unbound psi4.Matrix method
coldim( (Matrix)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE coldim(N3psi6MatrixE {lvalue})
-
psi4.Matrix.
cols
()¶ Python Library Documentation: method cols
cols(...) unbound psi4.Matrix method
cols( (Matrix)arg1, (int)arg2) -> int :
docstring
C++ signature :
i cols(N3psi6MatrixE {lvalue},i)
-
psi4.Matrix.
copy_lower_to_upper
()¶ Python Library Documentation: method copy_lower_to_upper
copy_lower_to_upper(...) unbound psi4.Matrix method
copy_lower_to_upper( (Matrix)arg1) -> None :
docstring
C++ signature :
void copy_lower_to_upper(N3psi6MatrixE {lvalue})
-
psi4.Matrix.
copy_upper_to_lower
()¶ Python Library Documentation: method copy_upper_to_lower
copy_upper_to_lower(...) unbound psi4.Matrix method
copy_upper_to_lower( (Matrix)arg1) -> None :
docstring
C++ signature :
void copy_upper_to_lower(N3psi6MatrixE {lvalue})
-
psi4.Matrix.
diagonalize
()¶ Python Library Documentation: method diagonalize
diagonalize(...) unbound psi4.Matrix method
diagonalize( (Matrix)arg1, (Matrix)arg2, (Vector)arg3, (DiagonalizeOrder)arg4) -> None :
docstring
C++ signature :
void diagonalize(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue},N5boost10shared_ptrIN3psi6VectorEEE {lvalue},N3psi17diagonalize_orderE)
-
psi4.Matrix.
doublet
()¶ Python Library Documentation: method doublet
doublet(...) unbound psi4.Matrix method
doublet( (Matrix)arg1, (Matrix)arg2, (bool)arg3, (bool)arg4) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE doublet(N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,b,b)
-
psi4.Matrix.
from_array
()¶ Python Library Documentation: method array_to_matrix in module p4util.numpy_helper
array_to_matrix(self, arr, name=’New Matrix’, dim1=None, dim2=None) method of Boost.Python.class instance
Converts a numpy array or list of numpy arrays into a Psi4 Matrix (irreped if list).
Parameters
arr : array or list of arrays
Numpy array or list of arrays to use as the data for a new psi4.Matrixname : str
Name to give the new psi4.Matrixdim1 : list, tuple, or psi4.Dimension (optional)
If a single dense numpy array is given, a dimension can be supplied to
apply irreps to this array. Note that this discards all extra information
given in the matrix besides the diagonal blocks determined by the passed
dimension.
dim2 :
Same as dim1 only if using a Psi4.Dimension object.Returns
ret : psi4.Vector or psi4.Matrix
Returns the given Psi4 objectNotes
This is a generalized function to convert a NumPy array to
Examples
>>> data = np.random.rand(20)
>>> vector = array_to_matrix(data)
>>> irrep_data = [np.random.rand(2, 2), np.empty(shape=(0,3)), np.random.rand(4, 4)]
>>> matrix = array_to_matrix(irrep_data)
>>> print matrix.rowspi().to_tuple()
>>> (2, 0, 4)
-
psi4.Matrix.
gemm
()¶ Python Library Documentation: method gemm
gemm(...) unbound psi4.Matrix method
gemm( (Matrix)arg1, (bool)arg2, (bool)arg3, (float)arg4, (Matrix)arg5, (Matrix)arg6, (float)arg7) -> None :
docstring
C++ signature :
void gemm(N3psi6MatrixE {lvalue},b,b,d,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,d)
-
psi4.Matrix.
get
()¶ Python Library Documentation: method get
get(...) unbound psi4.Matrix method
get( (Matrix)arg1, (int)arg2, (int)arg3 [, (int)arg4]) -> float :
docstring
C++ signature :
d get(N3psi6MatrixE {lvalue},i,i [,i])
-
psi4.Matrix.
identity
()¶ Python Library Documentation: method identity
identity(...) unbound psi4.Matrix method
identity( (Matrix)arg1) -> None :
docstring
C++ signature :
void identity(N3psi6MatrixE {lvalue})
-
psi4.Matrix.
invert
()¶ Python Library Documentation: method invert
invert(...) unbound psi4.Matrix method
invert( (Matrix)arg1) -> None :
docstring
C++ signature :
void invert(N3psi6MatrixE {lvalue})
-
psi4.Matrix.
load
()¶ Python Library Documentation: method load
load(...) unbound psi4.Matrix method
load( (Matrix)arg1, (str)arg2) -> None :
docstring
C++ signature :
void load(N3psi6MatrixE {lvalue},Ss)
-
psi4.Matrix.
load_mpqc
()¶ Python Library Documentation: method load_mpqc
load_mpqc(...) unbound psi4.Matrix method
load_mpqc( (Matrix)arg1, (str)arg2) -> None :
docstring
C++ signature :
void load_mpqc(N3psi6MatrixE {lvalue},Ss)
-
psi4.Matrix.
name
()¶ Python Library Documentation: method name
name(...) unbound psi4.Matrix method
name( (Matrix)arg1) -> str :
docstring
C++ signature :
Ss name(N3psi6MatrixE {lvalue})
-
psi4.Matrix.
nirrep
()¶ Python Library Documentation: method nirrep
nirrep(...) unbound psi4.Matrix method
nirrep( (Matrix)arg1) -> int :
docstring
C++ signature :
i nirrep(N3psi6MatrixE {lvalue})
-
psi4.Matrix.
np
()¶ Python Library Documentation: property
-
psi4.Matrix.
partial_cholesky_factorize
()¶ Python Library Documentation: method partial_cholesky_factorize
partial_cholesky_factorize(...) unbound psi4.Matrix method
partial_cholesky_factorize( (Matrix)arg1, (float)arg2, (bool)arg3) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE partial_cholesky_factorize(N3psi6MatrixE {lvalue},d,b)
-
psi4.Matrix.
power
()¶ Python Library Documentation: method power
power(...) unbound psi4.Matrix method
power( (Matrix)arg1, (float)arg2, (float)arg3) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE power(N3psi6MatrixE {lvalue},d,d)
-
psi4.Matrix.
print_out
()¶ Python Library Documentation: method print_out
print_out(...) unbound psi4.Matrix method
print_out( (Matrix)arg1) -> None :
docstring
C++ signature :
void print_out(N3psi6MatrixE {lvalue})
-
psi4.Matrix.
project_out
()¶ Python Library Documentation: method project_out
project_out(...) unbound psi4.Matrix method
project_out( (Matrix)arg1, (Matrix)arg2) -> None :
docstring
C++ signature :
void project_out(N3psi6MatrixE {lvalue},N3psi6MatrixE {lvalue})
-
psi4.Matrix.
remove_symmetry
()¶ Python Library Documentation: method remove_symmetry
remove_symmetry(...) unbound psi4.Matrix method
remove_symmetry( (Matrix)arg1, (Matrix)arg2, (Matrix)arg3) -> None :
docstring
C++ signature :
void remove_symmetry(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
-
psi4.Matrix.
rms
()¶ Python Library Documentation: method rms
rms(...) unbound psi4.Matrix method
rms( (Matrix)arg1) -> float :
docstring
C++ signature :
d rms(N3psi6MatrixE {lvalue})
-
psi4.Matrix.
rowdim
()¶ Python Library Documentation: method rowdim
rowdim(...) unbound psi4.Matrix method
rowdim( (Matrix)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE rowdim(N3psi6MatrixE {lvalue})
-
psi4.Matrix.
rows
()¶ Python Library Documentation: method rows
rows(...) unbound psi4.Matrix method
rows( (Matrix)arg1, (int)arg2) -> int :
docstring
C++ signature :
i rows(N3psi6MatrixE {lvalue},i)
-
psi4.Matrix.
save
()¶ Python Library Documentation: method save
save(...) unbound psi4.Matrix method
save( (Matrix)arg1, (str)arg2, (bool)arg3, (bool)arg4, (bool)arg5) -> None :
docstring
C++ signature :
void save(N3psi6MatrixE {lvalue},Ss,b,b,b)
-
psi4.Matrix.
scale
()¶ Python Library Documentation: method scale
scale(...) unbound psi4.Matrix method
scale( (Matrix)arg1, (float)arg2) -> None :
docstring
C++ signature :
void scale(N3psi6MatrixE {lvalue},d)
-
psi4.Matrix.
scale_column
()¶ Python Library Documentation: method scale_column
scale_column(...) unbound psi4.Matrix method
scale_column( (Matrix)arg1, (int)arg2, (int)arg3, (float)arg4) -> None :
docstring
C++ signature :
void scale_column(N3psi6MatrixE {lvalue},i,i,d)
-
psi4.Matrix.
scale_row
()¶ Python Library Documentation: method scale_row
scale_row(...) unbound psi4.Matrix method
scale_row( (Matrix)arg1, (int)arg2, (int)arg3, (float)arg4) -> None :
docstring
C++ signature :
void scale_row(N3psi6MatrixE {lvalue},i,i,d)
-
psi4.Matrix.
schmidt
()¶ Python Library Documentation: method schmidt
schmidt(...) unbound psi4.Matrix method
schmidt( (Matrix)arg1) -> None :
C++ signature :
void schmidt(N3psi6MatrixE {lvalue})
-
psi4.Matrix.
set
()¶ Python Library Documentation: method set
set(...) unbound psi4.Matrix method
set( (Matrix)arg1, (int)arg2, (int)arg3, (float)arg4) -> None :
docstring
C++ signature :
void set(N3psi6MatrixE {lvalue},i,i,d)set( (Matrix)arg1, (int)arg2, (int)arg3, (int)arg4, (float)arg5) -> None :
docstring
C++ signature :
void set(N3psi6MatrixE {lvalue},i,i,i,d)set( (Matrix)arg1, (list)arg2) -> None :
docstring
C++ signature :
void set(N3psi6MatrixE {lvalue},N5boost6python4listE)
-
psi4.Matrix.
set_name
()¶ Python Library Documentation: method set_name
set_name(...) unbound psi4.Matrix method
set_name( (Matrix)arg1, (str)arg2) -> None :
docstring
C++ signature :
void set_name(N3psi6MatrixE {lvalue},Ss)
-
psi4.Matrix.
shape
()¶ Python Library Documentation: property
-
psi4.Matrix.
subtract
()¶ Python Library Documentation: method subtract
subtract(...) unbound psi4.Matrix method
subtract( (Matrix)arg1, (Matrix)arg2) -> None :
docstring
C++ signature :
void subtract(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE)
-
psi4.Matrix.
sum_of_squares
()¶ Python Library Documentation: method sum_of_squares
sum_of_squares(...) unbound psi4.Matrix method
sum_of_squares( (Matrix)arg1) -> float :
docstring
C++ signature :
d sum_of_squares(N3psi6MatrixE {lvalue})
-
psi4.Matrix.
symmetrize_gradient
()¶ Python Library Documentation: method symmetrize_gradient
symmetrize_gradient(...) unbound psi4.Matrix method
symmetrize_gradient( (Matrix)arg1, (Molecule)arg2) -> None :
docstring
C++ signature :
void symmetrize_gradient(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi8MoleculeEEE)
-
psi4.Matrix.
symmetry
()¶ Python Library Documentation: method symmetry
symmetry(...) unbound psi4.Matrix method
symmetry( (Matrix)arg1) -> int :
docstring
C++ signature :
i symmetry(N3psi6MatrixE {lvalue})
-
psi4.Matrix.
to_array
()¶ Python Library Documentation: method to_array in module p4util.numpy_helper
to_array(matrix, copy=True, dense=False) unbound psi4.Matrix method
Converts a Psi4 Matrix or Vector to a numpy array. Either copies the data or simply
consturcts a view.
-
psi4.Matrix.
trace
()¶ Python Library Documentation: method trace
trace(...) unbound psi4.Matrix method
trace( (Matrix)arg1) -> float :
docstring
C++ signature :
d trace(N3psi6MatrixE {lvalue})
-
psi4.Matrix.
transform
()¶ Python Library Documentation: method transform
transform(...) unbound psi4.Matrix method
transform( (Matrix)arg1, (Matrix)arg2) -> None :
docstring
C++ signature :
void transform(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE)transform( (Matrix)arg1, (Matrix)arg2 [, (Matrix)arg3]) -> None :
docstring
C++ signature :
void transform(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE [,N5boost10shared_ptrIN3psi6MatrixEEE])
-
psi4.Matrix.
vector_dot
()¶ Python Library Documentation: method vector_dot
vector_dot(...) unbound psi4.Matrix method
vector_dot( (Matrix)arg1, (Matrix)arg2) -> float :
docstring
C++ signature :
d vector_dot(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE)
-
psi4.Matrix.
zero
()¶ Python Library Documentation: method zero
zero(...) unbound psi4.Matrix method
zero( (Matrix)arg1) -> None :
docstring
C++ signature :
void zero(N3psi6MatrixE {lvalue})
-
psi4.Matrix.
zero_diagonal
()¶ Python Library Documentation: method zero_diagonal
zero_diagonal(...) unbound psi4.Matrix method
zero_diagonal( (Matrix)arg1) -> None :
docstring
C++ signature :
void zero_diagonal(N3psi6MatrixE {lvalue})
-
psi4.Matrix.
zero_lower
()¶ Python Library Documentation: method zero_lower
zero_lower(...) unbound psi4.Matrix method
zero_lower( (Matrix)arg1) -> None :
docstring
C++ signature :
void zero_lower(N3psi6MatrixE {lvalue})
-
psi4.Matrix.
zero_upper
()¶ Python Library Documentation: method zero_upper
zero_upper(...) unbound psi4.Matrix method
zero_upper( (Matrix)arg1) -> None :
docstring
C++ signature :
void zero_upper(N3psi6MatrixE {lvalue})
MatrixFactory¶
-
psi4.MatrixFactory.
create_matrix
()¶ Python Library Documentation: method create_matrix
create_matrix(...) unbound psi4.MatrixFactory method
create_matrix( (MatrixFactory)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE create_matrix(N3psi13MatrixFactoryE {lvalue})create_matrix( (MatrixFactory)arg1, (str)arg2) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE create_matrix(N3psi13MatrixFactoryE {lvalue},Ss)
Python Library Documentation: built-in function shared_object
shared_object(...)
shared_object() -> MatrixFactory :
docstring
C++ signature :
N5boost10shared_ptrIN3psi13MatrixFactoryEEE shared_object()
MintsHelper¶
-
psi4.MintsHelper.
ao_angular_momentum
()¶ Python Library Documentation: method ao_angular_momentum
ao_angular_momentum(...) unbound psi4.MintsHelper method
ao_angular_momentum( (MintsHelper)arg1) -> matrix_vector :
docstring
C++ signature :
St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE ao_angular_momentum(N3psi11MintsHelperE {lvalue})
-
psi4.MintsHelper.
ao_erf_eri
()¶ Python Library Documentation: method ao_erf_eri
ao_erf_eri(...) unbound psi4.MintsHelper method
ao_erf_eri( (MintsHelper)arg1, (float)arg2) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE ao_erf_eri(N3psi11MintsHelperE {lvalue},d)
-
psi4.MintsHelper.
ao_eri
()¶ Python Library Documentation: method ao_eri
ao_eri(...) unbound psi4.MintsHelper method
ao_eri( (MintsHelper)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE ao_eri(N3psi11MintsHelperE {lvalue})ao_eri( (MintsHelper)arg1, (BasisSet)arg2, (BasisSet)arg3, (BasisSet)arg4, (BasisSet)arg5) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE ao_eri(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE)
-
psi4.MintsHelper.
ao_eri_shell
()¶ Python Library Documentation: method ao_eri_shell
ao_eri_shell(...) unbound psi4.MintsHelper method
ao_eri_shell( (MintsHelper)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE ao_eri_shell(N3psi11MintsHelperE {lvalue},i,i,i,i)
-
psi4.MintsHelper.
ao_f12
()¶ Python Library Documentation: method ao_f12
ao_f12(...) unbound psi4.MintsHelper method
ao_f12( (MintsHelper)arg1, (CorrelationFactor)arg2) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE ao_f12(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE)ao_f12( (MintsHelper)arg1, (CorrelationFactor)arg2, (BasisSet)arg3, (BasisSet)arg4, (BasisSet)arg5, (BasisSet)arg6) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE ao_f12(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE)
-
psi4.MintsHelper.
ao_f12_double_commutator
()¶ Python Library Documentation: method ao_f12_double_commutator
ao_f12_double_commutator(...) unbound psi4.MintsHelper method
ao_f12_double_commutator( (MintsHelper)arg1, (CorrelationFactor)arg2) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE ao_f12_double_commutator(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE)
-
psi4.MintsHelper.
ao_f12_scaled
()¶ Python Library Documentation: method ao_f12_scaled
ao_f12_scaled(...) unbound psi4.MintsHelper method
ao_f12_scaled( (MintsHelper)arg1, (CorrelationFactor)arg2) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE ao_f12_scaled(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE)ao_f12_scaled( (MintsHelper)arg1, (CorrelationFactor)arg2, (BasisSet)arg3, (BasisSet)arg4, (BasisSet)arg5, (BasisSet)arg6) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE ao_f12_scaled(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE)
-
psi4.MintsHelper.
ao_f12_squared
()¶ Python Library Documentation: method ao_f12_squared
ao_f12_squared(...) unbound psi4.MintsHelper method
ao_f12_squared( (MintsHelper)arg1, (CorrelationFactor)arg2) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE ao_f12_squared(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE)ao_f12_squared( (MintsHelper)arg1, (CorrelationFactor)arg2, (BasisSet)arg3, (BasisSet)arg4, (BasisSet)arg5, (BasisSet)arg6) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE ao_f12_squared(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE)
-
psi4.MintsHelper.
ao_f12g12
()¶ Python Library Documentation: method ao_f12g12
ao_f12g12(...) unbound psi4.MintsHelper method
ao_f12g12( (MintsHelper)arg1, (CorrelationFactor)arg2) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE ao_f12g12(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE)
-
psi4.MintsHelper.
ao_kinetic
()¶ Python Library Documentation: method ao_kinetic
ao_kinetic(...) unbound psi4.MintsHelper method
ao_kinetic( (MintsHelper)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE ao_kinetic(N3psi11MintsHelperE {lvalue})ao_kinetic( (MintsHelper)arg1, (BasisSet)arg2, (BasisSet)arg3) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE ao_kinetic(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE)
-
psi4.MintsHelper.
ao_nabla
()¶ Python Library Documentation: method ao_nabla
ao_nabla(...) unbound psi4.MintsHelper method
ao_nabla( (MintsHelper)arg1) -> matrix_vector :
docstring
C++ signature :
St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE ao_nabla(N3psi11MintsHelperE {lvalue})
-
psi4.MintsHelper.
ao_overlap
()¶ Python Library Documentation: method ao_overlap
ao_overlap(...) unbound psi4.MintsHelper method
ao_overlap( (MintsHelper)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE ao_overlap(N3psi11MintsHelperE {lvalue})ao_overlap( (MintsHelper)arg1, (BasisSet)arg2, (BasisSet)arg3) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE ao_overlap(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE)
-
psi4.MintsHelper.
ao_potential
()¶ Python Library Documentation: method ao_potential
ao_potential(...) unbound psi4.MintsHelper method
ao_potential( (MintsHelper)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE ao_potential(N3psi11MintsHelperE {lvalue})ao_potential( (MintsHelper)arg1, (BasisSet)arg2, (BasisSet)arg3) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE ao_potential(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE)
-
psi4.MintsHelper.
basisset
()¶ Python Library Documentation: method basisset
basisset(...) unbound psi4.MintsHelper method
basisset( (MintsHelper)arg1) -> BasisSet :
docstring
C++ signature :
N5boost10shared_ptrIN3psi8BasisSetEEE basisset(N3psi11MintsHelperE {lvalue})
-
psi4.MintsHelper.
cdsalcs
()¶ Python Library Documentation: method cdsalcs
cdsalcs(...) unbound psi4.MintsHelper method
cdsalcs( (MintsHelper)arg1, (int)arg2, (bool)arg3, (bool)arg4) -> CdSalcList :
docstring
C++ signature :
N5boost10shared_ptrIN3psi10CdSalcListEEE cdsalcs(N3psi11MintsHelperE {lvalue},i,b,b)
-
psi4.MintsHelper.
factory
()¶ Python Library Documentation: method factory
factory(...) unbound psi4.MintsHelper method
factory( (MintsHelper)arg1) -> MatrixFactory :
docstring
C++ signature :
N5boost10shared_ptrIN3psi13MatrixFactoryEEE factory(N3psi11MintsHelperE {lvalue})
-
psi4.MintsHelper.
integral
()¶ Python Library Documentation: method integral
integral(...) unbound psi4.MintsHelper method
integral( (MintsHelper)arg1) -> IntegralFactory :
docstring
C++ signature :
N5boost10shared_ptrIN3psi15IntegralFactoryEEE integral(N3psi11MintsHelperE {lvalue})
-
psi4.MintsHelper.
integrals
()¶ Python Library Documentation: method integrals
integrals(...) unbound psi4.MintsHelper method
integrals( (MintsHelper)arg1) -> None :
docstring
C++ signature :
void integrals(N3psi11MintsHelperE {lvalue})
-
psi4.MintsHelper.
integrals_erf
()¶ Python Library Documentation: method integrals_erf
integrals_erf(...) unbound psi4.MintsHelper method
integrals_erf( (MintsHelper)arg1, (float)arg2) -> None :
docstring
C++ signature :
void integrals_erf(N3psi11MintsHelperE {lvalue},d)
-
psi4.MintsHelper.
integrals_erfc
()¶ Python Library Documentation: method integrals_erfc
integrals_erfc(...) unbound psi4.MintsHelper method
integrals_erfc( (MintsHelper)arg1, (float)arg2) -> None :
docstring
C++ signature :
void integrals_erfc(N3psi11MintsHelperE {lvalue},d)
-
psi4.MintsHelper.
mo_erf_eri
()¶ Python Library Documentation: method mo_erf_eri
mo_erf_eri(...) unbound psi4.MintsHelper method
mo_erf_eri( (MintsHelper)arg1, (float)arg2, (Matrix)arg3, (Matrix)arg4, (Matrix)arg5, (Matrix)arg6) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE mo_erf_eri(N3psi11MintsHelperE {lvalue},d,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
-
psi4.MintsHelper.
mo_eri
()¶ Python Library Documentation: method mo_eri
mo_eri(...) unbound psi4.MintsHelper method
mo_eri( (MintsHelper)arg1, (Matrix)arg2, (Matrix)arg3, (Matrix)arg4, (Matrix)arg5) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE mo_eri(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
-
psi4.MintsHelper.
mo_f12
()¶ Python Library Documentation: method mo_f12
mo_f12(...) unbound psi4.MintsHelper method
mo_f12( (MintsHelper)arg1, (CorrelationFactor)arg2, (Matrix)arg3, (Matrix)arg4, (Matrix)arg5, (Matrix)arg6) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE mo_f12(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
-
psi4.MintsHelper.
mo_f12_double_commutator
()¶ Python Library Documentation: method mo_f12_double_commutator
mo_f12_double_commutator(...) unbound psi4.MintsHelper method
mo_f12_double_commutator( (MintsHelper)arg1, (CorrelationFactor)arg2, (Matrix)arg3, (Matrix)arg4, (Matrix)arg5, (Matrix)arg6) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE mo_f12_double_commutator(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
-
psi4.MintsHelper.
mo_f12_squared
()¶ Python Library Documentation: method mo_f12_squared
mo_f12_squared(...) unbound psi4.MintsHelper method
mo_f12_squared( (MintsHelper)arg1, (CorrelationFactor)arg2, (Matrix)arg3, (Matrix)arg4, (Matrix)arg5, (Matrix)arg6) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE mo_f12_squared(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
-
psi4.MintsHelper.
mo_f12g12
()¶ Python Library Documentation: method mo_f12g12
mo_f12g12(...) unbound psi4.MintsHelper method
mo_f12g12( (MintsHelper)arg1, (CorrelationFactor)arg2, (Matrix)arg3, (Matrix)arg4, (Matrix)arg5, (Matrix)arg6) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE mo_f12g12(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
-
psi4.MintsHelper.
mo_spin_eri
()¶ Python Library Documentation: method mo_spin_eri
mo_spin_eri(...) unbound psi4.MintsHelper method
mo_spin_eri( (MintsHelper)arg1, (Matrix)arg2, (Matrix)arg3) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE mo_spin_eri(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
-
psi4.MintsHelper.
mo_transform
()¶ Python Library Documentation: method mo_transform
mo_transform(...) unbound psi4.MintsHelper method
mo_transform( (MintsHelper)arg1, (Matrix)arg2, (Matrix)arg3, (Matrix)arg4, (Matrix)arg5, (Matrix)arg6) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE mo_transform(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
-
psi4.MintsHelper.
one_electron_integrals
()¶ Python Library Documentation: method one_electron_integrals
one_electron_integrals(...) unbound psi4.MintsHelper method
one_electron_integrals( (MintsHelper)arg1) -> None :
docstring
C++ signature :
void one_electron_integrals(N3psi11MintsHelperE {lvalue})one_electron_integrals( (MintsHelper)arg1) -> None :
docstring
C++ signature :
void one_electron_integrals(N3psi11MintsHelperE {lvalue})
-
psi4.MintsHelper.
petite_list
()¶ Python Library Documentation: method petite_list
petite_list(...) unbound psi4.MintsHelper method
petite_list( (MintsHelper)arg1) -> PetiteList :
docstring
C++ signature :
N5boost10shared_ptrIN3psi10PetiteListEEE petite_list(N3psi11MintsHelperE {lvalue})
-
psi4.MintsHelper.
petite_list1
()¶ Python Library Documentation: method petite_list1
petite_list1(...) unbound psi4.MintsHelper method
petite_list1( (MintsHelper)arg1, (bool)arg2) -> PetiteList :
docstring
C++ signature :
N5boost10shared_ptrIN3psi10PetiteListEEE petite_list1(N3psi11MintsHelperE {lvalue},b)
-
psi4.MintsHelper.
play
()¶ Python Library Documentation: method play
play(...) unbound psi4.MintsHelper method
play( (MintsHelper)arg1) -> None :
docstring
C++ signature :
void play(N3psi11MintsHelperE {lvalue})
-
psi4.MintsHelper.
set_print
()¶ Python Library Documentation: method set_print
set_print(...) unbound psi4.MintsHelper method
set_print( (MintsHelper)arg1, (int)arg2) -> None :
docstring
C++ signature :
void set_print(N3psi11MintsHelperE {lvalue},i)
-
psi4.MintsHelper.
so_angular_momentum
()¶ Python Library Documentation: method so_angular_momentum
so_angular_momentum(...) unbound psi4.MintsHelper method
so_angular_momentum( (MintsHelper)arg1) -> matrix_vector :
docstring
C++ signature :
St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE so_angular_momentum(N3psi11MintsHelperE {lvalue})
-
psi4.MintsHelper.
so_dipole
()¶ Python Library Documentation: method so_dipole
so_dipole(...) unbound psi4.MintsHelper method
so_dipole( (MintsHelper)arg1) -> matrix_vector :
docstring
C++ signature :
St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE so_dipole(N3psi11MintsHelperE {lvalue})
-
psi4.MintsHelper.
so_kinetic
()¶ Python Library Documentation: method so_kinetic
so_kinetic(...) unbound psi4.MintsHelper method
so_kinetic( (MintsHelper)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE so_kinetic(N3psi11MintsHelperE {lvalue})
-
psi4.MintsHelper.
so_nabla
()¶ Python Library Documentation: method so_nabla
so_nabla(...) unbound psi4.MintsHelper method
so_nabla( (MintsHelper)arg1) -> matrix_vector :
docstring
C++ signature :
St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE so_nabla(N3psi11MintsHelperE {lvalue})
-
psi4.MintsHelper.
so_overlap
()¶ Python Library Documentation: method so_overlap
so_overlap(...) unbound psi4.MintsHelper method
so_overlap( (MintsHelper)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE so_overlap(N3psi11MintsHelperE {lvalue})
-
psi4.MintsHelper.
so_potential
()¶ Python Library Documentation: method so_potential
so_potential(...) unbound psi4.MintsHelper method
so_potential( (MintsHelper)arg1, (bool)arg2) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE so_potential(N3psi11MintsHelperE {lvalue},b)
-
psi4.MintsHelper.
so_quadrupole
()¶ Python Library Documentation: method so_quadrupole
so_quadrupole(...) unbound psi4.MintsHelper method
so_quadrupole( (MintsHelper)arg1) -> matrix_vector :
docstring
C++ signature :
St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE so_quadrupole(N3psi11MintsHelperE {lvalue})
-
psi4.MintsHelper.
so_traceless_quadrupole
()¶ Python Library Documentation: method so_traceless_quadrupole
so_traceless_quadrupole(...) unbound psi4.MintsHelper method
so_traceless_quadrupole( (MintsHelper)arg1) -> matrix_vector :
docstring
C++ signature :
St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE so_traceless_quadrupole(N3psi11MintsHelperE {lvalue})
-
psi4.MintsHelper.
sobasisset
()¶ Python Library Documentation: method sobasisset
sobasisset(...) unbound psi4.MintsHelper method
sobasisset( (MintsHelper)arg1) -> SOBasisSet :
docstring
C++ signature :
N5boost10shared_ptrIN3psi10SOBasisSetEEE sobasisset(N3psi11MintsHelperE {lvalue})
MoldenWriter¶
-
psi4.MoldenWriter.
write
()¶ Python Library Documentation: method write
write(...) unbound psi4.MoldenWriter method
write( (MoldenWriter)arg1, (str)arg2, (Matrix)arg3, (Matrix)arg4, (Vector)arg5, (Vector)arg6, (Vector)arg7, (Vector)arg8) -> None :
docstring
C++ signature :
void write(N3psi12MoldenWriterE {lvalue},Ss,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE)
-
psi4.MoldenWriter.
writeNO
()¶ Python Library Documentation: method writeNO
writeNO(...) unbound psi4.MoldenWriter method
writeNO( (MoldenWriter)arg1, (str)arg2, (Matrix)arg3, (Matrix)arg4, (Vector)arg5, (Vector)arg6) -> None :
docstring
C++ signature :
void writeNO(N3psi12MoldenWriterE {lvalue},Ss,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE)
Molecule¶
-
psi4.Molecule.
BFS
()¶ Python Library Documentation: method BFS in module molutil
BFS(self) unbound psi4.Molecule method
Perform a breadth-first search (BFS) on the real atoms
in molecule, returning an array of atom indices of fragments.
Relies upon van der Waals radii and so faulty for close
(esp. hydrogen-bonded) fragments. Original code from
Michael S. Marshall.
-
psi4.Molecule.
Z
()¶ Python Library Documentation: method Z
Z(...) unbound psi4.Molecule method
Z( (Molecule)arg1, (int)arg2) -> float :
Nuclear charge of atom
C++ signature :
d Z(N3psi8MoleculeE {lvalue},i)
-
psi4.Molecule.
activate_all_fragments
()¶ Python Library Documentation: method activate_all_fragments
activate_all_fragments(...) unbound psi4.Molecule method
activate_all_fragments( (Molecule)arg1) -> None :
Sets all fragments in the molecule to be active
C++ signature :
void activate_all_fragments(N3psi8MoleculeE {lvalue})
-
psi4.Molecule.
add_atom
()¶ Python Library Documentation: method add_atom
add_atom(...) unbound psi4.Molecule method
add_atom( (Molecule)arg1, (int)arg2, (float)arg3, (float)arg4, (float)arg5, (str)arg6, (float)arg7, (float)arg8, (int)arg9) -> None :
Adds to Molecule arg1 an atom with atomic number arg2, Cartesian coordinates in Bohr (arg3, arg4, arg5), atomic symbol arg6, mass arg7, charge arg8 (optional), and lineno arg9 (optional)
C++ signature :
void add_atom(N3psi8MoleculeE {lvalue},i,d,d,d,PKc,d,d,i)
-
psi4.Molecule.
atom_at_position
()¶ Python Library Documentation: method atom_at_position
atom_at_position(...) unbound psi4.Molecule method
atom_at_position( (Molecule)arg1, (float)arg2, (float)arg3) -> int :
Tests to see if an atom is at the position arg2 with a given tolerance arg3
C++ signature :
i atom_at_position(N3psi8MoleculeE {lvalue},Pd,d)
-
psi4.Molecule.
center_of_mass
()¶ Python Library Documentation: method center_of_mass
center_of_mass(...) unbound psi4.Molecule method
center_of_mass( (Molecule)arg1) -> Vector3 :
Computes center of mass of molecule (does not translate molecule)
C++ signature :
N3psi7Vector3E center_of_mass(N3psi8MoleculeE {lvalue})
-
psi4.Molecule.
charge
()¶ Python Library Documentation: method charge
charge(...) unbound psi4.Molecule method
charge( (Molecule)arg1, (int)arg2) -> float :
Gets charge of atom
C++ signature :
d charge(N3psi8MoleculeE {lvalue},i)
-
psi4.Molecule.
clone
()¶ Python Library Documentation: method clone
clone(...) unbound psi4.Molecule method
clone( (Molecule)arg1) -> Molecule :
Returns a new Molecule identical to arg1
C++ signature :
N3psi8MoleculeE clone(N3psi8MoleculeE {lvalue})
-
psi4.Molecule.
create_molecule_from_string
()¶ Python Library Documentation: built-in function create_molecule_from_string
create_molecule_from_string(...)
create_molecule_from_string( (str)arg1) -> Molecule :
Returns a new Molecule with member data from the geometry string arg1 in psi4 format
C++ signature :
N5boost10shared_ptrIN3psi8MoleculeEEE create_molecule_from_string(Ss)
-
psi4.Molecule.
create_psi4_string_from_molecule
()¶ Python Library Documentation: method create_psi4_string_from_molecule
create_psi4_string_from_molecule(...) unbound psi4.Molecule method
create_psi4_string_from_molecule( (Molecule)arg1) -> str :
Gets a string reexpressing in input format the current states of the molecule
C++ signature :
Ss create_psi4_string_from_molecule(N3psi8MoleculeE {lvalue})
-
psi4.Molecule.
deactivate_all_fragments
()¶ Python Library Documentation: method deactivate_all_fragments
deactivate_all_fragments(...) unbound psi4.Molecule method
deactivate_all_fragments( (Molecule)arg1) -> None :
Sets all fragments in the molecule to be inactive
C++ signature :
void deactivate_all_fragments(N3psi8MoleculeE {lvalue})
-
psi4.Molecule.
extract_subsets
()¶ Python Library Documentation: method extract_subsets
extract_subsets(...) unbound psi4.Molecule method
extract_subsets( (Molecule)arg1, (list)arg2, (list)arg3) -> Molecule :
Returns copy of arg1 with arg2 fragments Real and arg3 fragments Ghost
C++ signature :
N5boost10shared_ptrIN3psi8MoleculeEEE extract_subsets(N3psi8MoleculeE {lvalue},N5boost6python4listE,N5boost6python4listE)extract_subsets( (Molecule)arg1, (list)arg2, (int)arg3) -> Molecule :
Returns copy of arg1 with arg2 fragments Real and arg3 fragment Ghost
C++ signature :
N5boost10shared_ptrIN3psi8MoleculeEEE extract_subsets(N3psi8MoleculeE {lvalue},N5boost6python4listE,i)extract_subsets( (Molecule)arg1, (int)arg2, (list)arg3) -> Molecule :
Returns copy of arg1 with arg2 fragment Real and arg3 fragments Ghost
C++ signature :
N5boost10shared_ptrIN3psi8MoleculeEEE extract_subsets(N3psi8MoleculeE {lvalue},i,N5boost6python4listE)extract_subsets( (Molecule)arg1, (int)arg2, (int)arg3) -> Molecule :
Returns copy of arg1 with arg2 fragment Real and arg3 fragment Ghost
C++ signature :
N5boost10shared_ptrIN3psi8MoleculeEEE extract_subsets(N3psi8MoleculeE {lvalue},i,i)extract_subsets( (Molecule)arg1, (list)arg2) -> Molecule :
Returns copy of arg1 with arg2 fragments Real
C++ signature :
N5boost10shared_ptrIN3psi8MoleculeEEE extract_subsets(N3psi8MoleculeE {lvalue},N5boost6python4listE)extract_subsets( (Molecule)arg1, (int)arg2) -> Molecule :
Returns copy of arg1 with arg2 fragment Real
C++ signature :
N5boost10shared_ptrIN3psi8MoleculeEEE extract_subsets(N3psi8MoleculeE {lvalue},i)
-
psi4.Molecule.
find_point_group
()¶ Python Library Documentation: method find_point_group
find_point_group(...) unbound psi4.Molecule method
find_point_group( (Molecule)arg1, (float)arg2) -> PointGroup :
Finds computational molecular point group, user can override this with the symmetry keyword
C++ signature :
N5boost10shared_ptrIN3psi10PointGroupEEE find_point_group(N3psi8MoleculeE {lvalue},d)
-
psi4.Molecule.
fix_com
()¶ Python Library Documentation: method fix_com
fix_com(...) unbound psi4.Molecule method
fix_com( (Molecule)arg1, (bool)arg2) -> None :
Whether to fix the Cartesian position, or to translate to the C.O.M.
C++ signature :
void fix_com(N3psi8MoleculeE {lvalue},b)
-
psi4.Molecule.
fix_orientation
()¶ Python Library Documentation: method fix_orientation
fix_orientation(...) unbound psi4.Molecule method
fix_orientation( (Molecule)arg1, (bool)arg2) -> None :
Fix the orientation at its current frame
C++ signature :
void fix_orientation(N3psi8MoleculeE {lvalue},b)
-
psi4.Molecule.
form_symmetry_information
()¶ Python Library Documentation: method form_symmetry_information
form_symmetry_information(...) unbound psi4.Molecule method
form_symmetry_information( (Molecule)arg1, (float)arg2) -> None :
Uses the point group object obtain by calling point_group()
C++ signature :
void form_symmetry_information(N3psi8MoleculeE {lvalue},d)
-
psi4.Molecule.
geometry
()¶ Python Library Documentation: method geometry
geometry(...) unbound psi4.Molecule method
geometry( (Molecule)arg1) -> Matrix :
Gets the geometry as a (Natom X 3) matrix of coordinates (in Bohr)
C++ signature :
N3psi6MatrixE geometry(N3psi8MoleculeE {lvalue})
-
psi4.Molecule.
get_full_point_group
()¶ Python Library Documentation: method get_full_point_group
get_full_point_group(...) unbound psi4.Molecule method
get_full_point_group( (Molecule)arg1) -> str :
Gets point group name such as C3v or S8
C++ signature :
Ss get_full_point_group(N3psi8MoleculeE {lvalue})
-
psi4.Molecule.
get_variable
()¶ Python Library Documentation: method get_variable
get_variable(...) unbound psi4.Molecule method
get_variable( (Molecule)arg1, (str)arg2) -> float :
Checks if variable arg2 is in the list, sets it to val and returns true if it is, and returns false if not
C++ signature :
d get_variable(N3psi8MoleculeE {lvalue},Ss)
-
psi4.Molecule.
is_variable
()¶ Python Library Documentation: method is_variable
is_variable(...) unbound psi4.Molecule method
is_variable( (Molecule)arg1, (str)arg2) -> bool :
Checks if variable arg2 is in the list, returns true if it is, and returns false if not
C++ signature :
b is_variable(N3psi8MoleculeE {lvalue},Ss)
-
psi4.Molecule.
label
()¶ Python Library Documentation: method label
label(...) unbound psi4.Molecule method
label( (Molecule)arg1, (int)arg2) -> str :
Gets the original label of the atom as given in the input file (C2, H4)
C++ signature :
Ss label(N3psi8MoleculeE {lvalue},i)
-
psi4.Molecule.
mass
()¶ Python Library Documentation: method mass
mass(...) unbound psi4.Molecule method
mass( (Molecule)arg1, (int)arg2) -> float :
Gets mass of atom arg2
C++ signature :
d mass(N3psi8MoleculeE {lvalue},i)
-
psi4.Molecule.
molecular_charge
()¶ Python Library Documentation: method molecular_charge
molecular_charge(...) unbound psi4.Molecule method
molecular_charge( (Molecule)arg1) -> int :
Gets the molecular charge
C++ signature :
i molecular_charge(N3psi8MoleculeE {lvalue})
-
psi4.Molecule.
move_to_com
()¶ Python Library Documentation: method move_to_com
move_to_com(...) unbound psi4.Molecule method
move_to_com( (Molecule)arg1) -> None :
Moves molecule to center of mass
C++ signature :
void move_to_com(N3psi8MoleculeE {lvalue})
-
psi4.Molecule.
multiplicity
()¶ Python Library Documentation: method multiplicity
multiplicity(...) unbound psi4.Molecule method
multiplicity( (Molecule)arg1) -> int :
Gets the multiplicity (defined as 2Ms + 1)
C++ signature :
i multiplicity(N3psi8MoleculeE {lvalue})
-
psi4.Molecule.
name
()¶ Python Library Documentation: method name
name(...) unbound psi4.Molecule method
name( (Molecule)arg1) -> str :
Gets molecule name
C++ signature :
Ss name(N3psi8MoleculeE {lvalue})
-
psi4.Molecule.
natom
()¶ Python Library Documentation: method natom
natom(...) unbound psi4.Molecule method
natom( (Molecule)arg1) -> int :
Number of real atoms
C++ signature :
i natom(N3psi8MoleculeE {lvalue})
-
psi4.Molecule.
nfragments
()¶ Python Library Documentation: method nfragments
nfragments(...) unbound psi4.Molecule method
nfragments( (Molecule)arg1) -> int :
Gets the number of fragments in the molecule
C++ signature :
i nfragments(N3psi8MoleculeE {lvalue})
-
psi4.Molecule.
nuclear_repulsion_energy
()¶ Python Library Documentation: method nuclear_repulsion_energy
nuclear_repulsion_energy(...) unbound psi4.Molecule method
nuclear_repulsion_energy( (Molecule)arg1) -> float :
Computes nuclear repulsion energy
C++ signature :
d nuclear_repulsion_energy(N3psi8MoleculeE {lvalue})
-
psi4.Molecule.
point_group
()¶ Python Library Documentation: method point_group
point_group(...) unbound psi4.Molecule method
point_group( (Molecule)arg1) -> PointGroup :
Returns the current point group object
C++ signature :
N5boost10shared_ptrIN3psi10PointGroupEEE point_group(N3psi8MoleculeE {lvalue})
-
psi4.Molecule.
print_cluster
()¶ Python Library Documentation: method print_cluster
print_cluster(...) unbound psi4.Molecule method
print_cluster( (Molecule)arg1) -> None :
Prints the molecule in Cartesians in input units adding fragment separators
C++ signature :
void print_cluster(N3psi8MoleculeE {lvalue})
-
psi4.Molecule.
print_in_input_format
()¶ Python Library Documentation: method print_in_input_format
print_in_input_format(...) unbound psi4.Molecule method
print_in_input_format( (Molecule)arg1) -> None :
Prints the molecule as Cartesian or ZMatrix entries, just as inputted.
C++ signature :
void print_in_input_format(N3psi8MoleculeE {lvalue})
-
psi4.Molecule.
print_out
()¶ Python Library Documentation: method print_out
print_out(...) unbound psi4.Molecule method
print_out( (Molecule)arg1) -> None :
Prints the molecule in Cartesians in input units
C++ signature :
void print_out(N3psi8MoleculeE {lvalue})
-
psi4.Molecule.
print_out_in_angstrom
()¶ Python Library Documentation: method print_out_in_angstrom
print_out_in_angstrom(...) unbound psi4.Molecule method
print_out_in_angstrom( (Molecule)arg1) -> None :
Prints the molecule in Cartesians in Angstroms
C++ signature :
void print_out_in_angstrom(N3psi8MoleculeE {lvalue})
-
psi4.Molecule.
print_out_in_bohr
()¶ Python Library Documentation: method print_out_in_bohr
print_out_in_bohr(...) unbound psi4.Molecule method
print_out_in_bohr( (Molecule)arg1) -> None :
Prints the molecule in Cartesians in Bohr
C++ signature :
void print_out_in_bohr(N3psi8MoleculeE {lvalue})
-
psi4.Molecule.
reinterpret_coordentry
()¶ Python Library Documentation: method reinterpret_coordentry
reinterpret_coordentry(...) unbound psi4.Molecule method
reinterpret_coordentry( (Molecule)arg1, (bool)arg2) -> None :
Do reinterpret coordinate entries during update_geometry().
C++ signature :
void reinterpret_coordentry(N3psi8MoleculeE {lvalue},b)
-
psi4.Molecule.
reset_point_group
()¶ Python Library Documentation: method reset_point_group
reset_point_group(...) unbound psi4.Molecule method
reset_point_group( (Molecule)arg1, (str)arg2) -> None :
Overrides symmetry from outside the molecule string
C++ signature :
void reset_point_group(N3psi8MoleculeE {lvalue},Ss)
-
psi4.Molecule.
rotational_constants
()¶ Python Library Documentation: method rotational_constants
rotational_constants(...) unbound psi4.Molecule method
rotational_constants( (Molecule)arg1, (float)arg2) -> Vector :
Prints the rotational constants of the molecule
C++ signature :
N3psi6VectorE rotational_constants(N3psi8MoleculeE {lvalue},d)
-
psi4.Molecule.
run_dftd3
()¶ Python Library Documentation: method run_dftd3 in module qcdb.interface_dftd3
run_dftd3(self, func=None, dashlvl=None, dashparam=None, dertype=None, verbose=False) unbound psi4.Molecule method
Function to call Grimme’s dftd3 program (http://toc.uni-muenster.de/DFTD3/)
to compute the -D correction of level dashlvl using parameters for
the functional func. The dictionary dashparam can be used to supply
a full set of dispersion parameters in the absense of func or to supply
individual overrides in the presence of func. Returns energy if dertype is 0,
gradient if dertype is 1, else tuple of energy and gradient if dertype
unspecified. The dftd3 executable must be independently compiled and found in
self may be either a qcdb.Molecule (sensibly) or a psi4.Molecule
(works b/c psi4.Molecule has been extended by this method py-side and
only public interface fns used) or a string that can be instantiated
into a qcdb.Molecule.
-
psi4.Molecule.
save_string_xyz
()¶ Python Library Documentation: method save_string_xyz
save_string_xyz(...) unbound psi4.Molecule method
save_string_xyz( (Molecule)arg1) -> str :
Saves the string of an XYZ file to arg2
C++ signature :
Ss save_string_xyz(N3psi8MoleculeE {lvalue})
-
psi4.Molecule.
save_string_xyz_file
()¶ Python Library Documentation: method save_string_xyz_file
save_string_xyz_file(...) unbound psi4.Molecule method
save_string_xyz_file( (Molecule)arg1) -> str :
Saves an XYZ file to arg2
C++ signature :
Ss save_string_xyz_file(N3psi8MoleculeE {lvalue})
-
psi4.Molecule.
save_xyz_file
()¶ Python Library Documentation: method save_xyz_file
save_xyz_file(...) unbound psi4.Molecule method
save_xyz_file( (Molecule)arg1, (str)arg2, (bool)arg3) -> None :
Saves an XYZ file to arg2
C++ signature :
void save_xyz_file(N3psi8MoleculeE {lvalue},Ss,b)
-
psi4.Molecule.
schoenflies_symbol
()¶ Python Library Documentation: method schoenflies_symbol
schoenflies_symbol(...) unbound psi4.Molecule method
schoenflies_symbol( (Molecule)arg1) -> str :
Returns the Schoenflies symbol
C++ signature :
Ss schoenflies_symbol(N3psi8MoleculeE {lvalue})
-
psi4.Molecule.
set_active_fragment
()¶ Python Library Documentation: method set_active_fragment
set_active_fragment(...) unbound psi4.Molecule method
set_active_fragment( (Molecule)arg1, (int)arg2) -> None :
Sets the specified fragment arg2 to be Real
C++ signature :
void set_active_fragment(N3psi8MoleculeE {lvalue},i)
-
psi4.Molecule.
set_active_fragments
()¶ Python Library Documentation: method set_active_fragments
set_active_fragments(...) unbound psi4.Molecule method
set_active_fragments( (Molecule)arg1, (list)arg2) -> None :
Sets the specified list arg2 of fragments to be Real
C++ signature :
void set_active_fragments(N3psi8MoleculeE {lvalue},N5boost6python4listE)
-
psi4.Molecule.
set_basis_all_atoms
()¶ Python Library Documentation: method set_basis_all_atoms
set_basis_all_atoms(...) unbound psi4.Molecule method
set_basis_all_atoms( (Molecule)arg1, (str)arg2, (str)arg3) -> None :
Sets basis set arg2 to all atoms
C++ signature :
void set_basis_all_atoms(N3psi8MoleculeE {lvalue},Ss,Ss)
-
psi4.Molecule.
set_basis_by_label
()¶ Python Library Documentation: method set_basis_by_label
set_basis_by_label(...) unbound psi4.Molecule method
set_basis_by_label( (Molecule)arg1, (str)arg2, (str)arg3, (str)arg4) -> None :
Sets basis set arg3 to all atoms with label (e.g., H4) arg2
C++ signature :
void set_basis_by_label(N3psi8MoleculeE {lvalue},Ss,Ss,Ss)
-
psi4.Molecule.
set_basis_by_symbol
()¶ Python Library Documentation: method set_basis_by_symbol
set_basis_by_symbol(...) unbound psi4.Molecule method
set_basis_by_symbol( (Molecule)arg1, (str)arg2, (str)arg3, (str)arg4) -> None :
Sets basis set arg3 to all atoms with symbol (e.g., H) arg2
C++ signature :
void set_basis_by_symbol(N3psi8MoleculeE {lvalue},Ss,Ss,Ss)
-
psi4.Molecule.
set_geometry
()¶ Python Library Documentation: method set_geometry
set_geometry(...) unbound psi4.Molecule method
set_geometry( (Molecule)arg1, (Matrix)arg2) -> None :
Sets the geometry, given a (Natom X 3) matrix arg2 of coordinates (in Bohr)
C++ signature :
void set_geometry(N3psi8MoleculeE {lvalue},N3psi6MatrixE)
-
psi4.Molecule.
set_ghost_fragment
()¶ Python Library Documentation: method set_ghost_fragment
set_ghost_fragment(...) unbound psi4.Molecule method
set_ghost_fragment( (Molecule)arg1, (int)arg2) -> None :
Sets the specified fragment arg2 to be Ghost
C++ signature :
void set_ghost_fragment(N3psi8MoleculeE {lvalue},i)
-
psi4.Molecule.
set_ghost_fragments
()¶ Python Library Documentation: method set_ghost_fragments
set_ghost_fragments(...) unbound psi4.Molecule method
set_ghost_fragments( (Molecule)arg1, (list)arg2) -> None :
Sets the specified list arg2 of fragments to be Ghost
C++ signature :
void set_ghost_fragments(N3psi8MoleculeE {lvalue},N5boost6python4listE)
-
psi4.Molecule.
set_mass
()¶ Python Library Documentation: method set_mass
set_mass(...) unbound psi4.Molecule method
set_mass( (Molecule)arg1, (int)arg2, (float)arg3) -> None :
Gets mass of atom arg2
C++ signature :
void set_mass(N3psi8MoleculeE {lvalue},i,d)
-
psi4.Molecule.
set_molecular_charge
()¶ Python Library Documentation: method set_molecular_charge
set_molecular_charge(...) unbound psi4.Molecule method
set_molecular_charge( (Molecule)arg1, (int)arg2) -> None :
Sets the molecular charge
C++ signature :
void set_molecular_charge(N3psi8MoleculeE {lvalue},i)
-
psi4.Molecule.
set_multiplicity
()¶ Python Library Documentation: method set_multiplicity
set_multiplicity(...) unbound psi4.Molecule method
set_multiplicity( (Molecule)arg1, (int)arg2) -> None :
Sets the multiplicity (defined as 2Ms + 1)
C++ signature :
void set_multiplicity(N3psi8MoleculeE {lvalue},i)
-
psi4.Molecule.
set_name
()¶ Python Library Documentation: method set_name
set_name(...) unbound psi4.Molecule method
set_name( (Molecule)arg1, (str)arg2) -> None :
Sets molecule name
C++ signature :
void set_name(N3psi8MoleculeE {lvalue},Ss)
-
psi4.Molecule.
set_point_group
()¶ Python Library Documentation: method set_point_group
set_point_group(...) unbound psi4.Molecule method
set_point_group( (Molecule)arg1, (PointGroup)arg2) -> None :
Sets the molecular point group to the point group object arg2
C++ signature :
void set_point_group(N3psi8MoleculeE {lvalue},N5boost10shared_ptrIN3psi10PointGroupEEE)
-
psi4.Molecule.
set_variable
()¶ Python Library Documentation: method set_variable
set_variable(...) unbound psi4.Molecule method
set_variable( (Molecule)arg1, (str)arg2, (float)arg3) -> None :
Assigns the value arg3 to the variable arg2 in the list of geometry variables, then calls update_geometry()
C++ signature :
void set_variable(N3psi8MoleculeE {lvalue},Ss,d)
-
psi4.Molecule.
symbol
()¶ Python Library Documentation: method symbol
symbol(...) unbound psi4.Molecule method
symbol( (Molecule)arg1, (int)arg2) -> str :
Gets the cleaned up label of atom arg2 (C2 => C, H4 = H)
C++ signature :
Ss symbol(N3psi8MoleculeE {lvalue},i)
-
psi4.Molecule.
symmetrize
()¶ Python Library Documentation: method symmetrize
symmetrize(...) unbound psi4.Molecule method
symmetrize( (Molecule)arg1, (float)arg2) -> None :
Finds the highest point Abelian point group within the specified tolerance, and forces the geometry to have that symmetry.
C++ signature :
void symmetrize(N3psi8MoleculeE {lvalue},d)
-
psi4.Molecule.
translate
()¶ Python Library Documentation: method translate
translate(...) unbound psi4.Molecule method
translate( (Molecule)arg1, (Vector3)arg2) -> None :
Translates molecule by arg2
C++ signature :
void translate(N3psi8MoleculeE {lvalue},N3psi7Vector3E)
-
psi4.Molecule.
units
()¶ Python Library Documentation: property
Units (Angstrom or Bohr) used to define the geometry
-
psi4.Molecule.
update_geometry
()¶ Python Library Documentation: method update_geometry
update_geometry(...) unbound psi4.Molecule method
update_geometry( (Molecule)arg1) -> None :
Reevaluates the geometry with current variable values, orientation directives, etc. Must be called after initial Molecule definition by string.
C++ signature :
void update_geometry(N3psi8MoleculeE {lvalue})
-
psi4.Molecule.
x
()¶ Python Library Documentation: method x
x(...) unbound psi4.Molecule method
x( (Molecule)arg1, (int)arg2) -> float :
x position of atom
C++ signature :
d x(N3psi8MoleculeE {lvalue},i)
-
psi4.Molecule.
y
()¶ Python Library Documentation: method y
y(...) unbound psi4.Molecule method
y( (Molecule)arg1, (int)arg2) -> float :
y position of atom
C++ signature :
d y(N3psi8MoleculeE {lvalue},i)
-
psi4.Molecule.
z
()¶ Python Library Documentation: method z
z(...) unbound psi4.Molecule method
z( (Molecule)arg1, (int)arg2) -> float :
z position of atom
C++ signature :
d z(N3psi8MoleculeE {lvalue},i)
MultipoleInt¶
-
psi4.MultipoleInt.
basis
()¶ Python Library Documentation: property
The basis set on center one
-
psi4.MultipoleInt.
basis1
()¶ Python Library Documentation: property
The basis set on center one
-
psi4.MultipoleInt.
basis2
()¶ Python Library Documentation: property
The basis set on center two
-
psi4.MultipoleInt.
compute_shell
()¶ Python Library Documentation: method compute_shell
compute_shell(...) unbound psi4.MultipoleInt method
compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :
docstring
C++ signature :
void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
-
psi4.MultipoleInt.
origin
()¶ Python Library Documentation: property
The origin about which the one body ints are being computed.
-
psi4.MultipoleInt.
py_buffer
()¶ Python Library Documentation: property
docstring
-
psi4.MultipoleInt.
py_buffer_object
()¶ Python Library Documentation: property
docstring
-
psi4.MultipoleInt.
set_enable_pybuffer
()¶ Python Library Documentation: method set_enable_pybuffer
set_enable_pybuffer(...) unbound psi4.MultipoleInt method
set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :
docstring
C++ signature :
void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)
MultipoleSymmetry¶
-
psi4.MultipoleSymmetry.
create_matrices
()¶ Python Library Documentation: method create_matrices
create_matrices(...) unbound psi4.MultipoleSymmetry method
create_matrices( (MultipoleSymmetry)arg1, (str)arg2) -> matrix_vector :
docstring
C++ signature :
St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE create_matrices(N3psi16OperatorSymmetryE {lvalue},Ss)
NBOWriter¶
-
psi4.NBOWriter.
write
()¶ Python Library Documentation: method write
write(...) unbound psi4.NBOWriter method
write( (NBOWriter)arg1, (str)arg2) -> None :
docstring
C++ signature :
void write(N3psi9NBOWriterE {lvalue},Ss)
NablaInt¶
-
psi4.NablaInt.
basis
()¶ Python Library Documentation: property
The basis set on center one
-
psi4.NablaInt.
basis1
()¶ Python Library Documentation: property
The basis set on center one
-
psi4.NablaInt.
basis2
()¶ Python Library Documentation: property
The basis set on center two
-
psi4.NablaInt.
compute_shell
()¶ Python Library Documentation: method compute_shell
compute_shell(...) unbound psi4.NablaInt method
compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :
docstring
C++ signature :
void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
-
psi4.NablaInt.
origin
()¶ Python Library Documentation: property
The origin about which the one body ints are being computed.
-
psi4.NablaInt.
py_buffer
()¶ Python Library Documentation: property
docstring
-
psi4.NablaInt.
py_buffer_object
()¶ Python Library Documentation: property
docstring
-
psi4.NablaInt.
set_enable_pybuffer
()¶ Python Library Documentation: method set_enable_pybuffer
set_enable_pybuffer(...) unbound psi4.NablaInt method
set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :
docstring
C++ signature :
void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)
OEProp¶
-
psi4.OEProp.
add
()¶ Python Library Documentation: method add
add(...) unbound psi4.OEProp method
add( (OEProp)arg1, (str)arg2) -> None :
docstring
C++ signature :
void add(N3psi6OEPropE {lvalue},Ss)
-
psi4.OEProp.
clear
()¶ Python Library Documentation: method clear
clear(...) unbound psi4.OEProp method
clear( (OEProp)arg1) -> None :
docstring
C++ signature :
void clear(N3psi6OEPropE {lvalue})
-
psi4.OEProp.
compute
()¶ Python Library Documentation: method compute
compute(...) unbound psi4.OEProp method
compute( (OEProp)arg1) -> None :
docstring
C++ signature :
void compute(N3psi6OEPropE {lvalue})
-
psi4.OEProp.
set_Da_ao
()¶ Python Library Documentation: method set_Da_ao
set_Da_ao(...) unbound psi4.OEProp method
set_Da_ao( (OEProp)arg1, (Matrix)arg2, (int)arg3) -> None :
docstring
C++ signature :
void set_Da_ao(N3psi6OEPropE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,i)
-
psi4.OEProp.
set_Da_mo
()¶ Python Library Documentation: method set_Da_mo
set_Da_mo(...) unbound psi4.OEProp method
set_Da_mo( (OEProp)arg1, (Matrix)arg2) -> None :
docstring
C++ signature :
void set_Da_mo(N3psi6OEPropE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE)
-
psi4.OEProp.
set_Da_so
()¶ Python Library Documentation: method set_Da_so
set_Da_so(...) unbound psi4.OEProp method
set_Da_so( (OEProp)arg1, (Matrix)arg2) -> None :
docstring
C++ signature :
void set_Da_so(N3psi6OEPropE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE)
-
psi4.OEProp.
set_Db_ao
()¶ Python Library Documentation: method set_Db_ao
set_Db_ao(...) unbound psi4.OEProp method
set_Db_ao( (OEProp)arg1, (Matrix)arg2, (int)arg3) -> None :
docstring
C++ signature :
void set_Db_ao(N3psi6OEPropE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,i)
-
psi4.OEProp.
set_Db_mo
()¶ Python Library Documentation: method set_Db_mo
set_Db_mo(...) unbound psi4.OEProp method
set_Db_mo( (OEProp)arg1, (Matrix)arg2) -> None :
docstring
C++ signature :
void set_Db_mo(N3psi6OEPropE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE)
-
psi4.OEProp.
set_Db_so
()¶ Python Library Documentation: method set_Db_so
set_Db_so(...) unbound psi4.OEProp method
set_Db_so( (OEProp)arg1, (Matrix)arg2) -> None :
docstring
C++ signature :
void set_Db_so(N3psi6OEPropE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE)
-
psi4.OEProp.
set_title
()¶ Python Library Documentation: method set_title
set_title(...) unbound psi4.OEProp method
set_title( (OEProp)arg1, (str)arg2) -> None :
docstring
C++ signature :
void set_title(N3psi6OEPropE {lvalue},Ss)
OneBodyAOInt¶
-
psi4.OneBodyAOInt.
basis
()¶ Python Library Documentation: property
The basis set on center one
-
psi4.OneBodyAOInt.
basis1
()¶ Python Library Documentation: property
The basis set on center one
-
psi4.OneBodyAOInt.
basis2
()¶ Python Library Documentation: property
The basis set on center two
-
psi4.OneBodyAOInt.
compute_shell
()¶ Python Library Documentation: method compute_shell
compute_shell(...) unbound psi4.OneBodyAOInt method
compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :
docstring
C++ signature :
void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
-
psi4.OneBodyAOInt.
origin
()¶ Python Library Documentation: property
The origin about which the one body ints are being computed.
-
psi4.OneBodyAOInt.
py_buffer
()¶ Python Library Documentation: property
docstring
-
psi4.OneBodyAOInt.
py_buffer_object
()¶ Python Library Documentation: property
docstring
-
psi4.OneBodyAOInt.
set_enable_pybuffer
()¶ Python Library Documentation: method set_enable_pybuffer
set_enable_pybuffer(...) unbound psi4.OneBodyAOInt method
set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :
docstring
C++ signature :
void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)
OrbitalSpace¶
-
psi4.OrbitalSpace.
C
()¶ Python Library Documentation: method C
C(...) unbound psi4.OrbitalSpace method
C( (OrbitalSpace)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE C(N3psi12OrbitalSpaceE {lvalue})
-
psi4.OrbitalSpace.
basisset
()¶ Python Library Documentation: method basisset
basisset(...) unbound psi4.OrbitalSpace method
basisset( (OrbitalSpace)arg1) -> BasisSet :
docstring
C++ signature :
N5boost10shared_ptrIN3psi8BasisSetEEE basisset(N3psi12OrbitalSpaceE {lvalue})
-
psi4.OrbitalSpace.
build_cabs_space
()¶ Python Library Documentation: built-in function build_cabs_space
build_cabs_space(...)
build_cabs_space( (OrbitalSpace)arg1, (OrbitalSpace)arg2, (float)arg3) -> OrbitalSpace :
docstring
C++ signature :
N3psi12OrbitalSpaceE build_cabs_space(N3psi12OrbitalSpaceE,N3psi12OrbitalSpaceE,d)
-
psi4.OrbitalSpace.
build_ri_space
()¶ Python Library Documentation: built-in function build_ri_space
build_ri_space(...)
build_ri_space( (Molecule)arg1, (str)arg2, (str)arg3, (float)arg4) -> OrbitalSpace :
docstring
C++ signature :
N3psi12OrbitalSpaceE build_ri_space(N5boost10shared_ptrIN3psi8MoleculeEEE,Ss,Ss,d)
-
psi4.OrbitalSpace.
dim
()¶ Python Library Documentation: method dim
dim(...) unbound psi4.OrbitalSpace method
dim( (OrbitalSpace)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE dim(N3psi12OrbitalSpaceE {lvalue})
-
psi4.OrbitalSpace.
evals
()¶ Python Library Documentation: method evals
evals(...) unbound psi4.OrbitalSpace method
evals( (OrbitalSpace)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE evals(N3psi12OrbitalSpaceE {lvalue})
-
psi4.OrbitalSpace.
id
()¶ Python Library Documentation: method id
id(...) unbound psi4.OrbitalSpace method
id( (OrbitalSpace)arg1) -> str :
docstring
C++ signature :
Ss id(N3psi12OrbitalSpaceE {lvalue})
-
psi4.OrbitalSpace.
integral
()¶ Python Library Documentation: method integral
integral(...) unbound psi4.OrbitalSpace method
integral( (OrbitalSpace)arg1) -> IntegralFactory :
docstring
C++ signature :
N5boost10shared_ptrIN3psi15IntegralFactoryEEE integral(N3psi12OrbitalSpaceE {lvalue})
-
psi4.OrbitalSpace.
name
()¶ Python Library Documentation: method name
name(...) unbound psi4.OrbitalSpace method
name( (OrbitalSpace)arg1) -> str :
docstring
C++ signature :
Ss name(N3psi12OrbitalSpaceE {lvalue})
-
psi4.OrbitalSpace.
nirrep
()¶ Python Library Documentation: method nirrep
nirrep(...) unbound psi4.OrbitalSpace method
nirrep( (OrbitalSpace)arg1) -> int :
docstring
C++ signature :
i nirrep(N3psi12OrbitalSpaceE {lvalue})
-
psi4.OrbitalSpace.
print_out
()¶ Python Library Documentation: method print_out
print_out(...) unbound psi4.OrbitalSpace method
print_out( (OrbitalSpace)arg1) -> None :
docstring
C++ signature :
void print_out(N3psi12OrbitalSpaceE {lvalue})
OverlapInt¶
-
psi4.OverlapInt.
basis
()¶ Python Library Documentation: property
The basis set on center one
-
psi4.OverlapInt.
basis1
()¶ Python Library Documentation: property
The basis set on center one
-
psi4.OverlapInt.
basis2
()¶ Python Library Documentation: property
The basis set on center two
-
psi4.OverlapInt.
compute_shell
()¶ Python Library Documentation: method compute_shell
compute_shell(...) unbound psi4.OverlapInt method
compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :
docstring
C++ signature :
void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
-
psi4.OverlapInt.
origin
()¶ Python Library Documentation: property
The origin about which the one body ints are being computed.
-
psi4.OverlapInt.
py_buffer
()¶ Python Library Documentation: property
docstring
-
psi4.OverlapInt.
py_buffer_object
()¶ Python Library Documentation: property
docstring
-
psi4.OverlapInt.
set_enable_pybuffer
()¶ Python Library Documentation: method set_enable_pybuffer
set_enable_pybuffer(...) unbound psi4.OverlapInt method
set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :
docstring
C++ signature :
void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)
PMLocalizer¶
-
psi4.PMLocalizer.
L
()¶ Python Library Documentation: property
Localized orbital coefficients
-
psi4.PMLocalizer.
U
()¶ Python Library Documentation: property
Orbital rotation matrix
-
psi4.PMLocalizer.
build
()¶ Python Library Documentation: built-in function build
build(...)
build( (str)arg1, (BasisSet)arg2, (Matrix)arg3) -> Localizer :
docstring
C++ signature :
N5boost10shared_ptrIN3psi9LocalizerEEE build(Ss,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
-
psi4.PMLocalizer.
converged
()¶ Python Library Documentation: property
Did the localization procedure converge?
-
psi4.PMLocalizer.
localize
()¶ Python Library Documentation: method localize
localize(...) unbound psi4.PMLocalizer method
localize( (Localizer)arg1) -> None :
Perform the localization procedure
C++ signature :
void localize(N3psi9LocalizerE {lvalue})
PetiteList¶
-
psi4.PetiteList.
aotoso
()¶ Python Library Documentation: method aotoso
aotoso(...) unbound psi4.PetiteList method
aotoso( (PetiteList)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE aotoso(N3psi10PetiteListE {lvalue})
-
psi4.PetiteList.
print
()¶ Python Library Documentation: method print
print(...) unbound psi4.PetiteList method
print( (PetiteList)arg1, (str)arg2) -> None :
docstring
C++ signature :
void print(N3psi10PetiteListE {lvalue},Ss)
-
psi4.PetiteList.
sotoao
()¶ Python Library Documentation: method sotoao
sotoao(...) unbound psi4.PetiteList method
sotoao( (PetiteList)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE sotoao(N3psi10PetiteListE {lvalue})
PointGroup¶
-
psi4.PointGroup.
symbol
()¶ Python Library Documentation: method symbol
symbol(...) unbound psi4.PointGroup method
symbol( (PointGroup)arg1) -> str :
Returns Schoenflies symbol for point group
C++ signature :
Ss symbol(N3psi10PointGroupE {lvalue})
PotentialInt¶
-
psi4.PotentialInt.
basis
()¶ Python Library Documentation: property
The basis set on center one
-
psi4.PotentialInt.
basis1
()¶ Python Library Documentation: property
The basis set on center one
-
psi4.PotentialInt.
basis2
()¶ Python Library Documentation: property
The basis set on center two
-
psi4.PotentialInt.
compute_shell
()¶ Python Library Documentation: method compute_shell
compute_shell(...) unbound psi4.PotentialInt method
compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :
docstring
C++ signature :
void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
-
psi4.PotentialInt.
origin
()¶ Python Library Documentation: property
The origin about which the one body ints are being computed.
-
psi4.PotentialInt.
py_buffer
()¶ Python Library Documentation: property
docstring
-
psi4.PotentialInt.
py_buffer_object
()¶ Python Library Documentation: property
docstring
-
psi4.PotentialInt.
set_enable_pybuffer
()¶ Python Library Documentation: method set_enable_pybuffer
set_enable_pybuffer(...) unbound psi4.PotentialInt method
set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :
docstring
C++ signature :
void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)
Process¶
-
psi4.Process.
environment
()¶ Python Library Documentation: Environment in module psi4 object
class Environment(Boost.Python.instance)
Method resolution order:EnvironmentBoost.Python.instance__builtin__.objectMethods defined here:__getitem__(...)__getitem__( (Environment)arg1, (str)arg2) -> str :docstringC++ signature :Ss __getitem__(N3psi7Process11EnvironmentE {lvalue},Ss)__init__(...)__init__( (object)arg1) -> None :C++ signature :void __init__(P7_object)__reduce__ = <unnamed Boost.Python function>(...)———————————————————————-Data and other attributes defined here:__instance_size__ = 464———————————————————————-Data descriptors inherited from Boost.Python.instance:__dict____weakref__———————————————————————-Data and other attributes inherited from Boost.Python.instance:__new__ = <built-in method __new__ of Boost.Python.class object>T.__new__(S, ...) -> a new object with type S, a subtype of T
PseudoTrial¶
-
psi4.PseudoTrial.
getA
()¶ Python Library Documentation: method getA
getA(...) unbound psi4.PseudoTrial method
getA( (PseudoTrial)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE getA(N3psi11PseudoTrialE {lvalue})
-
psi4.PseudoTrial.
getI
()¶ Python Library Documentation: method getI
getI(...) unbound psi4.PseudoTrial method
getI( (PseudoTrial)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE getI(N3psi11PseudoTrialE {lvalue})
-
psi4.PseudoTrial.
getIPS
()¶ Python Library Documentation: method getIPS
getIPS(...) unbound psi4.PseudoTrial method
getIPS( (PseudoTrial)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE getIPS(N3psi11PseudoTrialE {lvalue})
-
psi4.PseudoTrial.
getQ
()¶ Python Library Documentation: method getQ
getQ(...) unbound psi4.PseudoTrial method
getQ( (PseudoTrial)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE getQ(N3psi11PseudoTrialE {lvalue})
-
psi4.PseudoTrial.
getR
()¶ Python Library Documentation: method getR
getR(...) unbound psi4.PseudoTrial method
getR( (PseudoTrial)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE getR(N3psi11PseudoTrialE {lvalue})
PseudospectralInt¶
-
psi4.PseudospectralInt.
basis
()¶ Python Library Documentation: property
The basis set on center one
-
psi4.PseudospectralInt.
basis1
()¶ Python Library Documentation: property
The basis set on center one
-
psi4.PseudospectralInt.
basis2
()¶ Python Library Documentation: property
The basis set on center two
-
psi4.PseudospectralInt.
compute_shell
()¶ Python Library Documentation: method compute_shell
compute_shell(...) unbound psi4.PseudospectralInt method
compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :
docstring
C++ signature :
void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
-
psi4.PseudospectralInt.
origin
()¶ Python Library Documentation: property
The origin about which the one body ints are being computed.
-
psi4.PseudospectralInt.
py_buffer
()¶ Python Library Documentation: property
docstring
-
psi4.PseudospectralInt.
py_buffer_object
()¶ Python Library Documentation: property
docstring
-
psi4.PseudospectralInt.
set_enable_pybuffer
()¶ Python Library Documentation: method set_enable_pybuffer
set_enable_pybuffer(...) unbound psi4.PseudospectralInt method
set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :
docstring
C++ signature :
void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)
PsiReturnType¶
-
psi4.PsiReturnType.
Balk
()¶ Python Library Documentation: PsiReturnType in module psi4 object
class PsiReturnType(Boost.Python.enum)
docstringMethod resolution order:PsiReturnTypeBoost.Python.enum__builtin__.int__builtin__.objectData and other attributes defined here:Balk = psi4.PsiReturnType.BalkEndLoop = psi4.PsiReturnType.EndLoopFailure = psi4.PsiReturnType.FailureSuccess = psi4.PsiReturnType.Successnames = {‘Balk’: psi4.PsiReturnType.Balk, ‘EndLoop’: psi4.PsiReturnTyp...values = {0: psi4.PsiReturnType.Success, 1: psi4.PsiReturnType.Failure...———————————————————————-Methods inherited from Boost.Python.enum:__repr__(...)x.__repr__() <==> repr(x)__str__(...)x.__str__() <==> str(x)———————————————————————-Data descriptors inherited from Boost.Python.enum:name———————————————————————-Methods inherited from __builtin__.int:__abs__(...)x.__abs__() <==> abs(x)__add__(...)x.__add__(y) <==> x+y__and__(...)x.__and__(y) <==> x&y__cmp__(...)x.__cmp__(y) <==> cmp(x,y)__coerce__(...)x.__coerce__(y) <==> coerce(x, y)__div__(...)x.__div__(y) <==> x/y__divmod__(...)x.__divmod__(y) <==> divmod(x, y)__float__(...)x.__float__() <==> float(x)__floordiv__(...)x.__floordiv__(y) <==> x//y__format__(...)__getattribute__(...)x.__getattribute__(‘name’) <==> x.name__getnewargs__(...)__hash__(...)x.__hash__() <==> hash(x)__hex__(...)x.__hex__() <==> hex(x)__index__(...)x[y:z] <==> x[y.__index__():z.__index__()]__int__(...)x.__int__() <==> int(x)__invert__(...)x.__invert__() <==> ~x__long__(...)x.__long__() <==> long(x)__lshift__(...)x.__lshift__(y) <==> x<<y__mod__(...)x.__mod__(y) <==> x%y__mul__(...)x.__mul__(y) <==> x*y__neg__(...)x.__neg__() <==> -x__nonzero__(...)x.__nonzero__() <==> x != 0__oct__(...)x.__oct__() <==> oct(x)__or__(...)x.__or__(y) <==> x|y__pos__(...)x.__pos__() <==> +x__pow__(...)x.__pow__(y[, z]) <==> pow(x, y[, z])__radd__(...)x.__radd__(y) <==> y+x__rand__(...)x.__rand__(y) <==> y&x__rdiv__(...)x.__rdiv__(y) <==> y/x__rdivmod__(...)x.__rdivmod__(y) <==> divmod(y, x)__rfloordiv__(...)x.__rfloordiv__(y) <==> y//x__rlshift__(...)x.__rlshift__(y) <==> y<<x__rmod__(...)x.__rmod__(y) <==> y%x__rmul__(...)x.__rmul__(y) <==> y*x__ror__(...)x.__ror__(y) <==> y|x__rpow__(...)y.__rpow__(x[, z]) <==> pow(x, y[, z])__rrshift__(...)x.__rrshift__(y) <==> y>>x__rshift__(...)x.__rshift__(y) <==> x>>y__rsub__(...)x.__rsub__(y) <==> y-x__rtruediv__(...)x.__rtruediv__(y) <==> y/x__rxor__(...)x.__rxor__(y) <==> y^x__sub__(...)x.__sub__(y) <==> x-y__truediv__(...)x.__truediv__(y) <==> x/y__trunc__(...)Truncating an Integral returns itself.__xor__(...)x.__xor__(y) <==> x^ybit_length(...)int.bit_length() -> intNumber of bits necessary to represent self in binary.>>> bin(37)‘0b100101’>>> (37).bit_length()6conjugate(...)Returns self, the complex conjugate of any int.———————————————————————-Data descriptors inherited from __builtin__.int:denominatorthe denominator of a rational number in lowest termsimagthe imaginary part of a complex numbernumeratorthe numerator of a rational number in lowest termsrealthe real part of a complex number———————————————————————-Data and other attributes inherited from __builtin__.int:__new__ = <built-in method __new__ of type object>T.__new__(S, ...) -> a new object with type S, a subtype of T
-
psi4.PsiReturnType.
EndLoop
()¶ Python Library Documentation: PsiReturnType in module psi4 object
class PsiReturnType(Boost.Python.enum)
docstringMethod resolution order:PsiReturnTypeBoost.Python.enum__builtin__.int__builtin__.objectData and other attributes defined here:Balk = psi4.PsiReturnType.BalkEndLoop = psi4.PsiReturnType.EndLoopFailure = psi4.PsiReturnType.FailureSuccess = psi4.PsiReturnType.Successnames = {‘Balk’: psi4.PsiReturnType.Balk, ‘EndLoop’: psi4.PsiReturnTyp...values = {0: psi4.PsiReturnType.Success, 1: psi4.PsiReturnType.Failure...———————————————————————-Methods inherited from Boost.Python.enum:__repr__(...)x.__repr__() <==> repr(x)__str__(...)x.__str__() <==> str(x)———————————————————————-Data descriptors inherited from Boost.Python.enum:name———————————————————————-Methods inherited from __builtin__.int:__abs__(...)x.__abs__() <==> abs(x)__add__(...)x.__add__(y) <==> x+y__and__(...)x.__and__(y) <==> x&y__cmp__(...)x.__cmp__(y) <==> cmp(x,y)__coerce__(...)x.__coerce__(y) <==> coerce(x, y)__div__(...)x.__div__(y) <==> x/y__divmod__(...)x.__divmod__(y) <==> divmod(x, y)__float__(...)x.__float__() <==> float(x)__floordiv__(...)x.__floordiv__(y) <==> x//y__format__(...)__getattribute__(...)x.__getattribute__(‘name’) <==> x.name__getnewargs__(...)__hash__(...)x.__hash__() <==> hash(x)__hex__(...)x.__hex__() <==> hex(x)__index__(...)x[y:z] <==> x[y.__index__():z.__index__()]__int__(...)x.__int__() <==> int(x)__invert__(...)x.__invert__() <==> ~x__long__(...)x.__long__() <==> long(x)__lshift__(...)x.__lshift__(y) <==> x<<y__mod__(...)x.__mod__(y) <==> x%y__mul__(...)x.__mul__(y) <==> x*y__neg__(...)x.__neg__() <==> -x__nonzero__(...)x.__nonzero__() <==> x != 0__oct__(...)x.__oct__() <==> oct(x)__or__(...)x.__or__(y) <==> x|y__pos__(...)x.__pos__() <==> +x__pow__(...)x.__pow__(y[, z]) <==> pow(x, y[, z])__radd__(...)x.__radd__(y) <==> y+x__rand__(...)x.__rand__(y) <==> y&x__rdiv__(...)x.__rdiv__(y) <==> y/x__rdivmod__(...)x.__rdivmod__(y) <==> divmod(y, x)__rfloordiv__(...)x.__rfloordiv__(y) <==> y//x__rlshift__(...)x.__rlshift__(y) <==> y<<x__rmod__(...)x.__rmod__(y) <==> y%x__rmul__(...)x.__rmul__(y) <==> y*x__ror__(...)x.__ror__(y) <==> y|x__rpow__(...)y.__rpow__(x[, z]) <==> pow(x, y[, z])__rrshift__(...)x.__rrshift__(y) <==> y>>x__rshift__(...)x.__rshift__(y) <==> x>>y__rsub__(...)x.__rsub__(y) <==> y-x__rtruediv__(...)x.__rtruediv__(y) <==> y/x__rxor__(...)x.__rxor__(y) <==> y^x__sub__(...)x.__sub__(y) <==> x-y__truediv__(...)x.__truediv__(y) <==> x/y__trunc__(...)Truncating an Integral returns itself.__xor__(...)x.__xor__(y) <==> x^ybit_length(...)int.bit_length() -> intNumber of bits necessary to represent self in binary.>>> bin(37)‘0b100101’>>> (37).bit_length()6conjugate(...)Returns self, the complex conjugate of any int.———————————————————————-Data descriptors inherited from __builtin__.int:denominatorthe denominator of a rational number in lowest termsimagthe imaginary part of a complex numbernumeratorthe numerator of a rational number in lowest termsrealthe real part of a complex number———————————————————————-Data and other attributes inherited from __builtin__.int:__new__ = <built-in method __new__ of type object>T.__new__(S, ...) -> a new object with type S, a subtype of T
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psi4.PsiReturnType.
Failure
()¶ Python Library Documentation: PsiReturnType in module psi4 object
class PsiReturnType(Boost.Python.enum)
docstringMethod resolution order:PsiReturnTypeBoost.Python.enum__builtin__.int__builtin__.objectData and other attributes defined here:Balk = psi4.PsiReturnType.BalkEndLoop = psi4.PsiReturnType.EndLoopFailure = psi4.PsiReturnType.FailureSuccess = psi4.PsiReturnType.Successnames = {‘Balk’: psi4.PsiReturnType.Balk, ‘EndLoop’: psi4.PsiReturnTyp...values = {0: psi4.PsiReturnType.Success, 1: psi4.PsiReturnType.Failure...———————————————————————-Methods inherited from Boost.Python.enum:__repr__(...)x.__repr__() <==> repr(x)__str__(...)x.__str__() <==> str(x)———————————————————————-Data descriptors inherited from Boost.Python.enum:name———————————————————————-Methods inherited from __builtin__.int:__abs__(...)x.__abs__() <==> abs(x)__add__(...)x.__add__(y) <==> x+y__and__(...)x.__and__(y) <==> x&y__cmp__(...)x.__cmp__(y) <==> cmp(x,y)__coerce__(...)x.__coerce__(y) <==> coerce(x, y)__div__(...)x.__div__(y) <==> x/y__divmod__(...)x.__divmod__(y) <==> divmod(x, y)__float__(...)x.__float__() <==> float(x)__floordiv__(...)x.__floordiv__(y) <==> x//y__format__(...)__getattribute__(...)x.__getattribute__(‘name’) <==> x.name__getnewargs__(...)__hash__(...)x.__hash__() <==> hash(x)__hex__(...)x.__hex__() <==> hex(x)__index__(...)x[y:z] <==> x[y.__index__():z.__index__()]__int__(...)x.__int__() <==> int(x)__invert__(...)x.__invert__() <==> ~x__long__(...)x.__long__() <==> long(x)__lshift__(...)x.__lshift__(y) <==> x<<y__mod__(...)x.__mod__(y) <==> x%y__mul__(...)x.__mul__(y) <==> x*y__neg__(...)x.__neg__() <==> -x__nonzero__(...)x.__nonzero__() <==> x != 0__oct__(...)x.__oct__() <==> oct(x)__or__(...)x.__or__(y) <==> x|y__pos__(...)x.__pos__() <==> +x__pow__(...)x.__pow__(y[, z]) <==> pow(x, y[, z])__radd__(...)x.__radd__(y) <==> y+x__rand__(...)x.__rand__(y) <==> y&x__rdiv__(...)x.__rdiv__(y) <==> y/x__rdivmod__(...)x.__rdivmod__(y) <==> divmod(y, x)__rfloordiv__(...)x.__rfloordiv__(y) <==> y//x__rlshift__(...)x.__rlshift__(y) <==> y<<x__rmod__(...)x.__rmod__(y) <==> y%x__rmul__(...)x.__rmul__(y) <==> y*x__ror__(...)x.__ror__(y) <==> y|x__rpow__(...)y.__rpow__(x[, z]) <==> pow(x, y[, z])__rrshift__(...)x.__rrshift__(y) <==> y>>x__rshift__(...)x.__rshift__(y) <==> x>>y__rsub__(...)x.__rsub__(y) <==> y-x__rtruediv__(...)x.__rtruediv__(y) <==> y/x__rxor__(...)x.__rxor__(y) <==> y^x__sub__(...)x.__sub__(y) <==> x-y__truediv__(...)x.__truediv__(y) <==> x/y__trunc__(...)Truncating an Integral returns itself.__xor__(...)x.__xor__(y) <==> x^ybit_length(...)int.bit_length() -> intNumber of bits necessary to represent self in binary.>>> bin(37)‘0b100101’>>> (37).bit_length()6conjugate(...)Returns self, the complex conjugate of any int.———————————————————————-Data descriptors inherited from __builtin__.int:denominatorthe denominator of a rational number in lowest termsimagthe imaginary part of a complex numbernumeratorthe numerator of a rational number in lowest termsrealthe real part of a complex number———————————————————————-Data and other attributes inherited from __builtin__.int:__new__ = <built-in method __new__ of type object>T.__new__(S, ...) -> a new object with type S, a subtype of T
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psi4.PsiReturnType.
Success
()¶ Python Library Documentation: PsiReturnType in module psi4 object
class PsiReturnType(Boost.Python.enum)
docstringMethod resolution order:PsiReturnTypeBoost.Python.enum__builtin__.int__builtin__.objectData and other attributes defined here:Balk = psi4.PsiReturnType.BalkEndLoop = psi4.PsiReturnType.EndLoopFailure = psi4.PsiReturnType.FailureSuccess = psi4.PsiReturnType.Successnames = {‘Balk’: psi4.PsiReturnType.Balk, ‘EndLoop’: psi4.PsiReturnTyp...values = {0: psi4.PsiReturnType.Success, 1: psi4.PsiReturnType.Failure...———————————————————————-Methods inherited from Boost.Python.enum:__repr__(...)x.__repr__() <==> repr(x)__str__(...)x.__str__() <==> str(x)———————————————————————-Data descriptors inherited from Boost.Python.enum:name———————————————————————-Methods inherited from __builtin__.int:__abs__(...)x.__abs__() <==> abs(x)__add__(...)x.__add__(y) <==> x+y__and__(...)x.__and__(y) <==> x&y__cmp__(...)x.__cmp__(y) <==> cmp(x,y)__coerce__(...)x.__coerce__(y) <==> coerce(x, y)__div__(...)x.__div__(y) <==> x/y__divmod__(...)x.__divmod__(y) <==> divmod(x, y)__float__(...)x.__float__() <==> float(x)__floordiv__(...)x.__floordiv__(y) <==> x//y__format__(...)__getattribute__(...)x.__getattribute__(‘name’) <==> x.name__getnewargs__(...)__hash__(...)x.__hash__() <==> hash(x)__hex__(...)x.__hex__() <==> hex(x)__index__(...)x[y:z] <==> x[y.__index__():z.__index__()]__int__(...)x.__int__() <==> int(x)__invert__(...)x.__invert__() <==> ~x__long__(...)x.__long__() <==> long(x)__lshift__(...)x.__lshift__(y) <==> x<<y__mod__(...)x.__mod__(y) <==> x%y__mul__(...)x.__mul__(y) <==> x*y__neg__(...)x.__neg__() <==> -x__nonzero__(...)x.__nonzero__() <==> x != 0__oct__(...)x.__oct__() <==> oct(x)__or__(...)x.__or__(y) <==> x|y__pos__(...)x.__pos__() <==> +x__pow__(...)x.__pow__(y[, z]) <==> pow(x, y[, z])__radd__(...)x.__radd__(y) <==> y+x__rand__(...)x.__rand__(y) <==> y&x__rdiv__(...)x.__rdiv__(y) <==> y/x__rdivmod__(...)x.__rdivmod__(y) <==> divmod(y, x)__rfloordiv__(...)x.__rfloordiv__(y) <==> y//x__rlshift__(...)x.__rlshift__(y) <==> y<<x__rmod__(...)x.__rmod__(y) <==> y%x__rmul__(...)x.__rmul__(y) <==> y*x__ror__(...)x.__ror__(y) <==> y|x__rpow__(...)y.__rpow__(x[, z]) <==> pow(x, y[, z])__rrshift__(...)x.__rrshift__(y) <==> y>>x__rshift__(...)x.__rshift__(y) <==> x>>y__rsub__(...)x.__rsub__(y) <==> y-x__rtruediv__(...)x.__rtruediv__(y) <==> y/x__rxor__(...)x.__rxor__(y) <==> y^x__sub__(...)x.__sub__(y) <==> x-y__truediv__(...)x.__truediv__(y) <==> x/y__trunc__(...)Truncating an Integral returns itself.__xor__(...)x.__xor__(y) <==> x^ybit_length(...)int.bit_length() -> intNumber of bits necessary to represent self in binary.>>> bin(37)‘0b100101’>>> (37).bit_length()6conjugate(...)Returns self, the complex conjugate of any int.———————————————————————-Data descriptors inherited from __builtin__.int:denominatorthe denominator of a rational number in lowest termsimagthe imaginary part of a complex numbernumeratorthe numerator of a rational number in lowest termsrealthe real part of a complex number———————————————————————-Data and other attributes inherited from __builtin__.int:__new__ = <built-in method __new__ of type object>T.__new__(S, ...) -> a new object with type S, a subtype of T
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psi4.PsiReturnType.
bit_length
()¶ Python Library Documentation: method_descriptor
bit_length(...)
int.bit_length() -> int
Number of bits necessary to represent self in binary.
>>> bin(37)
‘0b100101’
>>> (37).bit_length()
6
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psi4.PsiReturnType.
conjugate
()¶ Python Library Documentation: method_descriptor
conjugate(...)
Returns self, the complex conjugate of any int.
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psi4.PsiReturnType.
denominator
()¶ Python Library Documentation: getset descriptor __builtin__.int.denominator
denominator
the denominator of a rational number in lowest terms
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psi4.PsiReturnType.
imag
()¶ Python Library Documentation: getset descriptor __builtin__.int.imag
imag
the imaginary part of a complex number
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psi4.PsiReturnType.
name
()¶ Python Library Documentation: member descriptor Boost.Python.enum.name
name
-
psi4.PsiReturnType.
names
()¶ Python Library Documentation: dict object
class dict(object)
dict() -> new empty dictionarydict(mapping) -> new dictionary initialized from a mapping object’s(key, value) pairsdict(iterable) -> new dictionary initialized as if via:d = {}for k, v in iterable:d[k] = vdict(**kwargs) -> new dictionary initialized with the name=value pairsin the keyword argument list. For example: dict(one=1, two=2)Methods defined here:__cmp__(...)x.__cmp__(y) <==> cmp(x,y)__contains__(...)D.__contains__(k) -> True if D has a key k, else False__delitem__(...)x.__delitem__(y) <==> del x[y]__eq__(...)x.__eq__(y) <==> x==y__ge__(...)x.__ge__(y) <==> x>=y__getattribute__(...)x.__getattribute__(‘name’) <==> x.name__getitem__(...)x.__getitem__(y) <==> x[y]__gt__(...)x.__gt__(y) <==> x>y__init__(...)x.__init__(...) initializes x; see help(type(x)) for signature__iter__(...)x.__iter__() <==> iter(x)__le__(...)x.__le__(y) <==> x<=y__len__(...)x.__len__() <==> len(x)__lt__(...)x.__lt__(y) <==> x<y__ne__(...)x.__ne__(y) <==> x!=y__repr__(...)x.__repr__() <==> repr(x)__setitem__(...)x.__setitem__(i, y) <==> x[i]=y__sizeof__(...)D.__sizeof__() -> size of D in memory, in bytesclear(...)D.clear() -> None. Remove all items from D.copy(...)D.copy() -> a shallow copy of Dfromkeys(...)dict.fromkeys(S[,v]) -> New dict with keys from S and values equal to v.v defaults to None.get(...)D.get(k[,d]) -> D[k] if k in D, else d. d defaults to None.has_key(...)D.has_key(k) -> True if D has a key k, else Falseitems(...)D.items() -> list of D’s (key, value) pairs, as 2-tuplesiteritems(...)D.iteritems() -> an iterator over the (key, value) items of Diterkeys(...)D.iterkeys() -> an iterator over the keys of Ditervalues(...)D.itervalues() -> an iterator over the values of Dkeys(...)D.keys() -> list of D’s keyspop(...)D.pop(k[,d]) -> v, remove specified key and return the corresponding value.If key is not found, d is returned if given, otherwise KeyError is raisedpopitem(...)D.popitem() -> (k, v), remove and return some (key, value) pair as a2-tuple; but raise KeyError if D is empty.setdefault(...)D.setdefault(k[,d]) -> D.get(k,d), also set D[k]=d if k not in Dupdate(...)D.update([E, ]**F) -> None. Update D from dict/iterable E and F.If E present and has a .keys() method, does: for k in E: D[k] = E[k]If E present and lacks .keys() method, does: for (k, v) in E: D[k] = vIn either case, this is followed by: for k in F: D[k] = F[k]values(...)D.values() -> list of D’s valuesviewitems(...)D.viewitems() -> a set-like object providing a view on D’s itemsviewkeys(...)D.viewkeys() -> a set-like object providing a view on D’s keysviewvalues(...)D.viewvalues() -> an object providing a view on D’s values———————————————————————-Data and other attributes defined here:__hash__ = None__new__ = <built-in method __new__ of type object>T.__new__(S, ...) -> a new object with type S, a subtype of T
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psi4.PsiReturnType.
numerator
()¶ Python Library Documentation: getset descriptor __builtin__.int.numerator
numerator
the numerator of a rational number in lowest terms
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psi4.PsiReturnType.
real
()¶ Python Library Documentation: getset descriptor __builtin__.int.real
real
the real part of a complex number
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psi4.PsiReturnType.
values
()¶ Python Library Documentation: dict object
class dict(object)
dict() -> new empty dictionarydict(mapping) -> new dictionary initialized from a mapping object’s(key, value) pairsdict(iterable) -> new dictionary initialized as if via:d = {}for k, v in iterable:d[k] = vdict(**kwargs) -> new dictionary initialized with the name=value pairsin the keyword argument list. For example: dict(one=1, two=2)Methods defined here:__cmp__(...)x.__cmp__(y) <==> cmp(x,y)__contains__(...)D.__contains__(k) -> True if D has a key k, else False__delitem__(...)x.__delitem__(y) <==> del x[y]__eq__(...)x.__eq__(y) <==> x==y__ge__(...)x.__ge__(y) <==> x>=y__getattribute__(...)x.__getattribute__(‘name’) <==> x.name__getitem__(...)x.__getitem__(y) <==> x[y]__gt__(...)x.__gt__(y) <==> x>y__init__(...)x.__init__(...) initializes x; see help(type(x)) for signature__iter__(...)x.__iter__() <==> iter(x)__le__(...)x.__le__(y) <==> x<=y__len__(...)x.__len__() <==> len(x)__lt__(...)x.__lt__(y) <==> x<y__ne__(...)x.__ne__(y) <==> x!=y__repr__(...)x.__repr__() <==> repr(x)__setitem__(...)x.__setitem__(i, y) <==> x[i]=y__sizeof__(...)D.__sizeof__() -> size of D in memory, in bytesclear(...)D.clear() -> None. Remove all items from D.copy(...)D.copy() -> a shallow copy of Dfromkeys(...)dict.fromkeys(S[,v]) -> New dict with keys from S and values equal to v.v defaults to None.get(...)D.get(k[,d]) -> D[k] if k in D, else d. d defaults to None.has_key(...)D.has_key(k) -> True if D has a key k, else Falseitems(...)D.items() -> list of D’s (key, value) pairs, as 2-tuplesiteritems(...)D.iteritems() -> an iterator over the (key, value) items of Diterkeys(...)D.iterkeys() -> an iterator over the keys of Ditervalues(...)D.itervalues() -> an iterator over the values of Dkeys(...)D.keys() -> list of D’s keyspop(...)D.pop(k[,d]) -> v, remove specified key and return the corresponding value.If key is not found, d is returned if given, otherwise KeyError is raisedpopitem(...)D.popitem() -> (k, v), remove and return some (key, value) pair as a2-tuple; but raise KeyError if D is empty.setdefault(...)D.setdefault(k[,d]) -> D.get(k,d), also set D[k]=d if k not in Dupdate(...)D.update([E, ]**F) -> None. Update D from dict/iterable E and F.If E present and has a .keys() method, does: for k in E: D[k] = E[k]If E present and lacks .keys() method, does: for (k, v) in E: D[k] = vIn either case, this is followed by: for k in F: D[k] = F[k]values(...)D.values() -> list of D’s valuesviewitems(...)D.viewitems() -> a set-like object providing a view on D’s itemsviewkeys(...)D.viewkeys() -> a set-like object providing a view on D’s keysviewvalues(...)D.viewvalues() -> an object providing a view on D’s values———————————————————————-Data and other attributes defined here:__hash__ = None__new__ = <built-in method __new__ of type object>T.__new__(S, ...) -> a new object with type S, a subtype of T
Psi_Numpy_Interface¶
QuadrupoleInt¶
-
psi4.QuadrupoleInt.
basis
()¶ Python Library Documentation: property
The basis set on center one
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psi4.QuadrupoleInt.
basis1
()¶ Python Library Documentation: property
The basis set on center one
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psi4.QuadrupoleInt.
basis2
()¶ Python Library Documentation: property
The basis set on center two
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psi4.QuadrupoleInt.
compute_shell
()¶ Python Library Documentation: method compute_shell
compute_shell(...) unbound psi4.QuadrupoleInt method
compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :
docstring
C++ signature :
void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
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psi4.QuadrupoleInt.
origin
()¶ Python Library Documentation: property
The origin about which the one body ints are being computed.
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psi4.QuadrupoleInt.
py_buffer
()¶ Python Library Documentation: property
docstring
-
psi4.QuadrupoleInt.
py_buffer_object
()¶ Python Library Documentation: property
docstring
-
psi4.QuadrupoleInt.
set_enable_pybuffer
()¶ Python Library Documentation: method set_enable_pybuffer
set_enable_pybuffer(...) unbound psi4.QuadrupoleInt method
set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :
docstring
C++ signature :
void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)
RHF¶
-
psi4.RHF.
Ca
()¶ Python Library Documentation: method Ca
Ca(...) unbound psi4.RHF method
Ca( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Ca(N3psi12WavefunctionE {lvalue})
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psi4.RHF.
Ca_subset
()¶ Python Library Documentation: method Ca_subset
Ca_subset(...) unbound psi4.RHF method
Ca_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Ca_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
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psi4.RHF.
Cb
()¶ Python Library Documentation: method Cb
Cb(...) unbound psi4.RHF method
Cb( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Cb(N3psi12WavefunctionE {lvalue})
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psi4.RHF.
Cb_subset
()¶ Python Library Documentation: method Cb_subset
Cb_subset(...) unbound psi4.RHF method
Cb_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Cb_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
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psi4.RHF.
Da
()¶ Python Library Documentation: method Da
Da(...) unbound psi4.RHF method
Da( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Da(N3psi12WavefunctionE {lvalue})
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psi4.RHF.
Db
()¶ Python Library Documentation: method Db
Db(...) unbound psi4.RHF method
Db( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Db(N3psi12WavefunctionE {lvalue})
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psi4.RHF.
Fa
()¶ Python Library Documentation: method Fa
Fa(...) unbound psi4.RHF method
Fa( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Fa(N3psi12WavefunctionE {lvalue})
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psi4.RHF.
Fb
()¶ Python Library Documentation: method Fb
Fb(...) unbound psi4.RHF method
Fb( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Fb(N3psi12WavefunctionE {lvalue})
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psi4.RHF.
X
()¶ Python Library Documentation: method X
X(...) unbound psi4.RHF method
X( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE X(N3psi12WavefunctionE {lvalue})
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psi4.RHF.
add_postiteration_callback
()¶ Python Library Documentation: method add_postiteration_callback
add_postiteration_callback(...) unbound psi4.RHF method
add_postiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :
docstring
C++ signature :
void add_postiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
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psi4.RHF.
add_preiteration_callback
()¶ Python Library Documentation: method add_preiteration_callback
add_preiteration_callback(...) unbound psi4.RHF method
add_preiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :
docstring
C++ signature :
void add_preiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
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psi4.RHF.
alpha_orbital_space
()¶ Python Library Documentation: method alpha_orbital_space
alpha_orbital_space(...) unbound psi4.RHF method
alpha_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :
docstring
C++ signature :
N3psi12OrbitalSpaceE alpha_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
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psi4.RHF.
aotoso
()¶ Python Library Documentation: method aotoso
aotoso(...) unbound psi4.RHF method
aotoso( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE aotoso(N3psi12WavefunctionE {lvalue})
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psi4.RHF.
atomic_point_charges
()¶ Python Library Documentation: method atomic_point_charges
atomic_point_charges(...) unbound psi4.RHF method
atomic_point_charges( (Wavefunction)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE atomic_point_charges(N3psi12WavefunctionE {lvalue})
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psi4.RHF.
basisset
()¶ Python Library Documentation: method basisset
basisset(...) unbound psi4.RHF method
basisset( (Wavefunction)arg1) -> BasisSet :
docstring
C++ signature :
N5boost10shared_ptrIN3psi8BasisSetEEE basisset(N3psi12WavefunctionE {lvalue})
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psi4.RHF.
beta_orbital_space
()¶ Python Library Documentation: method beta_orbital_space
beta_orbital_space(...) unbound psi4.RHF method
beta_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :
docstring
C++ signature :
N3psi12OrbitalSpaceE beta_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
-
psi4.RHF.
compute_energy
()¶ Python Library Documentation: method compute_energy
compute_energy(...) unbound psi4.RHF method
compute_energy( (Wavefunction)arg1) -> float :
docstring
C++ signature :
d compute_energy(N3psi12WavefunctionE {lvalue})
-
psi4.RHF.
compute_gradient
()¶ Python Library Documentation: method compute_gradient
compute_gradient(...) unbound psi4.RHF method
compute_gradient( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE compute_gradient(N3psi12WavefunctionE {lvalue})
-
psi4.RHF.
deep_copy
()¶ Python Library Documentation: method deep_copy
deep_copy(...) unbound psi4.RHF method
deep_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
docstring
C++ signature :
void deep_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.RHF.
doccpi
()¶ Python Library Documentation: method doccpi
doccpi(...) unbound psi4.RHF method
doccpi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE doccpi(N3psi12WavefunctionE {lvalue})
-
psi4.RHF.
energy
()¶ Python Library Documentation: method energy
energy(...) unbound psi4.RHF method
energy( (Wavefunction)arg1) -> float :
docstring
C++ signature :
d energy(N3psi12WavefunctionE {lvalue})
-
psi4.RHF.
epsilon_a
()¶ Python Library Documentation: method epsilon_a
epsilon_a(...) unbound psi4.RHF method
epsilon_a( (Wavefunction)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE epsilon_a(N3psi12WavefunctionE {lvalue})
-
psi4.RHF.
epsilon_a_subset
()¶ Python Library Documentation: method epsilon_a_subset
epsilon_a_subset(...) unbound psi4.RHF method
epsilon_a_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE epsilon_a_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
-
psi4.RHF.
epsilon_b
()¶ Python Library Documentation: method epsilon_b
epsilon_b(...) unbound psi4.RHF method
epsilon_b( (Wavefunction)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE epsilon_b(N3psi12WavefunctionE {lvalue})
-
psi4.RHF.
epsilon_b_subset
()¶ Python Library Documentation: method epsilon_b_subset
epsilon_b_subset(...) unbound psi4.RHF method
epsilon_b_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE epsilon_b_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
-
psi4.RHF.
frequencies
()¶ Python Library Documentation: method frequencies
frequencies(...) unbound psi4.RHF method
frequencies( (Wavefunction)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE frequencies(N3psi12WavefunctionE {lvalue})
-
psi4.RHF.
frzcpi
()¶ Python Library Documentation: method frzcpi
frzcpi(...) unbound psi4.RHF method
frzcpi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE frzcpi(N3psi12WavefunctionE {lvalue})
-
psi4.RHF.
frzvpi
()¶ Python Library Documentation: method frzvpi
frzvpi(...) unbound psi4.RHF method
frzvpi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE frzvpi(N3psi12WavefunctionE {lvalue})
-
psi4.RHF.
gradient
()¶ Python Library Documentation: method gradient
gradient(...) unbound psi4.RHF method
gradient( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE gradient(N3psi12WavefunctionE {lvalue})
-
psi4.RHF.
hessian
()¶ Python Library Documentation: method hessian
hessian(...) unbound psi4.RHF method
hessian( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE hessian(N3psi12WavefunctionE {lvalue})
-
psi4.RHF.
molecule
()¶ Python Library Documentation: method molecule
molecule(...) unbound psi4.RHF method
molecule( (Wavefunction)arg1) -> Molecule :
docstring
C++ signature :
N5boost10shared_ptrIN3psi8MoleculeEEE molecule(N3psi12WavefunctionE {lvalue})
-
psi4.RHF.
nalpha
()¶ Python Library Documentation: method nalpha
nalpha(...) unbound psi4.RHF method
nalpha( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nalpha(N3psi12WavefunctionE {lvalue})nalpha( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nalpha(N3psi12WavefunctionE {lvalue})
-
psi4.RHF.
nalphapi
()¶ Python Library Documentation: method nalphapi
nalphapi(...) unbound psi4.RHF method
nalphapi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE nalphapi(N3psi12WavefunctionE {lvalue})
-
psi4.RHF.
name
()¶ Python Library Documentation: method name
name(...) unbound psi4.RHF method
name( (Wavefunction)arg1) -> str :
The level of theory this wavefunction corresponds to.
C++ signature :
Ss name(N3psi12WavefunctionE {lvalue})
-
psi4.RHF.
nbeta
()¶ Python Library Documentation: method nbeta
nbeta(...) unbound psi4.RHF method
nbeta( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nbeta(N3psi12WavefunctionE {lvalue})nbeta( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nbeta(N3psi12WavefunctionE {lvalue})
-
psi4.RHF.
nbetapi
()¶ Python Library Documentation: method nbetapi
nbetapi(...) unbound psi4.RHF method
nbetapi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE nbetapi(N3psi12WavefunctionE {lvalue})
-
psi4.RHF.
nfrzc
()¶ Python Library Documentation: method nfrzc
nfrzc(...) unbound psi4.RHF method
nfrzc( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nfrzc(N3psi12WavefunctionE {lvalue})
-
psi4.RHF.
nirrep
()¶ Python Library Documentation: method nirrep
nirrep(...) unbound psi4.RHF method
nirrep( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nirrep(N3psi12WavefunctionE {lvalue})
-
psi4.RHF.
nmo
()¶ Python Library Documentation: method nmo
nmo(...) unbound psi4.RHF method
nmo( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nmo(N3psi12WavefunctionE {lvalue})
-
psi4.RHF.
nmopi
()¶ Python Library Documentation: method nmopi
nmopi(...) unbound psi4.RHF method
nmopi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE nmopi(N3psi12WavefunctionE {lvalue})
-
psi4.RHF.
normalmodes
()¶ Python Library Documentation: method normalmodes
normalmodes(...) unbound psi4.RHF method
normalmodes( (Wavefunction)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE normalmodes(N3psi12WavefunctionE {lvalue})
-
psi4.RHF.
nso
()¶ Python Library Documentation: method nso
nso(...) unbound psi4.RHF method
nso( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nso(N3psi12WavefunctionE {lvalue})
-
psi4.RHF.
nsopi
()¶ Python Library Documentation: method nsopi
nsopi(...) unbound psi4.RHF method
nsopi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE nsopi(N3psi12WavefunctionE {lvalue})
-
psi4.RHF.
occupation_a
()¶ Python Library Documentation: method occupation_a
occupation_a(...) unbound psi4.RHF method
occupation_a( (HF)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE occupation_a(N3psi3scf2HFE {lvalue})
-
psi4.RHF.
occupation_b
()¶ Python Library Documentation: method occupation_b
occupation_b(...) unbound psi4.RHF method
occupation_b( (HF)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE occupation_b(N3psi3scf2HFE {lvalue})
-
psi4.RHF.
reference_wavefunction
()¶ Python Library Documentation: method reference_wavefunction
reference_wavefunction(...) unbound psi4.RHF method
reference_wavefunction( (Wavefunction)arg1) -> Wavefunction :
docstring
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE reference_wavefunction(N3psi12WavefunctionE {lvalue})
-
psi4.RHF.
same_a_b_dens
()¶ Python Library Documentation: method same_a_b_dens
same_a_b_dens(...) unbound psi4.RHF method
same_a_b_dens( (Wavefunction)arg1) -> bool :
docstring
C++ signature :
b same_a_b_dens(N3psi12WavefunctionE {lvalue})
-
psi4.RHF.
same_a_b_orbs
()¶ Python Library Documentation: method same_a_b_orbs
same_a_b_orbs(...) unbound psi4.RHF method
same_a_b_orbs( (Wavefunction)arg1) -> bool :
docstring
C++ signature :
b same_a_b_orbs(N3psi12WavefunctionE {lvalue})
-
psi4.RHF.
semicanonicalize
()¶ Python Library Documentation: method semicanonicalize
semicanonicalize(...) unbound psi4.RHF method
semicanonicalize( (HF)arg1) -> None :
docstring
C++ signature :
void semicanonicalize(N3psi3scf2HFE {lvalue})
-
psi4.RHF.
set_frequencies
()¶ Python Library Documentation: method set_frequencies
set_frequencies(...) unbound psi4.RHF method
set_frequencies( (Wavefunction)arg1, (Vector)arg2) -> None :
docstring
C++ signature :
void set_frequencies(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6VectorEEE {lvalue})
-
psi4.RHF.
set_gradient
()¶ Python Library Documentation: method set_gradient
set_gradient(...) unbound psi4.RHF method
set_gradient( (Wavefunction)arg1, (Matrix)arg2) -> None :
docstring
C++ signature :
void set_gradient(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
-
psi4.RHF.
set_hessian
()¶ Python Library Documentation: method set_hessian
set_hessian(...) unbound psi4.RHF method
set_hessian( (Wavefunction)arg1, (Matrix)arg2) -> None :
docstring
C++ signature :
void set_hessian(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
-
psi4.RHF.
set_reference_wavefunction
()¶ Python Library Documentation: method set_reference_wavefunction
set_reference_wavefunction(...) unbound psi4.RHF method
set_reference_wavefunction( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
docstring
C++ signature :
void set_reference_wavefunction(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.RHF.
shallow_copy
()¶ Python Library Documentation: method shallow_copy
shallow_copy(...) unbound psi4.RHF method
shallow_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
docstring
C++ signature :
void shallow_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.RHF.
sobasisset
()¶ Python Library Documentation: method sobasisset
sobasisset(...) unbound psi4.RHF method
sobasisset( (Wavefunction)arg1) -> SOBasisSet :
docstring
C++ signature :
N5boost10shared_ptrIN3psi10SOBasisSetEEE sobasisset(N3psi12WavefunctionE {lvalue})
-
psi4.RHF.
soccpi
()¶ Python Library Documentation: method soccpi
soccpi(...) unbound psi4.RHF method
soccpi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE soccpi(N3psi12WavefunctionE {lvalue})
ROHF¶
-
psi4.ROHF.
Ca
()¶ Python Library Documentation: method Ca
Ca(...) unbound psi4.ROHF method
Ca( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Ca(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
Ca_subset
()¶ Python Library Documentation: method Ca_subset
Ca_subset(...) unbound psi4.ROHF method
Ca_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Ca_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
-
psi4.ROHF.
Cb
()¶ Python Library Documentation: method Cb
Cb(...) unbound psi4.ROHF method
Cb( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Cb(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
Cb_subset
()¶ Python Library Documentation: method Cb_subset
Cb_subset(...) unbound psi4.ROHF method
Cb_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Cb_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
-
psi4.ROHF.
Da
()¶ Python Library Documentation: method Da
Da(...) unbound psi4.ROHF method
Da( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Da(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
Db
()¶ Python Library Documentation: method Db
Db(...) unbound psi4.ROHF method
Db( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Db(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
Fa
()¶ Python Library Documentation: method Fa
Fa(...) unbound psi4.ROHF method
Fa( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Fa(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
Fb
()¶ Python Library Documentation: method Fb
Fb(...) unbound psi4.ROHF method
Fb( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Fb(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
X
()¶ Python Library Documentation: method X
X(...) unbound psi4.ROHF method
X( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE X(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
add_postiteration_callback
()¶ Python Library Documentation: method add_postiteration_callback
add_postiteration_callback(...) unbound psi4.ROHF method
add_postiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :
docstring
C++ signature :
void add_postiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
-
psi4.ROHF.
add_preiteration_callback
()¶ Python Library Documentation: method add_preiteration_callback
add_preiteration_callback(...) unbound psi4.ROHF method
add_preiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :
docstring
C++ signature :
void add_preiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
-
psi4.ROHF.
alpha_orbital_space
()¶ Python Library Documentation: method alpha_orbital_space
alpha_orbital_space(...) unbound psi4.ROHF method
alpha_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :
docstring
C++ signature :
N3psi12OrbitalSpaceE alpha_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
-
psi4.ROHF.
aotoso
()¶ Python Library Documentation: method aotoso
aotoso(...) unbound psi4.ROHF method
aotoso( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE aotoso(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
atomic_point_charges
()¶ Python Library Documentation: method atomic_point_charges
atomic_point_charges(...) unbound psi4.ROHF method
atomic_point_charges( (Wavefunction)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE atomic_point_charges(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
basisset
()¶ Python Library Documentation: method basisset
basisset(...) unbound psi4.ROHF method
basisset( (Wavefunction)arg1) -> BasisSet :
docstring
C++ signature :
N5boost10shared_ptrIN3psi8BasisSetEEE basisset(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
beta_orbital_space
()¶ Python Library Documentation: method beta_orbital_space
beta_orbital_space(...) unbound psi4.ROHF method
beta_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :
docstring
C++ signature :
N3psi12OrbitalSpaceE beta_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
-
psi4.ROHF.
compute_energy
()¶ Python Library Documentation: method compute_energy
compute_energy(...) unbound psi4.ROHF method
compute_energy( (Wavefunction)arg1) -> float :
docstring
C++ signature :
d compute_energy(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
compute_gradient
()¶ Python Library Documentation: method compute_gradient
compute_gradient(...) unbound psi4.ROHF method
compute_gradient( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE compute_gradient(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
deep_copy
()¶ Python Library Documentation: method deep_copy
deep_copy(...) unbound psi4.ROHF method
deep_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
docstring
C++ signature :
void deep_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.ROHF.
doccpi
()¶ Python Library Documentation: method doccpi
doccpi(...) unbound psi4.ROHF method
doccpi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE doccpi(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
energy
()¶ Python Library Documentation: method energy
energy(...) unbound psi4.ROHF method
energy( (Wavefunction)arg1) -> float :
docstring
C++ signature :
d energy(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
epsilon_a
()¶ Python Library Documentation: method epsilon_a
epsilon_a(...) unbound psi4.ROHF method
epsilon_a( (Wavefunction)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE epsilon_a(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
epsilon_a_subset
()¶ Python Library Documentation: method epsilon_a_subset
epsilon_a_subset(...) unbound psi4.ROHF method
epsilon_a_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE epsilon_a_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
-
psi4.ROHF.
epsilon_b
()¶ Python Library Documentation: method epsilon_b
epsilon_b(...) unbound psi4.ROHF method
epsilon_b( (Wavefunction)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE epsilon_b(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
epsilon_b_subset
()¶ Python Library Documentation: method epsilon_b_subset
epsilon_b_subset(...) unbound psi4.ROHF method
epsilon_b_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE epsilon_b_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
-
psi4.ROHF.
frequencies
()¶ Python Library Documentation: method frequencies
frequencies(...) unbound psi4.ROHF method
frequencies( (Wavefunction)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE frequencies(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
frzcpi
()¶ Python Library Documentation: method frzcpi
frzcpi(...) unbound psi4.ROHF method
frzcpi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE frzcpi(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
frzvpi
()¶ Python Library Documentation: method frzvpi
frzvpi(...) unbound psi4.ROHF method
frzvpi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE frzvpi(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
gradient
()¶ Python Library Documentation: method gradient
gradient(...) unbound psi4.ROHF method
gradient( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE gradient(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
hessian
()¶ Python Library Documentation: method hessian
hessian(...) unbound psi4.ROHF method
hessian( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE hessian(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
moFa
()¶ Python Library Documentation: method moFa
moFa(...) unbound psi4.ROHF method
moFa( (ROHF)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE moFa(N3psi3scf4ROHFE {lvalue})
-
psi4.ROHF.
moFb
()¶ Python Library Documentation: method moFb
moFb(...) unbound psi4.ROHF method
moFb( (ROHF)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE moFb(N3psi3scf4ROHFE {lvalue})
-
psi4.ROHF.
moFeff
()¶ Python Library Documentation: method moFeff
moFeff(...) unbound psi4.ROHF method
moFeff( (ROHF)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE moFeff(N3psi3scf4ROHFE {lvalue})
-
psi4.ROHF.
molecule
()¶ Python Library Documentation: method molecule
molecule(...) unbound psi4.ROHF method
molecule( (Wavefunction)arg1) -> Molecule :
docstring
C++ signature :
N5boost10shared_ptrIN3psi8MoleculeEEE molecule(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
nalpha
()¶ Python Library Documentation: method nalpha
nalpha(...) unbound psi4.ROHF method
nalpha( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nalpha(N3psi12WavefunctionE {lvalue})nalpha( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nalpha(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
nalphapi
()¶ Python Library Documentation: method nalphapi
nalphapi(...) unbound psi4.ROHF method
nalphapi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE nalphapi(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
name
()¶ Python Library Documentation: method name
name(...) unbound psi4.ROHF method
name( (Wavefunction)arg1) -> str :
The level of theory this wavefunction corresponds to.
C++ signature :
Ss name(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
nbeta
()¶ Python Library Documentation: method nbeta
nbeta(...) unbound psi4.ROHF method
nbeta( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nbeta(N3psi12WavefunctionE {lvalue})nbeta( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nbeta(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
nbetapi
()¶ Python Library Documentation: method nbetapi
nbetapi(...) unbound psi4.ROHF method
nbetapi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE nbetapi(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
nfrzc
()¶ Python Library Documentation: method nfrzc
nfrzc(...) unbound psi4.ROHF method
nfrzc( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nfrzc(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
nirrep
()¶ Python Library Documentation: method nirrep
nirrep(...) unbound psi4.ROHF method
nirrep( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nirrep(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
nmo
()¶ Python Library Documentation: method nmo
nmo(...) unbound psi4.ROHF method
nmo( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nmo(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
nmopi
()¶ Python Library Documentation: method nmopi
nmopi(...) unbound psi4.ROHF method
nmopi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE nmopi(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
normalmodes
()¶ Python Library Documentation: method normalmodes
normalmodes(...) unbound psi4.ROHF method
normalmodes( (Wavefunction)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE normalmodes(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
nso
()¶ Python Library Documentation: method nso
nso(...) unbound psi4.ROHF method
nso( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nso(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
nsopi
()¶ Python Library Documentation: method nsopi
nsopi(...) unbound psi4.ROHF method
nsopi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE nsopi(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
occupation_a
()¶ Python Library Documentation: method occupation_a
occupation_a(...) unbound psi4.ROHF method
occupation_a( (HF)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE occupation_a(N3psi3scf2HFE {lvalue})
-
psi4.ROHF.
occupation_b
()¶ Python Library Documentation: method occupation_b
occupation_b(...) unbound psi4.ROHF method
occupation_b( (HF)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE occupation_b(N3psi3scf2HFE {lvalue})
-
psi4.ROHF.
reference_wavefunction
()¶ Python Library Documentation: method reference_wavefunction
reference_wavefunction(...) unbound psi4.ROHF method
reference_wavefunction( (Wavefunction)arg1) -> Wavefunction :
docstring
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE reference_wavefunction(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
same_a_b_dens
()¶ Python Library Documentation: method same_a_b_dens
same_a_b_dens(...) unbound psi4.ROHF method
same_a_b_dens( (Wavefunction)arg1) -> bool :
docstring
C++ signature :
b same_a_b_dens(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
same_a_b_orbs
()¶ Python Library Documentation: method same_a_b_orbs
same_a_b_orbs(...) unbound psi4.ROHF method
same_a_b_orbs( (Wavefunction)arg1) -> bool :
docstring
C++ signature :
b same_a_b_orbs(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
semicanonicalize
()¶ Python Library Documentation: method semicanonicalize
semicanonicalize(...) unbound psi4.ROHF method
semicanonicalize( (HF)arg1) -> None :
docstring
C++ signature :
void semicanonicalize(N3psi3scf2HFE {lvalue})
-
psi4.ROHF.
set_frequencies
()¶ Python Library Documentation: method set_frequencies
set_frequencies(...) unbound psi4.ROHF method
set_frequencies( (Wavefunction)arg1, (Vector)arg2) -> None :
docstring
C++ signature :
void set_frequencies(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6VectorEEE {lvalue})
-
psi4.ROHF.
set_gradient
()¶ Python Library Documentation: method set_gradient
set_gradient(...) unbound psi4.ROHF method
set_gradient( (Wavefunction)arg1, (Matrix)arg2) -> None :
docstring
C++ signature :
void set_gradient(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
-
psi4.ROHF.
set_hessian
()¶ Python Library Documentation: method set_hessian
set_hessian(...) unbound psi4.ROHF method
set_hessian( (Wavefunction)arg1, (Matrix)arg2) -> None :
docstring
C++ signature :
void set_hessian(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
-
psi4.ROHF.
set_reference_wavefunction
()¶ Python Library Documentation: method set_reference_wavefunction
set_reference_wavefunction(...) unbound psi4.ROHF method
set_reference_wavefunction( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
docstring
C++ signature :
void set_reference_wavefunction(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.ROHF.
shallow_copy
()¶ Python Library Documentation: method shallow_copy
shallow_copy(...) unbound psi4.ROHF method
shallow_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
docstring
C++ signature :
void shallow_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.ROHF.
sobasisset
()¶ Python Library Documentation: method sobasisset
sobasisset(...) unbound psi4.ROHF method
sobasisset( (Wavefunction)arg1) -> SOBasisSet :
docstring
C++ signature :
N5boost10shared_ptrIN3psi10SOBasisSetEEE sobasisset(N3psi12WavefunctionE {lvalue})
-
psi4.ROHF.
soccpi
()¶ Python Library Documentation: method soccpi
soccpi(...) unbound psi4.ROHF method
soccpi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE soccpi(N3psi12WavefunctionE {lvalue})
SOBasisSet¶
-
psi4.SOBasisSet.
petite_list
()¶ Python Library Documentation: method petite_list
petite_list(...) unbound psi4.SOBasisSet method
petite_list( (SOBasisSet)arg1) -> PetiteList :
docstring
C++ signature :
N5boost10shared_ptrIN3psi10PetiteListEEE petite_list(N3psi10SOBasisSetE {lvalue})
SuperFunctional¶
-
psi4.SuperFunctional.
add_c_functional
()¶ Python Library Documentation: method add_c_functional
add_c_functional(...) unbound psi4.SuperFunctional method
add_c_functional( (SuperFunctional)arg1, (Functional)arg2) -> None :
docstring
C++ signature :
void add_c_functional(N3psi15SuperFunctionalE {lvalue},N5boost10shared_ptrIN3psi10FunctionalEEE)
-
psi4.SuperFunctional.
add_x_functional
()¶ Python Library Documentation: method add_x_functional
add_x_functional(...) unbound psi4.SuperFunctional method
add_x_functional( (SuperFunctional)arg1, (Functional)arg2) -> None :
docstring
C++ signature :
void add_x_functional(N3psi15SuperFunctionalE {lvalue},N5boost10shared_ptrIN3psi10FunctionalEEE)
-
psi4.SuperFunctional.
allocate
()¶ Python Library Documentation: method allocate
allocate(...) unbound psi4.SuperFunctional method
allocate( (SuperFunctional)arg1) -> None :
docstring
C++ signature :
void allocate(N3psi15SuperFunctionalE {lvalue})
-
psi4.SuperFunctional.
ansatz
()¶ Python Library Documentation: method ansatz
ansatz(...) unbound psi4.SuperFunctional method
ansatz( (SuperFunctional)arg1) -> int :
docstring
C++ signature :
i ansatz(N3psi15SuperFunctionalE {lvalue})
-
psi4.SuperFunctional.
blank
()¶ Python Library Documentation: built-in function blank
blank(...)
blank() -> SuperFunctional :
docstring
C++ signature :
N5boost10shared_ptrIN3psi15SuperFunctionalEEE blank()
-
psi4.SuperFunctional.
build
()¶ Python Library Documentation: built-in function build
build(...)
build( (str)arg1, (int)arg2, (int)arg3) -> SuperFunctional :
docstring
C++ signature :
N5boost10shared_ptrIN3psi15SuperFunctionalEEE build(Ss,i,i)
-
psi4.SuperFunctional.
c_alpha
()¶ Python Library Documentation: method c_alpha
c_alpha(...) unbound psi4.SuperFunctional method
c_alpha( (SuperFunctional)arg1) -> float :
docstring
C++ signature :
d c_alpha(N3psi15SuperFunctionalE {lvalue})
-
psi4.SuperFunctional.
c_functional
()¶ Python Library Documentation: method c_functional
c_functional(...) unbound psi4.SuperFunctional method
c_functional( (SuperFunctional)arg1, (str)arg2) -> Functional :
docstring
C++ signature :
N5boost10shared_ptrIN3psi10FunctionalEEE c_functional(N3psi15SuperFunctionalE {lvalue},Ss)
-
psi4.SuperFunctional.
c_omega
()¶ Python Library Documentation: method c_omega
c_omega(...) unbound psi4.SuperFunctional method
c_omega( (SuperFunctional)arg1) -> float :
docstring
C++ signature :
d c_omega(N3psi15SuperFunctionalE {lvalue})
-
psi4.SuperFunctional.
c_os_alpha
()¶ Python Library Documentation: method c_os_alpha
c_os_alpha(...) unbound psi4.SuperFunctional method
c_os_alpha( (SuperFunctional)arg1) -> float :
docstring
C++ signature :
d c_os_alpha(N3psi15SuperFunctionalE {lvalue})
-
psi4.SuperFunctional.
c_ss_alpha
()¶ Python Library Documentation: method c_ss_alpha
c_ss_alpha(...) unbound psi4.SuperFunctional method
c_ss_alpha( (SuperFunctional)arg1) -> float :
docstring
C++ signature :
d c_ss_alpha(N3psi15SuperFunctionalE {lvalue})
-
psi4.SuperFunctional.
citation
()¶ Python Library Documentation: method citation
citation(...) unbound psi4.SuperFunctional method
citation( (SuperFunctional)arg1) -> str :
docstring
C++ signature :
Ss citation(N3psi15SuperFunctionalE {lvalue})
-
psi4.SuperFunctional.
deriv
()¶ Python Library Documentation: method deriv
deriv(...) unbound psi4.SuperFunctional method
deriv( (SuperFunctional)arg1) -> int :
docstring
C++ signature :
i deriv(N3psi15SuperFunctionalE {lvalue})
-
psi4.SuperFunctional.
description
()¶ Python Library Documentation: method description
description(...) unbound psi4.SuperFunctional method
description( (SuperFunctional)arg1) -> str :
docstring
C++ signature :
Ss description(N3psi15SuperFunctionalE {lvalue})
-
psi4.SuperFunctional.
dispersion
()¶ Python Library Documentation: method dispersion
dispersion(...) unbound psi4.SuperFunctional method
dispersion( (SuperFunctional)arg1) -> Dispersion :
docstring
C++ signature :
N5boost10shared_ptrIN3psi10DispersionEEE dispersion(N3psi15SuperFunctionalE {lvalue})
-
psi4.SuperFunctional.
is_c_hybrid
()¶ Python Library Documentation: method is_c_hybrid
is_c_hybrid(...) unbound psi4.SuperFunctional method
is_c_hybrid( (SuperFunctional)arg1) -> bool :
docstring
C++ signature :
b is_c_hybrid(N3psi15SuperFunctionalE {lvalue})
-
psi4.SuperFunctional.
is_c_lrc
()¶ Python Library Documentation: method is_c_lrc
is_c_lrc(...) unbound psi4.SuperFunctional method
is_c_lrc( (SuperFunctional)arg1) -> bool :
docstring
C++ signature :
b is_c_lrc(N3psi15SuperFunctionalE {lvalue})
-
psi4.SuperFunctional.
is_c_scs_hybrid
()¶ Python Library Documentation: method is_c_scs_hybrid
is_c_scs_hybrid(...) unbound psi4.SuperFunctional method
is_c_scs_hybrid( (SuperFunctional)arg1) -> bool :
docstring
C++ signature :
b is_c_scs_hybrid(N3psi15SuperFunctionalE {lvalue})
-
psi4.SuperFunctional.
is_gga
()¶ Python Library Documentation: method is_gga
is_gga(...) unbound psi4.SuperFunctional method
is_gga( (SuperFunctional)arg1) -> bool :
docstring
C++ signature :
b is_gga(N3psi15SuperFunctionalE {lvalue})
-
psi4.SuperFunctional.
is_meta
()¶ Python Library Documentation: method is_meta
is_meta(...) unbound psi4.SuperFunctional method
is_meta( (SuperFunctional)arg1) -> bool :
docstring
C++ signature :
b is_meta(N3psi15SuperFunctionalE {lvalue})
-
psi4.SuperFunctional.
is_x_hybrid
()¶ Python Library Documentation: method is_x_hybrid
is_x_hybrid(...) unbound psi4.SuperFunctional method
is_x_hybrid( (SuperFunctional)arg1) -> bool :
docstring
C++ signature :
b is_x_hybrid(N3psi15SuperFunctionalE {lvalue})
-
psi4.SuperFunctional.
is_x_lrc
()¶ Python Library Documentation: method is_x_lrc
is_x_lrc(...) unbound psi4.SuperFunctional method
is_x_lrc( (SuperFunctional)arg1) -> bool :
docstring
C++ signature :
b is_x_lrc(N3psi15SuperFunctionalE {lvalue})
-
psi4.SuperFunctional.
max_points
()¶ Python Library Documentation: method max_points
max_points(...) unbound psi4.SuperFunctional method
max_points( (SuperFunctional)arg1) -> int :
docstring
C++ signature :
i max_points(N3psi15SuperFunctionalE {lvalue})
-
psi4.SuperFunctional.
name
()¶ Python Library Documentation: method name
name(...) unbound psi4.SuperFunctional method
name( (SuperFunctional)arg1) -> str :
docstring
C++ signature :
Ss name(N3psi15SuperFunctionalE {lvalue})
-
psi4.SuperFunctional.
print_detail
()¶ Python Library Documentation: method print_detail
print_detail(...) unbound psi4.SuperFunctional method
print_detail( (SuperFunctional)arg1, (int)arg2) -> None :
docstring
C++ signature :
void print_detail(N3psi15SuperFunctionalE {lvalue},i)
-
psi4.SuperFunctional.
print_out
()¶ Python Library Documentation: method print_out
print_out(...) unbound psi4.SuperFunctional method
print_out( (SuperFunctional)arg1) -> None :
docstring
C++ signature :
void print_out(N3psi15SuperFunctionalE {lvalue})
-
psi4.SuperFunctional.
set_c_alpha
()¶ Python Library Documentation: method set_c_alpha
set_c_alpha(...) unbound psi4.SuperFunctional method
set_c_alpha( (SuperFunctional)arg1, (float)arg2) -> None :
docstring
C++ signature :
void set_c_alpha(N3psi15SuperFunctionalE {lvalue},d)
-
psi4.SuperFunctional.
set_c_omega
()¶ Python Library Documentation: method set_c_omega
set_c_omega(...) unbound psi4.SuperFunctional method
set_c_omega( (SuperFunctional)arg1, (float)arg2) -> None :
docstring
C++ signature :
void set_c_omega(N3psi15SuperFunctionalE {lvalue},d)
-
psi4.SuperFunctional.
set_c_os_alpha
()¶ Python Library Documentation: method set_c_os_alpha
set_c_os_alpha(...) unbound psi4.SuperFunctional method
set_c_os_alpha( (SuperFunctional)arg1, (float)arg2) -> None :
docstring
C++ signature :
void set_c_os_alpha(N3psi15SuperFunctionalE {lvalue},d)
-
psi4.SuperFunctional.
set_c_ss_alpha
()¶ Python Library Documentation: method set_c_ss_alpha
set_c_ss_alpha(...) unbound psi4.SuperFunctional method
set_c_ss_alpha( (SuperFunctional)arg1, (float)arg2) -> None :
docstring
C++ signature :
void set_c_ss_alpha(N3psi15SuperFunctionalE {lvalue},d)
-
psi4.SuperFunctional.
set_citation
()¶ Python Library Documentation: method set_citation
set_citation(...) unbound psi4.SuperFunctional method
set_citation( (SuperFunctional)arg1, (str)arg2) -> None :
docstring
C++ signature :
void set_citation(N3psi15SuperFunctionalE {lvalue},Ss)
-
psi4.SuperFunctional.
set_deriv
()¶ Python Library Documentation: method set_deriv
set_deriv(...) unbound psi4.SuperFunctional method
set_deriv( (SuperFunctional)arg1, (int)arg2) -> None :
docstring
C++ signature :
void set_deriv(N3psi15SuperFunctionalE {lvalue},i)
-
psi4.SuperFunctional.
set_description
()¶ Python Library Documentation: method set_description
set_description(...) unbound psi4.SuperFunctional method
set_description( (SuperFunctional)arg1, (str)arg2) -> None :
docstring
C++ signature :
void set_description(N3psi15SuperFunctionalE {lvalue},Ss)
-
psi4.SuperFunctional.
set_dispersion
()¶ Python Library Documentation: method set_dispersion
set_dispersion(...) unbound psi4.SuperFunctional method
set_dispersion( (SuperFunctional)arg1, (Dispersion)arg2) -> None :
docstring
C++ signature :
void set_dispersion(N3psi15SuperFunctionalE {lvalue},N5boost10shared_ptrIN3psi10DispersionEEE)
-
psi4.SuperFunctional.
set_max_points
()¶ Python Library Documentation: method set_max_points
set_max_points(...) unbound psi4.SuperFunctional method
set_max_points( (SuperFunctional)arg1, (int)arg2) -> None :
docstring
C++ signature :
void set_max_points(N3psi15SuperFunctionalE {lvalue},i)
-
psi4.SuperFunctional.
set_name
()¶ Python Library Documentation: method set_name
set_name(...) unbound psi4.SuperFunctional method
set_name( (SuperFunctional)arg1, (str)arg2) -> None :
docstring
C++ signature :
void set_name(N3psi15SuperFunctionalE {lvalue},Ss)
-
psi4.SuperFunctional.
set_x_alpha
()¶ Python Library Documentation: method set_x_alpha
set_x_alpha(...) unbound psi4.SuperFunctional method
set_x_alpha( (SuperFunctional)arg1, (float)arg2) -> None :
docstring
C++ signature :
void set_x_alpha(N3psi15SuperFunctionalE {lvalue},d)
-
psi4.SuperFunctional.
set_x_omega
()¶ Python Library Documentation: method set_x_omega
set_x_omega(...) unbound psi4.SuperFunctional method
set_x_omega( (SuperFunctional)arg1, (float)arg2) -> None :
docstring
C++ signature :
void set_x_omega(N3psi15SuperFunctionalE {lvalue},d)
-
psi4.SuperFunctional.
test_functional
()¶ Python Library Documentation: method test_functional
test_functional(...) unbound psi4.SuperFunctional method
test_functional( (SuperFunctional)arg1, (Vector)arg2, (Vector)arg3, (Vector)arg4, (Vector)arg5, (Vector)arg6, (Vector)arg7, (Vector)arg8) -> None :
docstring
C++ signature :
void test_functional(N3psi15SuperFunctionalE {lvalue},N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE)
-
psi4.SuperFunctional.
value
()¶ Python Library Documentation: method value
value(...) unbound psi4.SuperFunctional method
value( (SuperFunctional)arg1, (str)arg2) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE value(N3psi15SuperFunctionalE {lvalue},Ss)
-
psi4.SuperFunctional.
x_alpha
()¶ Python Library Documentation: method x_alpha
x_alpha(...) unbound psi4.SuperFunctional method
x_alpha( (SuperFunctional)arg1) -> float :
docstring
C++ signature :
d x_alpha(N3psi15SuperFunctionalE {lvalue})
-
psi4.SuperFunctional.
x_functional
()¶ Python Library Documentation: method x_functional
x_functional(...) unbound psi4.SuperFunctional method
x_functional( (SuperFunctional)arg1, (str)arg2) -> Functional :
docstring
C++ signature :
N5boost10shared_ptrIN3psi10FunctionalEEE x_functional(N3psi15SuperFunctionalE {lvalue},Ss)
-
psi4.SuperFunctional.
x_omega
()¶ Python Library Documentation: method x_omega
x_omega(...) unbound psi4.SuperFunctional method
x_omega( (SuperFunctional)arg1) -> float :
docstring
C++ signature :
d x_omega(N3psi15SuperFunctionalE {lvalue})
SymmetryOperation¶
-
psi4.SymmetryOperation.
E
()¶ Python Library Documentation: method E
E(...) unbound psi4.SymmetryOperation method
E( (SymmetryOperation)arg1) -> None :
Set equal to E
C++ signature :
void E(N3psi17SymmetryOperationE {lvalue})
-
psi4.SymmetryOperation.
c2_x
()¶ Python Library Documentation: method c2_x
c2_x(...) unbound psi4.SymmetryOperation method
c2_x( (SymmetryOperation)arg1) -> None :
Set equal to C2 about the x axis
C++ signature :
void c2_x(N3psi17SymmetryOperationE {lvalue})
-
psi4.SymmetryOperation.
c2_y
()¶ Python Library Documentation: method c2_y
c2_y(...) unbound psi4.SymmetryOperation method
c2_y( (SymmetryOperation)arg1) -> None :
Set equal to C2 about the y axis
C++ signature :
void c2_y(N3psi17SymmetryOperationE {lvalue})
-
psi4.SymmetryOperation.
c2_z
()¶ Python Library Documentation: method c2_z
c2_z(...) unbound psi4.SymmetryOperation method
c2_z( (SymmetryOperation)arg1) -> None :
Set equal to C2 about the z axis
C++ signature :
void c2_z(N3psi17SymmetryOperationE {lvalue})
-
psi4.SymmetryOperation.
i
()¶ Python Library Documentation: method i
i(...) unbound psi4.SymmetryOperation method
i( (SymmetryOperation)arg1) -> None :
Set equal to an inversion
C++ signature :
void i(N3psi17SymmetryOperationE {lvalue})
-
psi4.SymmetryOperation.
operate
()¶ Python Library Documentation: method operate
operate(...) unbound psi4.SymmetryOperation method
operate( (SymmetryOperation)arg1, (SymmetryOperation)arg2) -> SymmetryOperation :
Performs the operation arg2 * arg1
C++ signature :
N3psi17SymmetryOperationE operate(N3psi17SymmetryOperationE {lvalue},N3psi17SymmetryOperationE)
-
psi4.SymmetryOperation.
rotate_n
()¶ Python Library Documentation: method rotate_n
rotate_n(...) unbound psi4.SymmetryOperation method
rotate_n( (SymmetryOperation)arg1, (int)arg2) -> None :
Set equal to a clockwise rotation by 2pi/n
C++ signature :
void rotate_n(N3psi17SymmetryOperationE {lvalue},i)
-
psi4.SymmetryOperation.
rotate_theta
()¶ Python Library Documentation: method rotate_theta
rotate_theta(...) unbound psi4.SymmetryOperation method
rotate_theta( (SymmetryOperation)arg1, (float)arg2) -> None :
Set equal to a clockwise rotation by theta
C++ signature :
void rotate_theta(N3psi17SymmetryOperationE {lvalue},d)
-
psi4.SymmetryOperation.
sigma_xy
()¶ Python Library Documentation: method sigma_xy
sigma_xy(...) unbound psi4.SymmetryOperation method
sigma_xy( (SymmetryOperation)arg1) -> None :
Set equal to reflection in xy plane
C++ signature :
void sigma_xy(N3psi17SymmetryOperationE {lvalue})
-
psi4.SymmetryOperation.
sigma_xz
()¶ Python Library Documentation: method sigma_xz
sigma_xz(...) unbound psi4.SymmetryOperation method
sigma_xz( (SymmetryOperation)arg1) -> None :
Set equal to reflection in xz plane
C++ signature :
void sigma_xz(N3psi17SymmetryOperationE {lvalue})
-
psi4.SymmetryOperation.
sigma_yz
()¶ Python Library Documentation: method sigma_yz
sigma_yz(...) unbound psi4.SymmetryOperation method
sigma_yz( (SymmetryOperation)arg1) -> None :
Set equal to reflection in yz plane
C++ signature :
void sigma_yz(N3psi17SymmetryOperationE {lvalue})
-
psi4.SymmetryOperation.
trace
()¶ Python Library Documentation: method trace
trace(...) unbound psi4.SymmetryOperation method
trace( (SymmetryOperation)arg1) -> float :
Returns trace of transformation matrix
C++ signature :
d trace(N3psi17SymmetryOperationE {lvalue})
-
psi4.SymmetryOperation.
transform
()¶ Python Library Documentation: method transform
transform(...) unbound psi4.SymmetryOperation method
transform( (SymmetryOperation)arg1, (SymmetryOperation)arg2) -> SymmetryOperation :
Performs the transform arg2 * arg1 * arg2~
C++ signature :
N3psi17SymmetryOperationE transform(N3psi17SymmetryOperationE {lvalue},N3psi17SymmetryOperationE)
-
psi4.SymmetryOperation.
transpose
()¶ Python Library Documentation: method transpose
transpose(...) unbound psi4.SymmetryOperation method
transpose( (SymmetryOperation)arg1) -> None :
Performs transposition of matrix operation
C++ signature :
void transpose(N3psi17SymmetryOperationE {lvalue})
-
psi4.SymmetryOperation.
unit
()¶ Python Library Documentation: method unit
unit(...) unbound psi4.SymmetryOperation method
unit( (SymmetryOperation)arg1) -> None :
Set equal to a unit matrix
C++ signature :
void unit(N3psi17SymmetryOperationE {lvalue})
-
psi4.SymmetryOperation.
zero
()¶ Python Library Documentation: method zero
zero(...) unbound psi4.SymmetryOperation method
zero( (SymmetryOperation)arg1) -> None :
Zero out the symmetry operation
C++ signature :
void zero(N3psi17SymmetryOperationE {lvalue})
ThreeCenterOverlapInt¶
-
psi4.ThreeCenterOverlapInt.
compute_shell
()¶ Python Library Documentation: method compute_shell
compute_shell(...) unbound psi4.ThreeCenterOverlapInt method
compute_shell( (ThreeCenterOverlapInt)arg1, (int)arg2, (int)arg3, (int)arg4) -> None :
docstring
C++ signature :
void compute_shell(N3psi21ThreeCenterOverlapIntE {lvalue},i,i,i)
-
psi4.ThreeCenterOverlapInt.
py_buffer_object
()¶ Python Library Documentation: property
docstring
-
psi4.ThreeCenterOverlapInt.
set_enable_pybuffer
()¶ Python Library Documentation: method set_enable_pybuffer
set_enable_pybuffer(...) unbound psi4.ThreeCenterOverlapInt method
set_enable_pybuffer( (ThreeCenterOverlapInt)arg1, (bool)arg2) -> None :
docstring
C++ signature :
void set_enable_pybuffer(N3psi21ThreeCenterOverlapIntE {lvalue},b)
TracelessQuadrupoleInt¶
-
psi4.TracelessQuadrupoleInt.
basis
()¶ Python Library Documentation: property
The basis set on center one
-
psi4.TracelessQuadrupoleInt.
basis1
()¶ Python Library Documentation: property
The basis set on center one
-
psi4.TracelessQuadrupoleInt.
basis2
()¶ Python Library Documentation: property
The basis set on center two
-
psi4.TracelessQuadrupoleInt.
compute_shell
()¶ Python Library Documentation: method compute_shell
compute_shell(...) unbound psi4.TracelessQuadrupoleInt method
compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :
docstring
C++ signature :
void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
-
psi4.TracelessQuadrupoleInt.
origin
()¶ Python Library Documentation: property
The origin about which the one body ints are being computed.
-
psi4.TracelessQuadrupoleInt.
py_buffer
()¶ Python Library Documentation: property
docstring
-
psi4.TracelessQuadrupoleInt.
py_buffer_object
()¶ Python Library Documentation: property
docstring
-
psi4.TracelessQuadrupoleInt.
set_enable_pybuffer
()¶ Python Library Documentation: method set_enable_pybuffer
set_enable_pybuffer(...) unbound psi4.TracelessQuadrupoleInt method
set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :
docstring
C++ signature :
void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)
TwoBodyAOInt¶
-
psi4.TwoBodyAOInt.
compute_shell
()¶ Python Library Documentation: method compute_shell
compute_shell(...) unbound psi4.TwoBodyAOInt method
compute_shell( (TwoBodyAOInt)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> int :
docstring
C++ signature :
m compute_shell(N3psi12TwoBodyAOIntE {lvalue},i,i,i,i)
-
psi4.TwoBodyAOInt.
py_buffer
()¶ Python Library Documentation: property
docstring
-
psi4.TwoBodyAOInt.
py_buffer_object
()¶ Python Library Documentation: property
docstring
-
psi4.TwoBodyAOInt.
set_enable_pybuffer
()¶ Python Library Documentation: method set_enable_pybuffer
set_enable_pybuffer(...) unbound psi4.TwoBodyAOInt method
set_enable_pybuffer( (TwoBodyAOInt)arg1, (bool)arg2) -> None :
docstring
C++ signature :
void set_enable_pybuffer(N3psi12TwoBodyAOIntE {lvalue},b)
TwoElectronInt¶
-
psi4.TwoElectronInt.
compute_shell
()¶ Python Library Documentation: method compute_shell
compute_shell(...) unbound psi4.TwoElectronInt method
compute_shell( (TwoBodyAOInt)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> int :
docstring
C++ signature :
m compute_shell(N3psi12TwoBodyAOIntE {lvalue},i,i,i,i)
-
psi4.TwoElectronInt.
py_buffer
()¶ Python Library Documentation: property
docstring
-
psi4.TwoElectronInt.
py_buffer_object
()¶ Python Library Documentation: property
docstring
-
psi4.TwoElectronInt.
set_enable_pybuffer
()¶ Python Library Documentation: method set_enable_pybuffer
set_enable_pybuffer(...) unbound psi4.TwoElectronInt method
set_enable_pybuffer( (TwoBodyAOInt)arg1, (bool)arg2) -> None :
docstring
C++ signature :
void set_enable_pybuffer(N3psi12TwoBodyAOIntE {lvalue},b)
Vector¶
-
psi4.Vector.
array_interfaces
()¶ Python Library Documentation: method array_interfaces
array_interfaces(...) unbound psi4.Vector method
array_interfaces( (Vector)arg1) -> list :
docstring
C++ signature :
N5boost6python4listE array_interfaces(N5boost10shared_ptrIN3psi6VectorEEE)
-
psi4.Vector.
dim
()¶ Python Library Documentation: method dim
dim(...) unbound psi4.Vector method
dim( (Vector)arg1, (int)arg2) -> int :
docstring
C++ signature :
i dim(N3psi6VectorE {lvalue},i)
-
psi4.Vector.
from_array
()¶ Python Library Documentation: method array_to_matrix in module p4util.numpy_helper
array_to_matrix(self, arr, name=’New Matrix’, dim1=None, dim2=None) method of Boost.Python.class instance
Converts a numpy array or list of numpy arrays into a Psi4 Matrix (irreped if list).
Parameters
arr : array or list of arrays
Numpy array or list of arrays to use as the data for a new psi4.Matrixname : str
Name to give the new psi4.Matrixdim1 : list, tuple, or psi4.Dimension (optional)
If a single dense numpy array is given, a dimension can be supplied to
apply irreps to this array. Note that this discards all extra information
given in the matrix besides the diagonal blocks determined by the passed
dimension.
dim2 :
Same as dim1 only if using a Psi4.Dimension object.Returns
ret : psi4.Vector or psi4.Matrix
Returns the given Psi4 objectNotes
This is a generalized function to convert a NumPy array to
Examples
>>> data = np.random.rand(20)
>>> vector = array_to_matrix(data)
>>> irrep_data = [np.random.rand(2, 2), np.empty(shape=(0,3)), np.random.rand(4, 4)]
>>> matrix = array_to_matrix(irrep_data)
>>> print matrix.rowspi().to_tuple()
>>> (2, 0, 4)
-
psi4.Vector.
get
()¶ Python Library Documentation: method get
get(...) unbound psi4.Vector method
get( (Vector)arg1, (int)arg2) -> float :
docstring
C++ signature :
d get(N3psi6VectorE {lvalue},i)get( (Vector)arg1, (int)arg2, (int)arg3) -> float :
docstring
C++ signature :
d get(N3psi6VectorE {lvalue},i,i)
-
psi4.Vector.
nirrep
()¶ Python Library Documentation: method nirrep
nirrep(...) unbound psi4.Vector method
nirrep( (Vector)arg1) -> int :
docstring
C++ signature :
i nirrep(N3psi6VectorE {lvalue})
-
psi4.Vector.
np
()¶ Python Library Documentation: property
-
psi4.Vector.
print_out
()¶ Python Library Documentation: method print_out
print_out(...) unbound psi4.Vector method
print_out( (Vector)arg1) -> None :
docstring
C++ signature :
void print_out(N3psi6VectorE {lvalue})
-
psi4.Vector.
scale
()¶ Python Library Documentation: method scale
scale(...) unbound psi4.Vector method
scale( (Vector)arg1, (float)arg2) -> None :
docstring
C++ signature :
void scale(N3psi6VectorE {lvalue},d)
-
psi4.Vector.
set
()¶ Python Library Documentation: method set
set(...) unbound psi4.Vector method
set( (Vector)arg1, (int)arg2, (float)arg3) -> None :
docstring
C++ signature :
void set(N3psi6VectorE {lvalue},i,d)set( (Vector)arg1, (int)arg2, (int)arg3, (float)arg4) -> None :
docstring
C++ signature :
void set(N3psi6VectorE {lvalue},i,i,d)
-
psi4.Vector.
shape
()¶ Python Library Documentation: property
-
psi4.Vector.
to_array
()¶ Python Library Documentation: method to_array in module p4util.numpy_helper
to_array(matrix, copy=True, dense=False) unbound psi4.Vector method
Converts a Psi4 Matrix or Vector to a numpy array. Either copies the data or simply
consturcts a view.
Vector3¶
-
psi4.Vector3.
cross
()¶ Python Library Documentation: method cross
cross(...) unbound psi4.Vector3 method
cross( (Vector3)arg1, (Vector3)arg2) -> Vector3 :
Returns cross product of arg1 and arg2
C++ signature :
N3psi7Vector3E cross(N3psi7Vector3E {lvalue},N3psi7Vector3E)
-
psi4.Vector3.
distance
()¶ Python Library Documentation: method distance
distance(...) unbound psi4.Vector3 method
distance( (Vector3)arg1, (Vector3)arg2) -> float :
Returns distance between two points represented by arg1 and arg2
C++ signature :
d distance(N3psi7Vector3E {lvalue},N3psi7Vector3E)
-
psi4.Vector3.
dot
()¶ Python Library Documentation: method dot
dot(...) unbound psi4.Vector3 method
dot( (Vector3)arg1, (Vector3)arg2) -> float :
Returns dot product of arg1 and arg2
C++ signature :
d dot(N3psi7Vector3E {lvalue},N3psi7Vector3E)
-
psi4.Vector3.
norm
()¶ Python Library Documentation: method norm
norm(...) unbound psi4.Vector3 method
norm( (Vector3)arg1) -> float :
Returns Euclidean norm of arg1
C++ signature :
d norm(N3psi7Vector3E {lvalue})
-
psi4.Vector3.
normalize
()¶ Python Library Documentation: method normalize
normalize(...) unbound psi4.Vector3 method
normalize( (Vector3)arg1) -> None :
Returns vector of unit length and arg1 direction
C++ signature :
void normalize(N3psi7Vector3E {lvalue})
View¶
Wavefunction¶
-
psi4.Wavefunction.
Ca
()¶ Python Library Documentation: method Ca
Ca(...) unbound psi4.Wavefunction method
Ca( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Ca(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
Ca_subset
()¶ Python Library Documentation: method Ca_subset
Ca_subset(...) unbound psi4.Wavefunction method
Ca_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Ca_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
-
psi4.Wavefunction.
Cb
()¶ Python Library Documentation: method Cb
Cb(...) unbound psi4.Wavefunction method
Cb( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Cb(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
Cb_subset
()¶ Python Library Documentation: method Cb_subset
Cb_subset(...) unbound psi4.Wavefunction method
Cb_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Cb_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
-
psi4.Wavefunction.
Da
()¶ Python Library Documentation: method Da
Da(...) unbound psi4.Wavefunction method
Da( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Da(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
Db
()¶ Python Library Documentation: method Db
Db(...) unbound psi4.Wavefunction method
Db( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Db(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
Fa
()¶ Python Library Documentation: method Fa
Fa(...) unbound psi4.Wavefunction method
Fa( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Fa(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
Fb
()¶ Python Library Documentation: method Fb
Fb(...) unbound psi4.Wavefunction method
Fb( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE Fb(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
X
()¶ Python Library Documentation: method X
X(...) unbound psi4.Wavefunction method
X( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE X(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
add_postiteration_callback
()¶ Python Library Documentation: method add_postiteration_callback
add_postiteration_callback(...) unbound psi4.Wavefunction method
add_postiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :
docstring
C++ signature :
void add_postiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
-
psi4.Wavefunction.
add_preiteration_callback
()¶ Python Library Documentation: method add_preiteration_callback
add_preiteration_callback(...) unbound psi4.Wavefunction method
add_preiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :
docstring
C++ signature :
void add_preiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
-
psi4.Wavefunction.
alpha_orbital_space
()¶ Python Library Documentation: method alpha_orbital_space
alpha_orbital_space(...) unbound psi4.Wavefunction method
alpha_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :
docstring
C++ signature :
N3psi12OrbitalSpaceE alpha_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
-
psi4.Wavefunction.
aotoso
()¶ Python Library Documentation: method aotoso
aotoso(...) unbound psi4.Wavefunction method
aotoso( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE aotoso(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
atomic_point_charges
()¶ Python Library Documentation: method atomic_point_charges
atomic_point_charges(...) unbound psi4.Wavefunction method
atomic_point_charges( (Wavefunction)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE atomic_point_charges(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
basisset
()¶ Python Library Documentation: method basisset
basisset(...) unbound psi4.Wavefunction method
basisset( (Wavefunction)arg1) -> BasisSet :
docstring
C++ signature :
N5boost10shared_ptrIN3psi8BasisSetEEE basisset(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
beta_orbital_space
()¶ Python Library Documentation: method beta_orbital_space
beta_orbital_space(...) unbound psi4.Wavefunction method
beta_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :
docstring
C++ signature :
N3psi12OrbitalSpaceE beta_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
-
psi4.Wavefunction.
compute_energy
()¶ Python Library Documentation: method compute_energy
compute_energy(...) unbound psi4.Wavefunction method
compute_energy( (Wavefunction)arg1) -> float :
docstring
C++ signature :
d compute_energy(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
compute_gradient
()¶ Python Library Documentation: method compute_gradient
compute_gradient(...) unbound psi4.Wavefunction method
compute_gradient( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE compute_gradient(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
deep_copy
()¶ Python Library Documentation: method deep_copy
deep_copy(...) unbound psi4.Wavefunction method
deep_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
docstring
C++ signature :
void deep_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.Wavefunction.
doccpi
()¶ Python Library Documentation: method doccpi
doccpi(...) unbound psi4.Wavefunction method
doccpi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE doccpi(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
energy
()¶ Python Library Documentation: method energy
energy(...) unbound psi4.Wavefunction method
energy( (Wavefunction)arg1) -> float :
docstring
C++ signature :
d energy(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
epsilon_a
()¶ Python Library Documentation: method epsilon_a
epsilon_a(...) unbound psi4.Wavefunction method
epsilon_a( (Wavefunction)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE epsilon_a(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
epsilon_a_subset
()¶ Python Library Documentation: method epsilon_a_subset
epsilon_a_subset(...) unbound psi4.Wavefunction method
epsilon_a_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE epsilon_a_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
-
psi4.Wavefunction.
epsilon_b
()¶ Python Library Documentation: method epsilon_b
epsilon_b(...) unbound psi4.Wavefunction method
epsilon_b( (Wavefunction)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE epsilon_b(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
epsilon_b_subset
()¶ Python Library Documentation: method epsilon_b_subset
epsilon_b_subset(...) unbound psi4.Wavefunction method
epsilon_b_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE epsilon_b_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
-
psi4.Wavefunction.
frequencies
()¶ Python Library Documentation: method frequencies
frequencies(...) unbound psi4.Wavefunction method
frequencies( (Wavefunction)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE frequencies(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
frzcpi
()¶ Python Library Documentation: method frzcpi
frzcpi(...) unbound psi4.Wavefunction method
frzcpi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE frzcpi(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
frzvpi
()¶ Python Library Documentation: method frzvpi
frzvpi(...) unbound psi4.Wavefunction method
frzvpi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE frzvpi(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
gradient
()¶ Python Library Documentation: method gradient
gradient(...) unbound psi4.Wavefunction method
gradient( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE gradient(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
hessian
()¶ Python Library Documentation: method hessian
hessian(...) unbound psi4.Wavefunction method
hessian( (Wavefunction)arg1) -> Matrix :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE hessian(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
molecule
()¶ Python Library Documentation: method molecule
molecule(...) unbound psi4.Wavefunction method
molecule( (Wavefunction)arg1) -> Molecule :
docstring
C++ signature :
N5boost10shared_ptrIN3psi8MoleculeEEE molecule(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
nalpha
()¶ Python Library Documentation: method nalpha
nalpha(...) unbound psi4.Wavefunction method
nalpha( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nalpha(N3psi12WavefunctionE {lvalue})nalpha( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nalpha(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
nalphapi
()¶ Python Library Documentation: method nalphapi
nalphapi(...) unbound psi4.Wavefunction method
nalphapi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE nalphapi(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
name
()¶ Python Library Documentation: method name
name(...) unbound psi4.Wavefunction method
name( (Wavefunction)arg1) -> str :
The level of theory this wavefunction corresponds to.
C++ signature :
Ss name(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
nbeta
()¶ Python Library Documentation: method nbeta
nbeta(...) unbound psi4.Wavefunction method
nbeta( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nbeta(N3psi12WavefunctionE {lvalue})nbeta( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nbeta(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
nbetapi
()¶ Python Library Documentation: method nbetapi
nbetapi(...) unbound psi4.Wavefunction method
nbetapi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE nbetapi(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
nfrzc
()¶ Python Library Documentation: method nfrzc
nfrzc(...) unbound psi4.Wavefunction method
nfrzc( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nfrzc(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
nirrep
()¶ Python Library Documentation: method nirrep
nirrep(...) unbound psi4.Wavefunction method
nirrep( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nirrep(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
nmo
()¶ Python Library Documentation: method nmo
nmo(...) unbound psi4.Wavefunction method
nmo( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nmo(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
nmopi
()¶ Python Library Documentation: method nmopi
nmopi(...) unbound psi4.Wavefunction method
nmopi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE nmopi(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
normalmodes
()¶ Python Library Documentation: method normalmodes
normalmodes(...) unbound psi4.Wavefunction method
normalmodes( (Wavefunction)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE normalmodes(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
nso
()¶ Python Library Documentation: method nso
nso(...) unbound psi4.Wavefunction method
nso( (Wavefunction)arg1) -> int :
docstring
C++ signature :
i nso(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
nsopi
()¶ Python Library Documentation: method nsopi
nsopi(...) unbound psi4.Wavefunction method
nsopi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE nsopi(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
reference_wavefunction
()¶ Python Library Documentation: method reference_wavefunction
reference_wavefunction(...) unbound psi4.Wavefunction method
reference_wavefunction( (Wavefunction)arg1) -> Wavefunction :
docstring
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE reference_wavefunction(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
same_a_b_dens
()¶ Python Library Documentation: method same_a_b_dens
same_a_b_dens(...) unbound psi4.Wavefunction method
same_a_b_dens( (Wavefunction)arg1) -> bool :
docstring
C++ signature :
b same_a_b_dens(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
same_a_b_orbs
()¶ Python Library Documentation: method same_a_b_orbs
same_a_b_orbs(...) unbound psi4.Wavefunction method
same_a_b_orbs( (Wavefunction)arg1) -> bool :
docstring
C++ signature :
b same_a_b_orbs(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
set_frequencies
()¶ Python Library Documentation: method set_frequencies
set_frequencies(...) unbound psi4.Wavefunction method
set_frequencies( (Wavefunction)arg1, (Vector)arg2) -> None :
docstring
C++ signature :
void set_frequencies(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6VectorEEE {lvalue})
-
psi4.Wavefunction.
set_gradient
()¶ Python Library Documentation: method set_gradient
set_gradient(...) unbound psi4.Wavefunction method
set_gradient( (Wavefunction)arg1, (Matrix)arg2) -> None :
docstring
C++ signature :
void set_gradient(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
-
psi4.Wavefunction.
set_hessian
()¶ Python Library Documentation: method set_hessian
set_hessian(...) unbound psi4.Wavefunction method
set_hessian( (Wavefunction)arg1, (Matrix)arg2) -> None :
docstring
C++ signature :
void set_hessian(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
-
psi4.Wavefunction.
set_reference_wavefunction
()¶ Python Library Documentation: method set_reference_wavefunction
set_reference_wavefunction(...) unbound psi4.Wavefunction method
set_reference_wavefunction( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
docstring
C++ signature :
void set_reference_wavefunction(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.Wavefunction.
shallow_copy
()¶ Python Library Documentation: method shallow_copy
shallow_copy(...) unbound psi4.Wavefunction method
shallow_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
docstring
C++ signature :
void shallow_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
-
psi4.Wavefunction.
sobasisset
()¶ Python Library Documentation: method sobasisset
sobasisset(...) unbound psi4.Wavefunction method
sobasisset( (Wavefunction)arg1) -> SOBasisSet :
docstring
C++ signature :
N5boost10shared_ptrIN3psi10SOBasisSetEEE sobasisset(N3psi12WavefunctionE {lvalue})
-
psi4.Wavefunction.
soccpi
()¶ Python Library Documentation: method soccpi
soccpi(...) unbound psi4.Wavefunction method
soccpi( (Wavefunction)arg1) -> Dimension :
docstring
C++ signature :
N3psi9DimensionE soccpi(N3psi12WavefunctionE {lvalue})
matrix_vector¶
-
psi4.matrix_vector.
append
()¶ Python Library Documentation: method append
append(...) unbound psi4.matrix_vector method
append( (matrix_vector)arg1, (object)arg2) -> None :
C++ signature :
void append(St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE {lvalue},N5boost6python3api6objectE)
-
psi4.matrix_vector.
extend
()¶ Python Library Documentation: method extend
extend(...) unbound psi4.matrix_vector method
extend( (matrix_vector)arg1, (object)arg2) -> None :
C++ signature :
void extend(St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE {lvalue},N5boost6python3api6objectE)
vector_of_doubles¶
-
psi4.vector_of_doubles.
append
()¶ Python Library Documentation: method append
append(...) unbound psi4.vector_of_doubles method
append( (vector_of_doubles)arg1, (object)arg2) -> None :
C++ signature :
void append(St6vectorIdSaIdEE {lvalue},N5boost6python3api6objectE)
-
psi4.vector_of_doubles.
extend
()¶ Python Library Documentation: method extend
extend(...) unbound psi4.vector_of_doubles method
extend( (vector_of_doubles)arg1, (object)arg2) -> None :
C++ signature :
void extend(St6vectorIdSaIdEE {lvalue},N5boost6python3api6objectE)
Full Docs Output¶
Python Library Documentation: built-in module psi4
NAME
psi4
FILE
(built-in)
CLASSES
Boost.Python.enum(__builtin__.int)
DiagonalizeOrder
GeometryUnits
PsiReturnType
Boost.Python.instance(__builtin__.object)
AOShellCombinationsIterator
BasisSet
BasisSetParser
Gaussian94BasisSetParser
CIVector
CdSalcList
CorrelationFactor
FittedSlaterCorrelationFactor
CubeProperties
DFChargeFitter
DFTensor
Deriv
Dimension
Dispersion
DoublePyBuffer
EFP
Environment
ExternalPotential
FCHKWriter
FittingMetric
Functional
GaussianShell
IO
IOManager
IntVector
IntegralFactory
JK
LaplaceDenominator
LibParallelHelper
Localizer
BoysLocalizer
PMLocalizer
Matrix
MatrixFactory
MintsHelper
MoldenWriter
Molecule
MultipoleSymmetry
NBOWriter
OEProp
OneBodyAOInt
AngularMomentumInt
DipoleInt
ElectricFieldInt
ElectrostaticInt
KineticInt
MultipoleInt
NablaInt
OverlapInt
PotentialInt
PseudospectralInt
QuadrupoleInt
TracelessQuadrupoleInt
OrbitalSpace
PetiteList
PointGroup
Process
PseudoTrial
Psi_Numpy_Interface
SOBasisSet
SuperFunctional
SymmetryOperation
ThreeCenterOverlapInt
TwoBodyAOInt
TwoElectronInt
ERI
ErfComplementERI
ErfERI
F12
F12DoubleCommutator
F12G12
F12Squared
Vector
Vector3
View
Wavefunction
CIWavefunction
HF
CUHF(HF, Wavefunction)
RHF(HF, Wavefunction)
ROHF(HF, Wavefunction)
matrix_vector
vector_of_doubles
class AOShellCombinationsIterator(Boost.Python.instance)
| Method resolution order:
| AOShellCombinationsIterator
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| first(...)
| first( (AOShellCombinationsIterator)arg1) -> None :
| docstring
|
| C++ signature :
| void first(N3psi27AOShellCombinationsIteratorE {lvalue})
|
| is_done(...)
| is_done( (AOShellCombinationsIterator)arg1) -> bool :
| docstring
|
| C++ signature :
| b is_done(N3psi27AOShellCombinationsIteratorE {lvalue})
|
| next(...)
| next( (AOShellCombinationsIterator)arg1) -> None :
| docstring
|
| C++ signature :
| void next(N3psi27AOShellCombinationsIteratorE {lvalue})
|
| ----------------------------------------------------------------------
| Data descriptors defined here:
|
| p
| docstring
|
| q
| docstring
|
| r
| docstring
|
| s
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class AngularMomentumInt(OneBodyAOInt)
| docstring
|
| Method resolution order:
| AngularMomentumInt
| OneBodyAOInt
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Methods inherited from OneBodyAOInt:
|
| compute_shell(...)
| compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :
| docstring
|
| C++ signature :
| void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
|
| set_enable_pybuffer(...)
| set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :
| docstring
|
| C++ signature :
| void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from OneBodyAOInt:
|
| basis
| The basis set on center one
|
| basis1
| The basis set on center one
|
| basis2
| The basis set on center two
|
| origin
| The origin about which the one body ints are being computed.
|
| py_buffer
| docstring
|
| py_buffer_object
| docstring
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class BasisSet(Boost.Python.instance)
| docstring
|
| Method resolution order:
| BasisSet
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ao_to_shell(...)
| ao_to_shell( (BasisSet)arg1, (int)arg2) -> int :
| docstring
|
| C++ signature :
| i ao_to_shell(N3psi8BasisSetE {lvalue},i)
|
| decontract(...)
| decontract( (BasisSet)arg1) -> BasisSet :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi8BasisSetEEE decontract(N3psi8BasisSetE {lvalue})
|
| function_to_center(...)
| function_to_center( (BasisSet)arg1, (int)arg2) -> int :
| Given a function number, return the number of the center it is on.
|
| C++ signature :
| i function_to_center(N3psi8BasisSetE {lvalue},i)
|
| function_to_shell(...)
| function_to_shell( (BasisSet)arg1, (int)arg2) -> int :
| docstring
|
| C++ signature :
| i function_to_shell(N3psi8BasisSetE {lvalue},i)
|
| genbas(...)
| genbas( (BasisSet)arg1) -> str :
| Returns basis set per atom in CFOUR format
|
| C++ signature :
| Ss genbas(N3psi8BasisSetE {lvalue})
|
| has_puream(...)
| has_puream( (BasisSet)arg1) -> bool :
| Spherical harmonics?
|
| C++ signature :
| b has_puream(N3psi8BasisSetE {lvalue})
|
| max_am(...)
| max_am( (BasisSet)arg1) -> int :
| Returns maximum angular momentum used
|
| C++ signature :
| i max_am(N3psi8BasisSetE {lvalue})
|
| max_function_per_shell(...)
| max_function_per_shell( (BasisSet)arg1) -> int :
| docstring
|
| C++ signature :
| i max_function_per_shell(N3psi8BasisSetE {lvalue})
|
| max_nprimitive(...)
| max_nprimitive( (BasisSet)arg1) -> int :
| docstring
|
| C++ signature :
| i max_nprimitive(N3psi8BasisSetE {lvalue})
|
| nao(...)
| nao( (BasisSet)arg1) -> int :
| Returns number of atomic orbitals (Cartesian)
|
| C++ signature :
| i nao(N3psi8BasisSetE {lvalue})
|
| nbf(...)
| nbf( (BasisSet)arg1) -> int :
| Returns number of basis functions (Cartesian or spherical depending on has_puream)
|
| C++ signature :
| i nbf(N3psi8BasisSetE {lvalue})
|
| nprimitive(...)
| nprimitive( (BasisSet)arg1) -> int :
| Returns total number of primitives in all contractions
|
| C++ signature :
| i nprimitive(N3psi8BasisSetE {lvalue})
|
| nshell(...)
| nshell( (BasisSet)arg1) -> int :
| Returns number of shells
|
| C++ signature :
| i nshell(N3psi8BasisSetE {lvalue})
|
| nshell_on_center(...)
| nshell_on_center( (BasisSet)arg1, (int)arg2) -> int :
| docstring
|
| C++ signature :
| i nshell_on_center(N3psi8BasisSetE {lvalue},i)
|
| print_detail_out(...)
| print_detail_out( (BasisSet)arg1) -> None :
| docstring
|
| C++ signature :
| void print_detail_out(N3psi8BasisSetE {lvalue})
|
| print_out(...)
| print_out( (BasisSet)arg1) -> None :
| docstring
|
| C++ signature :
| void print_out(N3psi8BasisSetE {lvalue})
|
| shell(...)
| shell( (BasisSet)arg1, (int)arg2) -> GaussianShell :
| docstring
|
| C++ signature :
| N3psi13GaussianShellE shell(N3psi8BasisSetE {lvalue},i)
|
| shell( (BasisSet)arg1, (int)arg2, (int)arg3) -> GaussianShell :
| docstring
|
| C++ signature :
| N3psi13GaussianShellE shell(N3psi8BasisSetE {lvalue},i,i)
|
| shell_to_ao_function(...)
| shell_to_ao_function( (BasisSet)arg1, (int)arg2) -> int :
| docstring
|
| C++ signature :
| i shell_to_ao_function(N3psi8BasisSetE {lvalue},i)
|
| shell_to_basis_function(...)
| shell_to_basis_function( (BasisSet)arg1, (int)arg2) -> int :
| docstring
|
| C++ signature :
| i shell_to_basis_function(N3psi8BasisSetE {lvalue},i)
|
| shell_to_center(...)
| shell_to_center( (BasisSet)arg1, (int)arg2) -> int :
| docstring
|
| C++ signature :
| i shell_to_center(N3psi8BasisSetE {lvalue},i)
|
| ----------------------------------------------------------------------
| Static methods defined here:
|
| construct(...)
| construct( (BasisSetParser)arg1, (Molecule)arg2, (str)arg3) -> BasisSet :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi8BasisSetEEE construct(N5boost10shared_ptrIN3psi14BasisSetParserEEE,N5boost10shared_ptrIN3psi8MoleculeEEE,Ss)
|
| make_filename(...)
| make_filename( (str)arg1) -> str :
| Returns filename for basis name: pluses, stars, parentheses replaced and gbs extension added
|
| C++ signature :
| Ss make_filename(Ss)
|
| pyconstruct_auxiliary(...)
| pyconstruct_auxiliary( (Molecule)arg1, (str)arg2, (str)arg3, (str)arg4, (str)arg5 [, (int)arg6]) -> BasisSet :
| Returns new BasisSet for Molecule arg1 for target keyword name arg2 and target keyword value arg3. This suffices for orbital basis sets. For auxiliary basis sets, a default fitting role (e.g., RIFIT, JKFIT) arg4 and orbital keyword value arg5 are required. An optional argument to force the puream setting is arg4 for orbital basis sets and arg6 for auxiliary basis sets.
|
| C++ signature :
| N5boost10shared_ptrIN3psi8BasisSetEEE pyconstruct_auxiliary(N5boost10shared_ptrIN3psi8MoleculeEEE,Ss,Ss,Ss,Ss [,i])
|
| pyconstruct_orbital(...)
| pyconstruct_orbital( (Molecule)arg1, (str)arg2, (str)arg3 [, (int)arg4]) -> BasisSet :
| Returns new BasisSet for Molecule arg1 for target keyword name arg2 and target keyword value arg3. This suffices for orbital basis sets. For auxiliary basis sets, a default fitting role (e.g., RIFIT, JKFIT) arg4 and orbital keyword value arg5 are required. An optional argument to force the puream setting is arg4 for orbital basis sets and arg6 for auxiliary basis sets.
|
| C++ signature :
| N5boost10shared_ptrIN3psi8BasisSetEEE pyconstruct_orbital(N5boost10shared_ptrIN3psi8MoleculeEEE,Ss,Ss [,i])
|
| zero_ao_basis_set(...)
| zero_ao_basis_set() -> BasisSet :
| Returns a BasisSet object that actually has a single s-function at the origin with an exponent of 0.0 and contraction of 1.0.
|
| C++ signature :
| N5boost10shared_ptrIN3psi8BasisSetEEE zero_ao_basis_set()
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class BasisSetParser(Boost.Python.instance)
| docstring
|
| Method resolution order:
| BasisSetParser
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class BoysLocalizer(Localizer)
| docstring
|
| Method resolution order:
| BoysLocalizer
| Localizer
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Methods inherited from Localizer:
|
| localize(...)
| localize( (Localizer)arg1) -> None :
| Perform the localization procedure
|
| C++ signature :
| void localize(N3psi9LocalizerE {lvalue})
|
| ----------------------------------------------------------------------
| Static methods inherited from Localizer:
|
| build(...)
| build( (str)arg1, (BasisSet)arg2, (Matrix)arg3) -> Localizer :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi9LocalizerEEE build(Ss,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Localizer:
|
| L
| Localized orbital coefficients
|
| U
| Orbital rotation matrix
|
| converged
| Did the localization procedure converge?
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class CIVector(Boost.Python.instance)
| docstring
|
| Method resolution order:
| CIVector
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| axpy(...)
| axpy( (CIVector)arg1, (float)arg2, (CIVector)arg3, (int)arg4, (int)arg5) -> None :
| docstring
|
| C++ signature :
| void axpy(N3psi5detci6CIvectE {lvalue},d,N5boost10shared_ptrIN3psi5detci6CIvectEEE,i,i)
|
| close_io_files(...)
| close_io_files( (CIVector)arg1, (int)arg2) -> None :
| docstring
|
| C++ signature :
| void close_io_files(N3psi5detci6CIvectE {lvalue},i)
|
| copy(...)
| copy( (CIVector)arg1, (CIVector)arg2, (int)arg3, (int)arg4) -> None :
| docstring
|
| C++ signature :
| void copy(N3psi5detci6CIvectE {lvalue},N5boost10shared_ptrIN3psi5detci6CIvectEEE,i,i)
|
| dcalc(...)
| dcalc( (CIVector)arg1, (float)arg2, (CIVector)arg3, (int)arg4) -> float :
| docstring
|
| C++ signature :
| d dcalc(N3psi5detci6CIvectE {lvalue},d,N5boost10shared_ptrIN3psi5detci6CIvectEEE,i)
|
| init_io_files(...)
| init_io_files( (CIVector)arg1, (bool)arg2) -> None :
| docstring
|
| C++ signature :
| void init_io_files(N3psi5detci6CIvectE {lvalue},b)
|
| norm(...)
| norm( (CIVector)arg1, (int)arg2) -> float :
| docstring
|
| C++ signature :
| d norm(N3psi5detci6CIvectE {lvalue},i)
|
| read(...)
| read( (CIVector)arg1, (int)arg2, (int)arg3) -> int :
| docstring
|
| C++ signature :
| i read(N3psi5detci6CIvectE {lvalue},i,i)
|
| scale(...)
| scale( (CIVector)arg1, (float)arg2, (int)arg3) -> None :
| docstring
|
| C++ signature :
| void scale(N3psi5detci6CIvectE {lvalue},d,i)
|
| set_nvec(...)
| set_nvec( (CIVector)arg1, (int)arg2) -> None :
| docstring
|
| C++ signature :
| void set_nvec(N3psi5detci6CIvectE {lvalue},i)
|
| symnormalize(...)
| symnormalize( (CIVector)arg1, (float)arg2, (int)arg3) -> None :
| docstring
|
| C++ signature :
| void symnormalize(N3psi5detci6CIvectE {lvalue},d,i)
|
| vdot(...)
| vdot( (CIVector)arg1, (CIVector)arg2, (int)arg3, (int)arg4) -> float :
| docstring
|
| C++ signature :
| d vdot(N3psi5detci6CIvectE {lvalue},N5boost10shared_ptrIN3psi5detci6CIvectEEE,i,i)
|
| write(...)
| write( (CIVector)arg1, (int)arg2, (int)arg3) -> int :
| docstring
|
| C++ signature :
| i write(N3psi5detci6CIvectE {lvalue},i,i)
|
| zero(...)
| zero( (CIVector)arg1) -> None :
| docstring
|
| C++ signature :
| void zero(N3psi5detci6CIvectE {lvalue})
|
| ----------------------------------------------------------------------
| Data descriptors defined here:
|
| __array_interface__
| docstring
|
| np
| Returns a view of the CIVector's buffer
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class CIWavefunction(Wavefunction)
| docstring
|
| Method resolution order:
| CIWavefunction
| Wavefunction
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| Hd_vector(...)
| Hd_vector( (CIWavefunction)arg1, (int)arg2) -> CIVector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi5detci6CIvectEEE Hd_vector(N3psi5detci14CIWavefunctionE {lvalue},i)
|
| __init__(...)
| __init__( (object)arg1, (Wavefunction)arg2) -> None :
|
| C++ signature :
| void __init__(P7_object,N5boost10shared_ptrIN3psi12WavefunctionEEE)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| compute_mcscf(...)
| compute_mcscf( (CIWavefunction)arg1) -> None :
| docstring
|
| C++ signature :
| void compute_mcscf(N3psi5detci14CIWavefunctionE {lvalue})
|
| diag_h(...)
| diag_h( (CIWavefunction)arg1) -> None :
| docstring
|
| C++ signature :
| void diag_h(N3psi5detci14CIWavefunctionE {lvalue})
|
| form_opdm(...)
| form_opdm( (CIWavefunction)arg1) -> None :
| docstring
|
| C++ signature :
| void form_opdm(N3psi5detci14CIWavefunctionE {lvalue})
|
| form_tpdm(...)
| form_tpdm( (CIWavefunction)arg1) -> None :
| docstring
|
| C++ signature :
| void form_tpdm(N3psi5detci14CIWavefunctionE {lvalue})
|
| get_dimension(...)
| get_dimension( (CIWavefunction)arg1, (str)arg2) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE get_dimension(N3psi5detci14CIWavefunctionE {lvalue},Ss)
|
| get_opdm(...)
| get_opdm( (CIWavefunction)arg1, (int)arg2, (int)arg3, (str)arg4, (bool)arg5) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE get_opdm(N3psi5detci14CIWavefunctionE {lvalue},i,i,Ss,b)
|
| get_orbitals(...)
| get_orbitals( (CIWavefunction)arg1, (str)arg2) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE get_orbitals(N3psi5detci14CIWavefunctionE {lvalue},Ss)
|
| get_tpdm(...)
| get_tpdm( (CIWavefunction)arg1, (str)arg2, (bool)arg3) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE get_tpdm(N3psi5detci14CIWavefunctionE {lvalue},Ss,b)
|
| hamiltonian(...)
| hamiltonian( (CIWavefunction)arg1, (int)arg2) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE hamiltonian(N3psi5detci14CIWavefunctionE {lvalue},m)
|
| ndet(...)
| ndet( (CIWavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| m ndet(N3psi5detci14CIWavefunctionE {lvalue})
|
| new_civector(...)
| new_civector( (CIWavefunction)arg1, (int)arg2, (int)arg3, (bool)arg4, (bool)arg5) -> CIVector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi5detci6CIvectEEE new_civector(N3psi5detci14CIWavefunctionE {lvalue},i,i,b,b)
|
| opdm(...)
| opdm( (CIWavefunction)arg1, (CIVector)arg2, (CIVector)arg3, (int)arg4, (int)arg5) -> matrix_vector :
| docstring
|
| C++ signature :
| St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE opdm(N3psi5detci14CIWavefunctionE {lvalue},N5boost10shared_ptrIN3psi5detci6CIvectEEE,N5boost10shared_ptrIN3psi5detci6CIvectEEE,i,i)
|
| pitzer_to_ci_order_onel(...)
| pitzer_to_ci_order_onel( (CIWavefunction)arg1, (Matrix)arg2, (Vector)arg3) -> None :
| docstring
|
| C++ signature :
| void pitzer_to_ci_order_onel(N3psi5detci14CIWavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6VectorEEE)
|
| pitzer_to_ci_order_twoel(...)
| pitzer_to_ci_order_twoel( (CIWavefunction)arg1, (Matrix)arg2, (Vector)arg3) -> None :
| docstring
|
| C++ signature :
| void pitzer_to_ci_order_twoel(N3psi5detci14CIWavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6VectorEEE)
|
| rotate_mcscf_integrals(...)
| rotate_mcscf_integrals( (CIWavefunction)arg1, (Matrix)arg2, (Vector)arg3, (Vector)arg4) -> None :
| docstring
|
| C++ signature :
| void rotate_mcscf_integrals(N3psi5detci14CIWavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE)
|
| set_orbitals(...)
| set_orbitals( (CIWavefunction)arg1, (str)arg2, (Matrix)arg3) -> None :
| docstring
|
| C++ signature :
| void set_orbitals(N3psi5detci14CIWavefunctionE {lvalue},Ss,N5boost10shared_ptrIN3psi6MatrixEEE)
|
| sigma(...)
| sigma( (CIWavefunction)arg1, (CIVector)arg2, (CIVector)arg3, (int)arg4, (int)arg5) -> None :
| docstring
|
| C++ signature :
| void sigma(N3psi5detci14CIWavefunctionE {lvalue},N5boost10shared_ptrIN3psi5detci6CIvectEEE,N5boost10shared_ptrIN3psi5detci6CIvectEEE,i,i)
|
| sigma( (CIWavefunction)arg1, (CIVector)arg2, (CIVector)arg3, (int)arg4, (int)arg5, (Vector)arg6, (Vector)arg7) -> None :
| docstring
|
| C++ signature :
| void sigma(N3psi5detci14CIWavefunctionE {lvalue},N5boost10shared_ptrIN3psi5detci6CIvectEEE,N5boost10shared_ptrIN3psi5detci6CIvectEEE,i,i,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE)
|
| tpdm(...)
| tpdm( (CIWavefunction)arg1, (CIVector)arg2, (CIVector)arg3, (int)arg4, (int)arg5) -> matrix_vector :
| docstring
|
| C++ signature :
| St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE tpdm(N3psi5detci14CIWavefunctionE {lvalue},N5boost10shared_ptrIN3psi5detci6CIvectEEE,N5boost10shared_ptrIN3psi5detci6CIvectEEE,i,i)
|
| transform_ci_integrals(...)
| transform_ci_integrals( (CIWavefunction)arg1) -> None :
| docstring
|
| C++ signature :
| void transform_ci_integrals(N3psi5detci14CIWavefunctionE {lvalue})
|
| transform_mcscf_integrals(...)
| transform_mcscf_integrals( (CIWavefunction)arg1, (bool)arg2) -> None :
| docstring
|
| C++ signature :
| void transform_mcscf_integrals(N3psi5detci14CIWavefunctionE {lvalue},b)
|
| ----------------------------------------------------------------------
| Methods inherited from Wavefunction:
|
| Ca(...)
| Ca( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Ca(N3psi12WavefunctionE {lvalue})
|
| Ca_subset(...)
| Ca_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Ca_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
|
| Cb(...)
| Cb( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Cb(N3psi12WavefunctionE {lvalue})
|
| Cb_subset(...)
| Cb_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Cb_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
|
| Da(...)
| Da( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Da(N3psi12WavefunctionE {lvalue})
|
| Db(...)
| Db( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Db(N3psi12WavefunctionE {lvalue})
|
| Fa(...)
| Fa( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Fa(N3psi12WavefunctionE {lvalue})
|
| Fb(...)
| Fb( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Fb(N3psi12WavefunctionE {lvalue})
|
| X(...)
| X( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE X(N3psi12WavefunctionE {lvalue})
|
| add_postiteration_callback(...)
| add_postiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :
| docstring
|
| C++ signature :
| void add_postiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
|
| add_preiteration_callback(...)
| add_preiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :
| docstring
|
| C++ signature :
| void add_preiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
|
| alpha_orbital_space(...)
| alpha_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :
| docstring
|
| C++ signature :
| N3psi12OrbitalSpaceE alpha_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
|
| aotoso(...)
| aotoso( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE aotoso(N3psi12WavefunctionE {lvalue})
|
| atomic_point_charges(...)
| atomic_point_charges( (Wavefunction)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE atomic_point_charges(N3psi12WavefunctionE {lvalue})
|
| basisset(...)
| basisset( (Wavefunction)arg1) -> BasisSet :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi8BasisSetEEE basisset(N3psi12WavefunctionE {lvalue})
|
| beta_orbital_space(...)
| beta_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :
| docstring
|
| C++ signature :
| N3psi12OrbitalSpaceE beta_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
|
| compute_energy(...)
| compute_energy( (Wavefunction)arg1) -> float :
| docstring
|
| C++ signature :
| d compute_energy(N3psi12WavefunctionE {lvalue})
|
| compute_gradient(...)
| compute_gradient( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE compute_gradient(N3psi12WavefunctionE {lvalue})
|
| deep_copy(...)
| deep_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
| docstring
|
| C++ signature :
| void deep_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
|
| doccpi(...)
| doccpi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE doccpi(N3psi12WavefunctionE {lvalue})
|
| energy(...)
| energy( (Wavefunction)arg1) -> float :
| docstring
|
| C++ signature :
| d energy(N3psi12WavefunctionE {lvalue})
|
| epsilon_a(...)
| epsilon_a( (Wavefunction)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE epsilon_a(N3psi12WavefunctionE {lvalue})
|
| epsilon_a_subset(...)
| epsilon_a_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE epsilon_a_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
|
| epsilon_b(...)
| epsilon_b( (Wavefunction)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE epsilon_b(N3psi12WavefunctionE {lvalue})
|
| epsilon_b_subset(...)
| epsilon_b_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE epsilon_b_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
|
| frequencies(...)
| frequencies( (Wavefunction)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE frequencies(N3psi12WavefunctionE {lvalue})
|
| frzcpi(...)
| frzcpi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE frzcpi(N3psi12WavefunctionE {lvalue})
|
| frzvpi(...)
| frzvpi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE frzvpi(N3psi12WavefunctionE {lvalue})
|
| gradient(...)
| gradient( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE gradient(N3psi12WavefunctionE {lvalue})
|
| hessian(...)
| hessian( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE hessian(N3psi12WavefunctionE {lvalue})
|
| molecule(...)
| molecule( (Wavefunction)arg1) -> Molecule :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi8MoleculeEEE molecule(N3psi12WavefunctionE {lvalue})
|
| nalpha(...)
| nalpha( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nalpha(N3psi12WavefunctionE {lvalue})
|
| nalpha( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nalpha(N3psi12WavefunctionE {lvalue})
|
| nalphapi(...)
| nalphapi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE nalphapi(N3psi12WavefunctionE {lvalue})
|
| name(...)
| name( (Wavefunction)arg1) -> str :
| The level of theory this wavefunction corresponds to.
|
| C++ signature :
| Ss name(N3psi12WavefunctionE {lvalue})
|
| nbeta(...)
| nbeta( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nbeta(N3psi12WavefunctionE {lvalue})
|
| nbeta( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nbeta(N3psi12WavefunctionE {lvalue})
|
| nbetapi(...)
| nbetapi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE nbetapi(N3psi12WavefunctionE {lvalue})
|
| nfrzc(...)
| nfrzc( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nfrzc(N3psi12WavefunctionE {lvalue})
|
| nirrep(...)
| nirrep( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nirrep(N3psi12WavefunctionE {lvalue})
|
| nmo(...)
| nmo( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nmo(N3psi12WavefunctionE {lvalue})
|
| nmopi(...)
| nmopi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE nmopi(N3psi12WavefunctionE {lvalue})
|
| normalmodes(...)
| normalmodes( (Wavefunction)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE normalmodes(N3psi12WavefunctionE {lvalue})
|
| nso(...)
| nso( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nso(N3psi12WavefunctionE {lvalue})
|
| nsopi(...)
| nsopi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE nsopi(N3psi12WavefunctionE {lvalue})
|
| reference_wavefunction(...)
| reference_wavefunction( (Wavefunction)arg1) -> Wavefunction :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi12WavefunctionEEE reference_wavefunction(N3psi12WavefunctionE {lvalue})
|
| same_a_b_dens(...)
| same_a_b_dens( (Wavefunction)arg1) -> bool :
| docstring
|
| C++ signature :
| b same_a_b_dens(N3psi12WavefunctionE {lvalue})
|
| same_a_b_orbs(...)
| same_a_b_orbs( (Wavefunction)arg1) -> bool :
| docstring
|
| C++ signature :
| b same_a_b_orbs(N3psi12WavefunctionE {lvalue})
|
| set_frequencies(...)
| set_frequencies( (Wavefunction)arg1, (Vector)arg2) -> None :
| docstring
|
| C++ signature :
| void set_frequencies(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6VectorEEE {lvalue})
|
| set_gradient(...)
| set_gradient( (Wavefunction)arg1, (Matrix)arg2) -> None :
| docstring
|
| C++ signature :
| void set_gradient(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
|
| set_hessian(...)
| set_hessian( (Wavefunction)arg1, (Matrix)arg2) -> None :
| docstring
|
| C++ signature :
| void set_hessian(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
|
| set_reference_wavefunction(...)
| set_reference_wavefunction( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
| docstring
|
| C++ signature :
| void set_reference_wavefunction(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
|
| shallow_copy(...)
| shallow_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
| docstring
|
| C++ signature :
| void shallow_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
|
| sobasisset(...)
| sobasisset( (Wavefunction)arg1) -> SOBasisSet :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi10SOBasisSetEEE sobasisset(N3psi12WavefunctionE {lvalue})
|
| soccpi(...)
| soccpi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE soccpi(N3psi12WavefunctionE {lvalue})
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class CUHF(HF, Wavefunction)
| docstring
|
| Method resolution order:
| CUHF
| HF
| Wavefunction
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Methods inherited from HF:
|
| occupation_a(...)
| occupation_a( (HF)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE occupation_a(N3psi3scf2HFE {lvalue})
|
| occupation_b(...)
| occupation_b( (HF)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE occupation_b(N3psi3scf2HFE {lvalue})
|
| semicanonicalize(...)
| semicanonicalize( (HF)arg1) -> None :
| docstring
|
| C++ signature :
| void semicanonicalize(N3psi3scf2HFE {lvalue})
|
| ----------------------------------------------------------------------
| Methods inherited from Wavefunction:
|
| Ca(...)
| Ca( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Ca(N3psi12WavefunctionE {lvalue})
|
| Ca_subset(...)
| Ca_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Ca_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
|
| Cb(...)
| Cb( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Cb(N3psi12WavefunctionE {lvalue})
|
| Cb_subset(...)
| Cb_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Cb_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
|
| Da(...)
| Da( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Da(N3psi12WavefunctionE {lvalue})
|
| Db(...)
| Db( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Db(N3psi12WavefunctionE {lvalue})
|
| Fa(...)
| Fa( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Fa(N3psi12WavefunctionE {lvalue})
|
| Fb(...)
| Fb( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Fb(N3psi12WavefunctionE {lvalue})
|
| X(...)
| X( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE X(N3psi12WavefunctionE {lvalue})
|
| add_postiteration_callback(...)
| add_postiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :
| docstring
|
| C++ signature :
| void add_postiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
|
| add_preiteration_callback(...)
| add_preiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :
| docstring
|
| C++ signature :
| void add_preiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
|
| alpha_orbital_space(...)
| alpha_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :
| docstring
|
| C++ signature :
| N3psi12OrbitalSpaceE alpha_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
|
| aotoso(...)
| aotoso( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE aotoso(N3psi12WavefunctionE {lvalue})
|
| atomic_point_charges(...)
| atomic_point_charges( (Wavefunction)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE atomic_point_charges(N3psi12WavefunctionE {lvalue})
|
| basisset(...)
| basisset( (Wavefunction)arg1) -> BasisSet :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi8BasisSetEEE basisset(N3psi12WavefunctionE {lvalue})
|
| beta_orbital_space(...)
| beta_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :
| docstring
|
| C++ signature :
| N3psi12OrbitalSpaceE beta_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
|
| compute_energy(...)
| compute_energy( (Wavefunction)arg1) -> float :
| docstring
|
| C++ signature :
| d compute_energy(N3psi12WavefunctionE {lvalue})
|
| compute_gradient(...)
| compute_gradient( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE compute_gradient(N3psi12WavefunctionE {lvalue})
|
| deep_copy(...)
| deep_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
| docstring
|
| C++ signature :
| void deep_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
|
| doccpi(...)
| doccpi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE doccpi(N3psi12WavefunctionE {lvalue})
|
| energy(...)
| energy( (Wavefunction)arg1) -> float :
| docstring
|
| C++ signature :
| d energy(N3psi12WavefunctionE {lvalue})
|
| epsilon_a(...)
| epsilon_a( (Wavefunction)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE epsilon_a(N3psi12WavefunctionE {lvalue})
|
| epsilon_a_subset(...)
| epsilon_a_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE epsilon_a_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
|
| epsilon_b(...)
| epsilon_b( (Wavefunction)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE epsilon_b(N3psi12WavefunctionE {lvalue})
|
| epsilon_b_subset(...)
| epsilon_b_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE epsilon_b_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
|
| frequencies(...)
| frequencies( (Wavefunction)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE frequencies(N3psi12WavefunctionE {lvalue})
|
| frzcpi(...)
| frzcpi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE frzcpi(N3psi12WavefunctionE {lvalue})
|
| frzvpi(...)
| frzvpi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE frzvpi(N3psi12WavefunctionE {lvalue})
|
| gradient(...)
| gradient( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE gradient(N3psi12WavefunctionE {lvalue})
|
| hessian(...)
| hessian( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE hessian(N3psi12WavefunctionE {lvalue})
|
| molecule(...)
| molecule( (Wavefunction)arg1) -> Molecule :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi8MoleculeEEE molecule(N3psi12WavefunctionE {lvalue})
|
| nalpha(...)
| nalpha( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nalpha(N3psi12WavefunctionE {lvalue})
|
| nalpha( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nalpha(N3psi12WavefunctionE {lvalue})
|
| nalphapi(...)
| nalphapi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE nalphapi(N3psi12WavefunctionE {lvalue})
|
| name(...)
| name( (Wavefunction)arg1) -> str :
| The level of theory this wavefunction corresponds to.
|
| C++ signature :
| Ss name(N3psi12WavefunctionE {lvalue})
|
| nbeta(...)
| nbeta( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nbeta(N3psi12WavefunctionE {lvalue})
|
| nbeta( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nbeta(N3psi12WavefunctionE {lvalue})
|
| nbetapi(...)
| nbetapi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE nbetapi(N3psi12WavefunctionE {lvalue})
|
| nfrzc(...)
| nfrzc( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nfrzc(N3psi12WavefunctionE {lvalue})
|
| nirrep(...)
| nirrep( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nirrep(N3psi12WavefunctionE {lvalue})
|
| nmo(...)
| nmo( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nmo(N3psi12WavefunctionE {lvalue})
|
| nmopi(...)
| nmopi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE nmopi(N3psi12WavefunctionE {lvalue})
|
| normalmodes(...)
| normalmodes( (Wavefunction)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE normalmodes(N3psi12WavefunctionE {lvalue})
|
| nso(...)
| nso( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nso(N3psi12WavefunctionE {lvalue})
|
| nsopi(...)
| nsopi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE nsopi(N3psi12WavefunctionE {lvalue})
|
| reference_wavefunction(...)
| reference_wavefunction( (Wavefunction)arg1) -> Wavefunction :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi12WavefunctionEEE reference_wavefunction(N3psi12WavefunctionE {lvalue})
|
| same_a_b_dens(...)
| same_a_b_dens( (Wavefunction)arg1) -> bool :
| docstring
|
| C++ signature :
| b same_a_b_dens(N3psi12WavefunctionE {lvalue})
|
| same_a_b_orbs(...)
| same_a_b_orbs( (Wavefunction)arg1) -> bool :
| docstring
|
| C++ signature :
| b same_a_b_orbs(N3psi12WavefunctionE {lvalue})
|
| set_frequencies(...)
| set_frequencies( (Wavefunction)arg1, (Vector)arg2) -> None :
| docstring
|
| C++ signature :
| void set_frequencies(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6VectorEEE {lvalue})
|
| set_gradient(...)
| set_gradient( (Wavefunction)arg1, (Matrix)arg2) -> None :
| docstring
|
| C++ signature :
| void set_gradient(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
|
| set_hessian(...)
| set_hessian( (Wavefunction)arg1, (Matrix)arg2) -> None :
| docstring
|
| C++ signature :
| void set_hessian(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
|
| set_reference_wavefunction(...)
| set_reference_wavefunction( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
| docstring
|
| C++ signature :
| void set_reference_wavefunction(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
|
| shallow_copy(...)
| shallow_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
| docstring
|
| C++ signature :
| void shallow_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
|
| sobasisset(...)
| sobasisset( (Wavefunction)arg1) -> SOBasisSet :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi10SOBasisSetEEE sobasisset(N3psi12WavefunctionE {lvalue})
|
| soccpi(...)
| soccpi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE soccpi(N3psi12WavefunctionE {lvalue})
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class CdSalcList(Boost.Python.instance)
| docstring
|
| Method resolution order:
| CdSalcList
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| matrix(...)
| matrix( (CdSalcList)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE matrix(N3psi10CdSalcListE {lvalue})
|
| print_out(...)
| print_out( (CdSalcList)arg1) -> None :
| docstring
|
| C++ signature :
| void print_out(N3psi10CdSalcListE {lvalue})
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class CorrelationFactor(Boost.Python.instance)
| docstring
|
| Method resolution order:
| CorrelationFactor
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1, (int)arg2) -> None :
|
| C++ signature :
| void __init__(P7_object,j)
|
| __init__( (object)arg1, (Vector)arg2, (Vector)arg3) -> None :
|
| C++ signature :
| void __init__(P7_object,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| set_params(...)
| set_params( (CorrelationFactor)arg1, (Vector)arg2, (Vector)arg3) -> None :
| docstring
|
| C++ signature :
| void set_params(N3psi17CorrelationFactorE {lvalue},N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class CubeProperties(Boost.Python.instance)
| docstring
|
| Method resolution order:
| CubeProperties
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1, (Wavefunction)arg2) -> None :
|
| C++ signature :
| void __init__(P7_object,N5boost10shared_ptrIN3psi12WavefunctionEEE)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| compute_properties(...)
| compute_properties( (CubeProperties)arg1) -> None :
| docstring
|
| C++ signature :
| void compute_properties(N3psi14CubePropertiesE {lvalue})
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class DFChargeFitter(Boost.Python.instance)
| docstring
|
| Method resolution order:
| DFChargeFitter
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1) -> None :
|
| C++ signature :
| void __init__(P7_object)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| d(...)
| d( (DFChargeFitter)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE d(N3psi14DFChargeFitterE {lvalue})
|
| fit(...)
| fit( (DFChargeFitter)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE fit(N3psi14DFChargeFitterE {lvalue})
|
| setAuxiliary(...)
| setAuxiliary( (DFChargeFitter)arg1, (BasisSet)arg2) -> None :
| docstring
|
| C++ signature :
| void setAuxiliary(N3psi14DFChargeFitterE {lvalue},N5boost10shared_ptrIN3psi8BasisSetEEE)
|
| setD(...)
| setD( (DFChargeFitter)arg1, (Matrix)arg2) -> None :
| docstring
|
| C++ signature :
| void setD(N3psi14DFChargeFitterE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE)
|
| setPrimary(...)
| setPrimary( (DFChargeFitter)arg1, (BasisSet)arg2) -> None :
| docstring
|
| C++ signature :
| void setPrimary(N3psi14DFChargeFitterE {lvalue},N5boost10shared_ptrIN3psi8BasisSetEEE)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 32
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class DFTensor(Boost.Python.instance)
| docstring
|
| Method resolution order:
| DFTensor
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| Idfmo(...)
| Idfmo( (DFTensor)arg1) -> Matrix :
| doctsring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Idfmo(N3psi8DFTensorE {lvalue})
|
| Imo(...)
| Imo( (DFTensor)arg1) -> Matrix :
| doctsring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Imo(N3psi8DFTensorE {lvalue})
|
| Qmo(...)
| Qmo( (DFTensor)arg1) -> Matrix :
| doctsring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Qmo(N3psi8DFTensorE {lvalue})
|
| Qoo(...)
| Qoo( (DFTensor)arg1) -> Matrix :
| doctsring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Qoo(N3psi8DFTensorE {lvalue})
|
| Qov(...)
| Qov( (DFTensor)arg1) -> Matrix :
| doctsring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Qov(N3psi8DFTensorE {lvalue})
|
| Qso(...)
| Qso( (DFTensor)arg1) -> Matrix :
| doctsring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Qso(N3psi8DFTensorE {lvalue})
|
| Qvv(...)
| Qvv( (DFTensor)arg1) -> Matrix :
| doctsring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Qvv(N3psi8DFTensorE {lvalue})
|
| __init__(...)
| __init__( (object)arg1, (BasisSet)arg2, (BasisSet)arg3, (Matrix)arg4, (int)arg5, (int)arg6) -> None :
|
| C++ signature :
| void __init__(P7_object,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi6MatrixEEE,i,i)
|
| __init__( (object)arg1, (Wavefunction)arg2, (str)arg3) -> None :
|
| C++ signature :
| void __init__(P7_object,N5boost10shared_ptrIN3psi12WavefunctionEEE,Ss)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class Deriv(Boost.Python.instance)
| docstring
|
| Method resolution order:
| Deriv
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1, (Wavefunction)arg2) -> None :
|
| C++ signature :
| void __init__(P7_object,N5boost10shared_ptrIN3psi12WavefunctionEEE)
|
| __init__( (object)arg1, (Wavefunction)arg2, (str)arg3, (bool)arg4, (bool)arg5) -> None :
|
| C++ signature :
| void __init__(P7_object,N5boost10shared_ptrIN3psi12WavefunctionEEE,c,b,b)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| compute(...)
| compute( (Deriv)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE compute(N3psi5DerivE {lvalue})
|
| set_deriv_density_backtransformed(...)
| set_deriv_density_backtransformed( (Deriv)arg1, (bool)arg2) -> None :
| docstring
|
| C++ signature :
| void set_deriv_density_backtransformed(N3psi5DerivE {lvalue},b)
|
| set_ignore_reference(...)
| set_ignore_reference( (Deriv)arg1, (bool)arg2) -> None :
| docstring
|
| C++ signature :
| void set_ignore_reference(N3psi5DerivE {lvalue},b)
|
| set_tpdm_presorted(...)
| set_tpdm_presorted( (Deriv)arg1, (bool)arg2) -> None :
| docstring
|
| C++ signature :
| void set_tpdm_presorted(N3psi5DerivE {lvalue},b)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class DiagonalizeOrder(Boost.Python.enum)
| docstring
|
| Method resolution order:
| DiagonalizeOrder
| Boost.Python.enum
| __builtin__.int
| __builtin__.object
|
| Data and other attributes defined here:
|
| Ascending = psi4.DiagonalizeOrder.Ascending
|
| Descending = psi4.DiagonalizeOrder.Descending
|
| names = {'Ascending': psi4.DiagonalizeOrder.Ascending, 'Descending': p...
|
| values = {1: psi4.DiagonalizeOrder.Ascending, 3: psi4.DiagonalizeOrder...
|
| ----------------------------------------------------------------------
| Methods inherited from Boost.Python.enum:
|
| __repr__(...)
| x.__repr__() <==> repr(x)
|
| __str__(...)
| x.__str__() <==> str(x)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.enum:
|
| name
|
| ----------------------------------------------------------------------
| Methods inherited from __builtin__.int:
|
| __abs__(...)
| x.__abs__() <==> abs(x)
|
| __add__(...)
| x.__add__(y) <==> x+y
|
| __and__(...)
| x.__and__(y) <==> x&y
|
| __cmp__(...)
| x.__cmp__(y) <==> cmp(x,y)
|
| __coerce__(...)
| x.__coerce__(y) <==> coerce(x, y)
|
| __div__(...)
| x.__div__(y) <==> x/y
|
| __divmod__(...)
| x.__divmod__(y) <==> divmod(x, y)
|
| __float__(...)
| x.__float__() <==> float(x)
|
| __floordiv__(...)
| x.__floordiv__(y) <==> x//y
|
| __format__(...)
|
| __getattribute__(...)
| x.__getattribute__('name') <==> x.name
|
| __getnewargs__(...)
|
| __hash__(...)
| x.__hash__() <==> hash(x)
|
| __hex__(...)
| x.__hex__() <==> hex(x)
|
| __index__(...)
| x[y:z] <==> x[y.__index__():z.__index__()]
|
| __int__(...)
| x.__int__() <==> int(x)
|
| __invert__(...)
| x.__invert__() <==> ~x
|
| __long__(...)
| x.__long__() <==> long(x)
|
| __lshift__(...)
| x.__lshift__(y) <==> x<<y
|
| __mod__(...)
| x.__mod__(y) <==> x%y
|
| __mul__(...)
| x.__mul__(y) <==> x*y
|
| __neg__(...)
| x.__neg__() <==> -x
|
| __nonzero__(...)
| x.__nonzero__() <==> x != 0
|
| __oct__(...)
| x.__oct__() <==> oct(x)
|
| __or__(...)
| x.__or__(y) <==> x|y
|
| __pos__(...)
| x.__pos__() <==> +x
|
| __pow__(...)
| x.__pow__(y[, z]) <==> pow(x, y[, z])
|
| __radd__(...)
| x.__radd__(y) <==> y+x
|
| __rand__(...)
| x.__rand__(y) <==> y&x
|
| __rdiv__(...)
| x.__rdiv__(y) <==> y/x
|
| __rdivmod__(...)
| x.__rdivmod__(y) <==> divmod(y, x)
|
| __rfloordiv__(...)
| x.__rfloordiv__(y) <==> y//x
|
| __rlshift__(...)
| x.__rlshift__(y) <==> y<<x
|
| __rmod__(...)
| x.__rmod__(y) <==> y%x
|
| __rmul__(...)
| x.__rmul__(y) <==> y*x
|
| __ror__(...)
| x.__ror__(y) <==> y|x
|
| __rpow__(...)
| y.__rpow__(x[, z]) <==> pow(x, y[, z])
|
| __rrshift__(...)
| x.__rrshift__(y) <==> y>>x
|
| __rshift__(...)
| x.__rshift__(y) <==> x>>y
|
| __rsub__(...)
| x.__rsub__(y) <==> y-x
|
| __rtruediv__(...)
| x.__rtruediv__(y) <==> y/x
|
| __rxor__(...)
| x.__rxor__(y) <==> y^x
|
| __sub__(...)
| x.__sub__(y) <==> x-y
|
| __truediv__(...)
| x.__truediv__(y) <==> x/y
|
| __trunc__(...)
| Truncating an Integral returns itself.
|
| __xor__(...)
| x.__xor__(y) <==> x^y
|
| bit_length(...)
| int.bit_length() -> int
|
| Number of bits necessary to represent self in binary.
| >>> bin(37)
| '0b100101'
| >>> (37).bit_length()
| 6
|
| conjugate(...)
| Returns self, the complex conjugate of any int.
|
| ----------------------------------------------------------------------
| Data descriptors inherited from __builtin__.int:
|
| denominator
| the denominator of a rational number in lowest terms
|
| imag
| the imaginary part of a complex number
|
| numerator
| the numerator of a rational number in lowest terms
|
| real
| the real part of a complex number
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from __builtin__.int:
|
| __new__ = <built-in method __new__ of type object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class Dimension(Boost.Python.instance)
| docstring
|
| Method resolution order:
| Dimension
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __getitem__(...)
| __getitem__( (Dimension)arg1, (int)arg2) -> int :
| docstring
|
| C++ signature :
| i __getitem__(N3psi9DimensionE {lvalue},i)
|
| __init__(...)
| __init__( (object)arg1) -> None :
|
| C++ signature :
| void __init__(P7_object)
|
| __init__( (object)arg1, (int)arg2) -> None :
|
| C++ signature :
| void __init__(P7_object,i)
|
| __init__( (object)arg1, (int)arg2, (str)arg3) -> None :
|
| C++ signature :
| void __init__(P7_object,i,Ss)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| __setitem__(...)
| __setitem__( (Dimension)arg1, (int)arg2, (int)arg3) -> None :
| docstring
|
| C++ signature :
| void __setitem__(N3psi9DimensionE {lvalue},i,i)
|
| init(...)
| init( (Dimension)arg1, (str)arg2, (int)arg3) -> None :
| Re-initializes the dimension object
|
| C++ signature :
| void init(N3psi9DimensionE {lvalue},Ss,i)
|
| n(...)
| n( (Dimension)arg1) -> int :
| The order of the dimension
|
| C++ signature :
| i n(N3psi9DimensionE {lvalue})
|
| print_out(...)
| print_out( (Dimension)arg1) -> None :
| docstring
|
| C++ signature :
| void print_out(N3psi9DimensionE {lvalue})
|
| to_tuple = _dimension_to_tuple(dim)
| Converts a psi4.Dimension object to a tuple.
|
| ----------------------------------------------------------------------
| Class methods defined here:
|
| from_list = _dimension_from_list(self, dims, name='New Dimension') from Boost.Python.class
| Builds a psi4.Dimension object from a python list or tuple. If a dimension
| object is passed a copy will be returned.
|
| ----------------------------------------------------------------------
| Data descriptors defined here:
|
| name
| The name of the dimension. Used in printing.
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 40
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class DipoleInt(OneBodyAOInt)
| docstring
|
| Method resolution order:
| DipoleInt
| OneBodyAOInt
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Methods inherited from OneBodyAOInt:
|
| compute_shell(...)
| compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :
| docstring
|
| C++ signature :
| void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
|
| set_enable_pybuffer(...)
| set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :
| docstring
|
| C++ signature :
| void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from OneBodyAOInt:
|
| basis
| The basis set on center one
|
| basis1
| The basis set on center one
|
| basis2
| The basis set on center two
|
| origin
| The origin about which the one body ints are being computed.
|
| py_buffer
| docstring
|
| py_buffer_object
| docstring
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class Dispersion(Boost.Python.instance)
| docstring
|
| Method resolution order:
| Dispersion
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| a1(...)
| a1( (Dispersion)arg1) -> float :
| docstring
|
| C++ signature :
| d a1(N3psi10DispersionE {lvalue})
|
| a2(...)
| a2( (Dispersion)arg1) -> float :
| docstring
|
| C++ signature :
| d a2(N3psi10DispersionE {lvalue})
|
| bibtex(...)
| bibtex( (Dispersion)arg1) -> str :
| Get the BibTeX key for the literature reference.
|
| C++ signature :
| Ss bibtex(N3psi10DispersionE {lvalue})
|
| citation(...)
| citation( (Dispersion)arg1) -> str :
| docstring
|
| C++ signature :
| Ss citation(N3psi10DispersionE {lvalue})
|
| compute_energy(...)
| compute_energy( (Dispersion)arg1, (Molecule)arg2) -> float :
| docstring
|
| C++ signature :
| d compute_energy(N3psi10DispersionE {lvalue},N5boost10shared_ptrIN3psi8MoleculeEEE)
|
| compute_gradient(...)
| compute_gradient( (Dispersion)arg1, (Molecule)arg2) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE compute_gradient(N3psi10DispersionE {lvalue},N5boost10shared_ptrIN3psi8MoleculeEEE)
|
| compute_hessian(...)
| compute_hessian( (Dispersion)arg1, (Molecule)arg2) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE compute_hessian(N3psi10DispersionE {lvalue},N5boost10shared_ptrIN3psi8MoleculeEEE)
|
| d(...)
| d( (Dispersion)arg1) -> float :
| docstring
|
| C++ signature :
| d d(N3psi10DispersionE {lvalue})
|
| description(...)
| description( (Dispersion)arg1) -> str :
| docstring
|
| C++ signature :
| Ss description(N3psi10DispersionE {lvalue})
|
| name(...)
| name( (Dispersion)arg1) -> str :
| docstring
|
| C++ signature :
| Ss name(N3psi10DispersionE {lvalue})
|
| print_energy(...)
| print_energy( (Dispersion)arg1, (Molecule)arg2) -> str :
| docstring
|
| C++ signature :
| Ss print_energy(N3psi10DispersionE {lvalue},N5boost10shared_ptrIN3psi8MoleculeEEE)
|
| print_gradient(...)
| print_gradient( (Dispersion)arg1, (Molecule)arg2) -> str :
| docstring
|
| C++ signature :
| Ss print_gradient(N3psi10DispersionE {lvalue},N5boost10shared_ptrIN3psi8MoleculeEEE)
|
| print_hessian(...)
| print_hessian( (Dispersion)arg1, (Molecule)arg2) -> str :
| docstring
|
| C++ signature :
| Ss print_hessian(N3psi10DispersionE {lvalue},N5boost10shared_ptrIN3psi8MoleculeEEE)
|
| print_out(...)
| print_out( (Dispersion)arg1) -> None :
| docstring
|
| C++ signature :
| void print_out(N3psi10DispersionE {lvalue})
|
| s6(...)
| s6( (Dispersion)arg1) -> float :
| docstring
|
| C++ signature :
| d s6(N3psi10DispersionE {lvalue})
|
| s8(...)
| s8( (Dispersion)arg1) -> float :
| docstring
|
| C++ signature :
| d s8(N3psi10DispersionE {lvalue})
|
| set_bibtex(...)
| set_bibtex( (Dispersion)arg1, (str)arg2) -> None :
| Set the BibTeX key for the literature reference.
|
| C++ signature :
| void set_bibtex(N3psi10DispersionE {lvalue},Ss)
|
| set_citation(...)
| set_citation( (Dispersion)arg1, (str)arg2) -> None :
| docstring
|
| C++ signature :
| void set_citation(N3psi10DispersionE {lvalue},Ss)
|
| set_description(...)
| set_description( (Dispersion)arg1, (str)arg2) -> None :
| docstring
|
| C++ signature :
| void set_description(N3psi10DispersionE {lvalue},Ss)
|
| set_name(...)
| set_name( (Dispersion)arg1, (str)arg2) -> None :
| docstring
|
| C++ signature :
| void set_name(N3psi10DispersionE {lvalue},Ss)
|
| sr6(...)
| sr6( (Dispersion)arg1) -> float :
| docstring
|
| C++ signature :
| d sr6(N3psi10DispersionE {lvalue})
|
| ----------------------------------------------------------------------
| Static methods defined here:
|
| build(...)
| build( (str)arg1, (float)arg2, (float)arg3, (float)arg4, (float)arg5) -> Dispersion :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi10DispersionEEE build(Ss,d,d,d,d)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class DoublePyBuffer(Boost.Python.instance)
| Buffer interface to NumPy arrays
|
| Method resolution order:
| DoublePyBuffer
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1) -> None :
|
| C++ signature :
| void __init__(P7_object)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data descriptors defined here:
|
| __array_interface__
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 32
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class EFP(Boost.Python.instance)
| Class interfacing with libefp
|
| Method resolution order:
| EFP
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1, (object)arg2) -> None :
|
| C++ signature :
| void __init__(P7_object,N3psi7OptionsE {lvalue})
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| compute(...)
| compute( (EFP)arg1) -> None :
| Computes libefp energies and, if active, torque
|
| C++ signature :
| void compute(N3psi3efp3EFPE {lvalue})
|
| nfragments(...)
| nfragments( (EFP)arg1) -> int :
| Returns the number of EFP fragments in the molecule
|
| C++ signature :
| i nfragments(N3psi3efp3EFPE {lvalue})
|
| print_out(...)
| print_out( (EFP)arg1) -> None :
| Prints options settings and EFP and QM geometries
|
| C++ signature :
| void print_out(N3psi3efp3EFPE {lvalue})
|
| set_qm_atoms(...)
| set_qm_atoms( (EFP)arg1) -> None :
| Provides libefp with QM fragment information
|
| C++ signature :
| void set_qm_atoms(N3psi3efp3EFPE {lvalue})
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class ERI(TwoElectronInt)
| docstring
|
| Method resolution order:
| ERI
| TwoElectronInt
| TwoBodyAOInt
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Methods inherited from TwoBodyAOInt:
|
| compute_shell(...)
| compute_shell( (TwoBodyAOInt)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> int :
| docstring
|
| C++ signature :
| m compute_shell(N3psi12TwoBodyAOIntE {lvalue},i,i,i,i)
|
| set_enable_pybuffer(...)
| set_enable_pybuffer( (TwoBodyAOInt)arg1, (bool)arg2) -> None :
| docstring
|
| C++ signature :
| void set_enable_pybuffer(N3psi12TwoBodyAOIntE {lvalue},b)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from TwoBodyAOInt:
|
| py_buffer
| docstring
|
| py_buffer_object
| docstring
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class ElectricFieldInt(OneBodyAOInt)
| docstring
|
| Method resolution order:
| ElectricFieldInt
| OneBodyAOInt
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Methods inherited from OneBodyAOInt:
|
| compute_shell(...)
| compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :
| docstring
|
| C++ signature :
| void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
|
| set_enable_pybuffer(...)
| set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :
| docstring
|
| C++ signature :
| void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from OneBodyAOInt:
|
| basis
| The basis set on center one
|
| basis1
| The basis set on center one
|
| basis2
| The basis set on center two
|
| origin
| The origin about which the one body ints are being computed.
|
| py_buffer
| docstring
|
| py_buffer_object
| docstring
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class ElectrostaticInt(OneBodyAOInt)
| docstring
|
| Method resolution order:
| ElectrostaticInt
| OneBodyAOInt
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Methods inherited from OneBodyAOInt:
|
| compute_shell(...)
| compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :
| docstring
|
| C++ signature :
| void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
|
| set_enable_pybuffer(...)
| set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :
| docstring
|
| C++ signature :
| void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from OneBodyAOInt:
|
| basis
| The basis set on center one
|
| basis1
| The basis set on center one
|
| basis2
| The basis set on center two
|
| origin
| The origin about which the one body ints are being computed.
|
| py_buffer
| docstring
|
| py_buffer_object
| docstring
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class Environment(Boost.Python.instance)
| Method resolution order:
| Environment
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __getitem__(...)
| __getitem__( (Environment)arg1, (str)arg2) -> str :
| docstring
|
| C++ signature :
| Ss __getitem__(N3psi7Process11EnvironmentE {lvalue},Ss)
|
| __init__(...)
| __init__( (object)arg1) -> None :
|
| C++ signature :
| void __init__(P7_object)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 464
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class ErfComplementERI(TwoElectronInt)
| docstring
|
| Method resolution order:
| ErfComplementERI
| TwoElectronInt
| TwoBodyAOInt
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Methods inherited from TwoBodyAOInt:
|
| compute_shell(...)
| compute_shell( (TwoBodyAOInt)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> int :
| docstring
|
| C++ signature :
| m compute_shell(N3psi12TwoBodyAOIntE {lvalue},i,i,i,i)
|
| set_enable_pybuffer(...)
| set_enable_pybuffer( (TwoBodyAOInt)arg1, (bool)arg2) -> None :
| docstring
|
| C++ signature :
| void set_enable_pybuffer(N3psi12TwoBodyAOIntE {lvalue},b)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from TwoBodyAOInt:
|
| py_buffer
| docstring
|
| py_buffer_object
| docstring
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class ErfERI(TwoElectronInt)
| docstring
|
| Method resolution order:
| ErfERI
| TwoElectronInt
| TwoBodyAOInt
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Methods inherited from TwoBodyAOInt:
|
| compute_shell(...)
| compute_shell( (TwoBodyAOInt)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> int :
| docstring
|
| C++ signature :
| m compute_shell(N3psi12TwoBodyAOIntE {lvalue},i,i,i,i)
|
| set_enable_pybuffer(...)
| set_enable_pybuffer( (TwoBodyAOInt)arg1, (bool)arg2) -> None :
| docstring
|
| C++ signature :
| void set_enable_pybuffer(N3psi12TwoBodyAOIntE {lvalue},b)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from TwoBodyAOInt:
|
| py_buffer
| docstring
|
| py_buffer_object
| docstring
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class ExternalPotential(Boost.Python.instance)
| docstring
|
| Method resolution order:
| ExternalPotential
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1) -> None :
|
| C++ signature :
| void __init__(P7_object)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| addBasis(...)
| addBasis( (ExternalPotential)arg1, (BasisSet)arg2, (Vector)arg3) -> None :
| docstring
|
| C++ signature :
| void addBasis(N3psi17ExternalPotentialE {lvalue},N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi6VectorEEE)
|
| addCharge(...)
| addCharge( (ExternalPotential)arg1, (float)arg2, (float)arg3, (float)arg4, (float)arg5) -> None :
| docstring
|
| C++ signature :
| void addCharge(N3psi17ExternalPotentialE {lvalue},d,d,d,d)
|
| clear(...)
| clear( (ExternalPotential)arg1) -> None :
| docstring
|
| C++ signature :
| void clear(N3psi17ExternalPotentialE {lvalue})
|
| computePotentialMatrix(...)
| computePotentialMatrix( (ExternalPotential)arg1, (BasisSet)arg2) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE computePotentialMatrix(N3psi17ExternalPotentialE {lvalue},N5boost10shared_ptrIN3psi8BasisSetEEE)
|
| print_out(...)
| print_out( (ExternalPotential)arg1) -> None :
| docstring
|
| C++ signature :
| void print_out(N3psi17ExternalPotentialE {lvalue})
|
| setName(...)
| setName( (ExternalPotential)arg1, (str)arg2) -> None :
| docstring
|
| C++ signature :
| void setName(N3psi17ExternalPotentialE {lvalue},Ss)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 32
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class F12(TwoElectronInt)
| docstring
|
| Method resolution order:
| F12
| TwoElectronInt
| TwoBodyAOInt
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Methods inherited from TwoBodyAOInt:
|
| compute_shell(...)
| compute_shell( (TwoBodyAOInt)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> int :
| docstring
|
| C++ signature :
| m compute_shell(N3psi12TwoBodyAOIntE {lvalue},i,i,i,i)
|
| set_enable_pybuffer(...)
| set_enable_pybuffer( (TwoBodyAOInt)arg1, (bool)arg2) -> None :
| docstring
|
| C++ signature :
| void set_enable_pybuffer(N3psi12TwoBodyAOIntE {lvalue},b)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from TwoBodyAOInt:
|
| py_buffer
| docstring
|
| py_buffer_object
| docstring
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class F12DoubleCommutator(TwoElectronInt)
| docstring
|
| Method resolution order:
| F12DoubleCommutator
| TwoElectronInt
| TwoBodyAOInt
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Methods inherited from TwoBodyAOInt:
|
| compute_shell(...)
| compute_shell( (TwoBodyAOInt)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> int :
| docstring
|
| C++ signature :
| m compute_shell(N3psi12TwoBodyAOIntE {lvalue},i,i,i,i)
|
| set_enable_pybuffer(...)
| set_enable_pybuffer( (TwoBodyAOInt)arg1, (bool)arg2) -> None :
| docstring
|
| C++ signature :
| void set_enable_pybuffer(N3psi12TwoBodyAOIntE {lvalue},b)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from TwoBodyAOInt:
|
| py_buffer
| docstring
|
| py_buffer_object
| docstring
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class F12G12(TwoElectronInt)
| docstring
|
| Method resolution order:
| F12G12
| TwoElectronInt
| TwoBodyAOInt
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Methods inherited from TwoBodyAOInt:
|
| compute_shell(...)
| compute_shell( (TwoBodyAOInt)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> int :
| docstring
|
| C++ signature :
| m compute_shell(N3psi12TwoBodyAOIntE {lvalue},i,i,i,i)
|
| set_enable_pybuffer(...)
| set_enable_pybuffer( (TwoBodyAOInt)arg1, (bool)arg2) -> None :
| docstring
|
| C++ signature :
| void set_enable_pybuffer(N3psi12TwoBodyAOIntE {lvalue},b)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from TwoBodyAOInt:
|
| py_buffer
| docstring
|
| py_buffer_object
| docstring
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class F12Squared(TwoElectronInt)
| docstring
|
| Method resolution order:
| F12Squared
| TwoElectronInt
| TwoBodyAOInt
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Methods inherited from TwoBodyAOInt:
|
| compute_shell(...)
| compute_shell( (TwoBodyAOInt)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> int :
| docstring
|
| C++ signature :
| m compute_shell(N3psi12TwoBodyAOIntE {lvalue},i,i,i,i)
|
| set_enable_pybuffer(...)
| set_enable_pybuffer( (TwoBodyAOInt)arg1, (bool)arg2) -> None :
| docstring
|
| C++ signature :
| void set_enable_pybuffer(N3psi12TwoBodyAOIntE {lvalue},b)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from TwoBodyAOInt:
|
| py_buffer
| docstring
|
| py_buffer_object
| docstring
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class FCHKWriter(Boost.Python.instance)
| docstring
|
| Method resolution order:
| FCHKWriter
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1, (Wavefunction)arg2) -> None :
|
| C++ signature :
| void __init__(P7_object,N5boost10shared_ptrIN3psi12WavefunctionEEE)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| write(...)
| write( (FCHKWriter)arg1, (str)arg2) -> None :
| docstring
|
| C++ signature :
| void write(N3psi10FCHKWriterE {lvalue},Ss)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class FittedSlaterCorrelationFactor(CorrelationFactor)
| docstring
|
| Method resolution order:
| FittedSlaterCorrelationFactor
| CorrelationFactor
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1, (float)arg2) -> None :
|
| C++ signature :
| void __init__(P7_object,d)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| exponent(...)
| exponent( (FittedSlaterCorrelationFactor)arg1) -> float :
|
| C++ signature :
| d exponent(N3psi29FittedSlaterCorrelationFactorE {lvalue})
|
| ----------------------------------------------------------------------
| Methods inherited from CorrelationFactor:
|
| set_params(...)
| set_params( (CorrelationFactor)arg1, (Vector)arg2, (Vector)arg3) -> None :
| docstring
|
| C++ signature :
| void set_params(N3psi17CorrelationFactorE {lvalue},N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class FittingMetric(Boost.Python.instance)
| docstring
|
| Method resolution order:
| FittingMetric
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1, (BasisSet)arg2, (bool)arg3) -> None :
|
| C++ signature :
| void __init__(P7_object,N5boost10shared_ptrIN3psi8BasisSetEEE,b)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| form_QR_inverse(...)
| form_QR_inverse( (FittingMetric)arg1, (float)arg2) -> None :
| docstring
|
| C++ signature :
| void form_QR_inverse(N3psi13FittingMetricE {lvalue},d)
|
| form_cholesky_inverse(...)
| form_cholesky_inverse( (FittingMetric)arg1) -> None :
| docstring
|
| C++ signature :
| void form_cholesky_inverse(N3psi13FittingMetricE {lvalue})
|
| form_eig_inverse(...)
| form_eig_inverse( (FittingMetric)arg1, (float)arg2) -> None :
| docstring
|
| C++ signature :
| void form_eig_inverse(N3psi13FittingMetricE {lvalue},d)
|
| form_fitting_metric(...)
| form_fitting_metric( (FittingMetric)arg1) -> None :
| docstring
|
| C++ signature :
| void form_fitting_metric(N3psi13FittingMetricE {lvalue})
|
| form_full_inverse(...)
| form_full_inverse( (FittingMetric)arg1) -> None :
| docstring
|
| C++ signature :
| void form_full_inverse(N3psi13FittingMetricE {lvalue})
|
| get_algorithm(...)
| get_algorithm( (FittingMetric)arg1) -> str :
| docstring
|
| C++ signature :
| Ss get_algorithm(N3psi13FittingMetricE {lvalue})
|
| get_metric(...)
| get_metric( (FittingMetric)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE get_metric(N3psi13FittingMetricE {lvalue})
|
| get_pivots(...)
| get_pivots( (FittingMetric)arg1) -> IntVector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi9IntVectorEEE get_pivots(N3psi13FittingMetricE {lvalue})
|
| get_reverse_pivots(...)
| get_reverse_pivots( (FittingMetric)arg1) -> IntVector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi9IntVectorEEE get_reverse_pivots(N3psi13FittingMetricE {lvalue})
|
| is_inverted(...)
| is_inverted( (FittingMetric)arg1) -> bool :
| docstring
|
| C++ signature :
| b is_inverted(N3psi13FittingMetricE {lvalue})
|
| is_poisson(...)
| is_poisson( (FittingMetric)arg1) -> bool :
| docstring
|
| C++ signature :
| b is_poisson(N3psi13FittingMetricE {lvalue})
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class Functional(Boost.Python.instance)
| docstring
|
| Method resolution order:
| Functional
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| alpha(...)
| alpha( (Functional)arg1) -> float :
| docstring
|
| C++ signature :
| d alpha(N3psi10FunctionalE {lvalue})
|
| citation(...)
| citation( (Functional)arg1) -> str :
| docstring
|
| C++ signature :
| Ss citation(N3psi10FunctionalE {lvalue})
|
| description(...)
| description( (Functional)arg1) -> str :
| docstring
|
| C++ signature :
| Ss description(N3psi10FunctionalE {lvalue})
|
| is_gga(...)
| is_gga( (Functional)arg1) -> bool :
| docstring
|
| C++ signature :
| b is_gga(N3psi10FunctionalE {lvalue})
|
| is_lrc(...)
| is_lrc( (Functional)arg1) -> bool :
| docstring
|
| C++ signature :
| b is_lrc(N3psi10FunctionalE {lvalue})
|
| is_meta(...)
| is_meta( (Functional)arg1) -> bool :
| docstring
|
| C++ signature :
| b is_meta(N3psi10FunctionalE {lvalue})
|
| lsda_cutoff(...)
| lsda_cutoff( (Functional)arg1) -> float :
| docstring
|
| C++ signature :
| d lsda_cutoff(N3psi10FunctionalE {lvalue})
|
| meta_cutoff(...)
| meta_cutoff( (Functional)arg1) -> float :
| docstring
|
| C++ signature :
| d meta_cutoff(N3psi10FunctionalE {lvalue})
|
| name(...)
| name( (Functional)arg1) -> str :
| docstring
|
| C++ signature :
| Ss name(N3psi10FunctionalE {lvalue})
|
| omega(...)
| omega( (Functional)arg1) -> float :
| docstring
|
| C++ signature :
| d omega(N3psi10FunctionalE {lvalue})
|
| print_detail(...)
| print_detail( (SuperFunctional)arg1, (int)arg2) -> None :
| docstring
|
| C++ signature :
| void print_detail(N3psi15SuperFunctionalE {lvalue},i)
|
| print_out(...)
| print_out( (Functional)arg1) -> None :
| docstring
|
| C++ signature :
| void print_out(N3psi10FunctionalE {lvalue})
|
| set_alpha(...)
| set_alpha( (Functional)arg1, (float)arg2) -> None :
| docstring
|
| C++ signature :
| void set_alpha(N3psi10FunctionalE {lvalue},d)
|
| set_citation(...)
| set_citation( (Functional)arg1, (str)arg2) -> None :
| docstring
|
| C++ signature :
| void set_citation(N3psi10FunctionalE {lvalue},Ss)
|
| set_description(...)
| set_description( (Functional)arg1, (str)arg2) -> None :
| docstring
|
| C++ signature :
| void set_description(N3psi10FunctionalE {lvalue},Ss)
|
| set_gga(...)
| set_gga( (Functional)arg1, (bool)arg2) -> None :
| docstring
|
| C++ signature :
| void set_gga(N3psi10FunctionalE {lvalue},b)
|
| set_lsda_cutoff(...)
| set_lsda_cutoff( (Functional)arg1, (float)arg2) -> None :
| docstring
|
| C++ signature :
| void set_lsda_cutoff(N3psi10FunctionalE {lvalue},d)
|
| set_meta(...)
| set_meta( (Functional)arg1, (bool)arg2) -> None :
| docstring
|
| C++ signature :
| void set_meta(N3psi10FunctionalE {lvalue},b)
|
| set_meta_cutoff(...)
| set_meta_cutoff( (Functional)arg1, (float)arg2) -> None :
| docstring
|
| C++ signature :
| void set_meta_cutoff(N3psi10FunctionalE {lvalue},d)
|
| set_name(...)
| set_name( (Functional)arg1, (str)arg2) -> None :
| docstring
|
| C++ signature :
| void set_name(N3psi10FunctionalE {lvalue},Ss)
|
| set_omega(...)
| set_omega( (Functional)arg1, (float)arg2) -> None :
| docstring
|
| C++ signature :
| void set_omega(N3psi10FunctionalE {lvalue},d)
|
| set_parameter(...)
| set_parameter( (Functional)arg1, (str)arg2, (float)arg3) -> None :
| docstring
|
| C++ signature :
| void set_parameter(N3psi10FunctionalE {lvalue},Ss,d)
|
| ----------------------------------------------------------------------
| Static methods defined here:
|
| build_base(...)
| build_base( (str)arg1) -> Functional :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi10FunctionalEEE build_base(Ss)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class Gaussian94BasisSetParser(BasisSetParser)
| docstring
|
| Method resolution order:
| Gaussian94BasisSetParser
| BasisSetParser
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1) -> None :
|
| C++ signature :
| void __init__(P7_object)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 32
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class GaussianShell(Boost.Python.instance)
| docstring
|
| Method resolution order:
| GaussianShell
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| coef(...)
| coef( (GaussianShell)arg1, (int)arg2) -> float :
| docstring
|
| C++ signature :
| d coef(N3psi13GaussianShellE {lvalue},i)
|
| erd_coef(...)
| erd_coef( (GaussianShell)arg1, (int)arg2) -> float :
| docstring
|
| C++ signature :
| d erd_coef(N3psi13GaussianShellE {lvalue},i)
|
| exp(...)
| exp( (GaussianShell)arg1, (int)arg2) -> float :
| Returns the exponent of the given primitive
|
| C++ signature :
| d exp(N3psi13GaussianShellE {lvalue},i)
|
| is_cartesian(...)
| is_cartesian( (GaussianShell)arg1) -> bool :
| docstring
|
| C++ signature :
| b is_cartesian(N3psi13GaussianShellE {lvalue})
|
| is_pure(...)
| is_pure( (GaussianShell)arg1) -> bool :
| docstring
|
| C++ signature :
| b is_pure(N3psi13GaussianShellE {lvalue})
|
| original_coef(...)
| original_coef( (GaussianShell)arg1, (int)arg2) -> float :
| docstring
|
| C++ signature :
| d original_coef(N3psi13GaussianShellE {lvalue},i)
|
| ----------------------------------------------------------------------
| Data descriptors defined here:
|
| AMCHAR
| docstring
|
| am
| docstring
|
| amchar
| docstring
|
| function_index
| Basis function index where this shell starts.
|
| ncartesian
| docstring
|
| ncenter
| docstring
|
| nfunction
| docstring
|
| nprimitive
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class GeometryUnits(Boost.Python.enum)
| docstring
|
| Method resolution order:
| GeometryUnits
| Boost.Python.enum
| __builtin__.int
| __builtin__.object
|
| Data and other attributes defined here:
|
| Angstrom = psi4.GeometryUnits.Angstrom
|
| Bohr = psi4.GeometryUnits.Bohr
|
| names = {'Angstrom': psi4.GeometryUnits.Angstrom, 'Bohr': psi4.Geometr...
|
| values = {0: psi4.GeometryUnits.Angstrom, 1: psi4.GeometryUnits.Bohr}
|
| ----------------------------------------------------------------------
| Methods inherited from Boost.Python.enum:
|
| __repr__(...)
| x.__repr__() <==> repr(x)
|
| __str__(...)
| x.__str__() <==> str(x)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.enum:
|
| name
|
| ----------------------------------------------------------------------
| Methods inherited from __builtin__.int:
|
| __abs__(...)
| x.__abs__() <==> abs(x)
|
| __add__(...)
| x.__add__(y) <==> x+y
|
| __and__(...)
| x.__and__(y) <==> x&y
|
| __cmp__(...)
| x.__cmp__(y) <==> cmp(x,y)
|
| __coerce__(...)
| x.__coerce__(y) <==> coerce(x, y)
|
| __div__(...)
| x.__div__(y) <==> x/y
|
| __divmod__(...)
| x.__divmod__(y) <==> divmod(x, y)
|
| __float__(...)
| x.__float__() <==> float(x)
|
| __floordiv__(...)
| x.__floordiv__(y) <==> x//y
|
| __format__(...)
|
| __getattribute__(...)
| x.__getattribute__('name') <==> x.name
|
| __getnewargs__(...)
|
| __hash__(...)
| x.__hash__() <==> hash(x)
|
| __hex__(...)
| x.__hex__() <==> hex(x)
|
| __index__(...)
| x[y:z] <==> x[y.__index__():z.__index__()]
|
| __int__(...)
| x.__int__() <==> int(x)
|
| __invert__(...)
| x.__invert__() <==> ~x
|
| __long__(...)
| x.__long__() <==> long(x)
|
| __lshift__(...)
| x.__lshift__(y) <==> x<<y
|
| __mod__(...)
| x.__mod__(y) <==> x%y
|
| __mul__(...)
| x.__mul__(y) <==> x*y
|
| __neg__(...)
| x.__neg__() <==> -x
|
| __nonzero__(...)
| x.__nonzero__() <==> x != 0
|
| __oct__(...)
| x.__oct__() <==> oct(x)
|
| __or__(...)
| x.__or__(y) <==> x|y
|
| __pos__(...)
| x.__pos__() <==> +x
|
| __pow__(...)
| x.__pow__(y[, z]) <==> pow(x, y[, z])
|
| __radd__(...)
| x.__radd__(y) <==> y+x
|
| __rand__(...)
| x.__rand__(y) <==> y&x
|
| __rdiv__(...)
| x.__rdiv__(y) <==> y/x
|
| __rdivmod__(...)
| x.__rdivmod__(y) <==> divmod(y, x)
|
| __rfloordiv__(...)
| x.__rfloordiv__(y) <==> y//x
|
| __rlshift__(...)
| x.__rlshift__(y) <==> y<<x
|
| __rmod__(...)
| x.__rmod__(y) <==> y%x
|
| __rmul__(...)
| x.__rmul__(y) <==> y*x
|
| __ror__(...)
| x.__ror__(y) <==> y|x
|
| __rpow__(...)
| y.__rpow__(x[, z]) <==> pow(x, y[, z])
|
| __rrshift__(...)
| x.__rrshift__(y) <==> y>>x
|
| __rshift__(...)
| x.__rshift__(y) <==> x>>y
|
| __rsub__(...)
| x.__rsub__(y) <==> y-x
|
| __rtruediv__(...)
| x.__rtruediv__(y) <==> y/x
|
| __rxor__(...)
| x.__rxor__(y) <==> y^x
|
| __sub__(...)
| x.__sub__(y) <==> x-y
|
| __truediv__(...)
| x.__truediv__(y) <==> x/y
|
| __trunc__(...)
| Truncating an Integral returns itself.
|
| __xor__(...)
| x.__xor__(y) <==> x^y
|
| bit_length(...)
| int.bit_length() -> int
|
| Number of bits necessary to represent self in binary.
| >>> bin(37)
| '0b100101'
| >>> (37).bit_length()
| 6
|
| conjugate(...)
| Returns self, the complex conjugate of any int.
|
| ----------------------------------------------------------------------
| Data descriptors inherited from __builtin__.int:
|
| denominator
| the denominator of a rational number in lowest terms
|
| imag
| the imaginary part of a complex number
|
| numerator
| the numerator of a rational number in lowest terms
|
| real
| the real part of a complex number
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from __builtin__.int:
|
| __new__ = <built-in method __new__ of type object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class HF(Wavefunction)
| docstring
|
| Method resolution order:
| HF
| Wavefunction
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| occupation_a(...)
| occupation_a( (HF)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE occupation_a(N3psi3scf2HFE {lvalue})
|
| occupation_b(...)
| occupation_b( (HF)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE occupation_b(N3psi3scf2HFE {lvalue})
|
| semicanonicalize(...)
| semicanonicalize( (HF)arg1) -> None :
| docstring
|
| C++ signature :
| void semicanonicalize(N3psi3scf2HFE {lvalue})
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Methods inherited from Wavefunction:
|
| Ca(...)
| Ca( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Ca(N3psi12WavefunctionE {lvalue})
|
| Ca_subset(...)
| Ca_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Ca_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
|
| Cb(...)
| Cb( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Cb(N3psi12WavefunctionE {lvalue})
|
| Cb_subset(...)
| Cb_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Cb_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
|
| Da(...)
| Da( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Da(N3psi12WavefunctionE {lvalue})
|
| Db(...)
| Db( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Db(N3psi12WavefunctionE {lvalue})
|
| Fa(...)
| Fa( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Fa(N3psi12WavefunctionE {lvalue})
|
| Fb(...)
| Fb( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Fb(N3psi12WavefunctionE {lvalue})
|
| X(...)
| X( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE X(N3psi12WavefunctionE {lvalue})
|
| add_postiteration_callback(...)
| add_postiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :
| docstring
|
| C++ signature :
| void add_postiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
|
| add_preiteration_callback(...)
| add_preiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :
| docstring
|
| C++ signature :
| void add_preiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
|
| alpha_orbital_space(...)
| alpha_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :
| docstring
|
| C++ signature :
| N3psi12OrbitalSpaceE alpha_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
|
| aotoso(...)
| aotoso( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE aotoso(N3psi12WavefunctionE {lvalue})
|
| atomic_point_charges(...)
| atomic_point_charges( (Wavefunction)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE atomic_point_charges(N3psi12WavefunctionE {lvalue})
|
| basisset(...)
| basisset( (Wavefunction)arg1) -> BasisSet :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi8BasisSetEEE basisset(N3psi12WavefunctionE {lvalue})
|
| beta_orbital_space(...)
| beta_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :
| docstring
|
| C++ signature :
| N3psi12OrbitalSpaceE beta_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
|
| compute_energy(...)
| compute_energy( (Wavefunction)arg1) -> float :
| docstring
|
| C++ signature :
| d compute_energy(N3psi12WavefunctionE {lvalue})
|
| compute_gradient(...)
| compute_gradient( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE compute_gradient(N3psi12WavefunctionE {lvalue})
|
| deep_copy(...)
| deep_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
| docstring
|
| C++ signature :
| void deep_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
|
| doccpi(...)
| doccpi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE doccpi(N3psi12WavefunctionE {lvalue})
|
| energy(...)
| energy( (Wavefunction)arg1) -> float :
| docstring
|
| C++ signature :
| d energy(N3psi12WavefunctionE {lvalue})
|
| epsilon_a(...)
| epsilon_a( (Wavefunction)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE epsilon_a(N3psi12WavefunctionE {lvalue})
|
| epsilon_a_subset(...)
| epsilon_a_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE epsilon_a_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
|
| epsilon_b(...)
| epsilon_b( (Wavefunction)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE epsilon_b(N3psi12WavefunctionE {lvalue})
|
| epsilon_b_subset(...)
| epsilon_b_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE epsilon_b_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
|
| frequencies(...)
| frequencies( (Wavefunction)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE frequencies(N3psi12WavefunctionE {lvalue})
|
| frzcpi(...)
| frzcpi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE frzcpi(N3psi12WavefunctionE {lvalue})
|
| frzvpi(...)
| frzvpi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE frzvpi(N3psi12WavefunctionE {lvalue})
|
| gradient(...)
| gradient( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE gradient(N3psi12WavefunctionE {lvalue})
|
| hessian(...)
| hessian( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE hessian(N3psi12WavefunctionE {lvalue})
|
| molecule(...)
| molecule( (Wavefunction)arg1) -> Molecule :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi8MoleculeEEE molecule(N3psi12WavefunctionE {lvalue})
|
| nalpha(...)
| nalpha( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nalpha(N3psi12WavefunctionE {lvalue})
|
| nalpha( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nalpha(N3psi12WavefunctionE {lvalue})
|
| nalphapi(...)
| nalphapi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE nalphapi(N3psi12WavefunctionE {lvalue})
|
| name(...)
| name( (Wavefunction)arg1) -> str :
| The level of theory this wavefunction corresponds to.
|
| C++ signature :
| Ss name(N3psi12WavefunctionE {lvalue})
|
| nbeta(...)
| nbeta( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nbeta(N3psi12WavefunctionE {lvalue})
|
| nbeta( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nbeta(N3psi12WavefunctionE {lvalue})
|
| nbetapi(...)
| nbetapi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE nbetapi(N3psi12WavefunctionE {lvalue})
|
| nfrzc(...)
| nfrzc( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nfrzc(N3psi12WavefunctionE {lvalue})
|
| nirrep(...)
| nirrep( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nirrep(N3psi12WavefunctionE {lvalue})
|
| nmo(...)
| nmo( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nmo(N3psi12WavefunctionE {lvalue})
|
| nmopi(...)
| nmopi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE nmopi(N3psi12WavefunctionE {lvalue})
|
| normalmodes(...)
| normalmodes( (Wavefunction)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE normalmodes(N3psi12WavefunctionE {lvalue})
|
| nso(...)
| nso( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nso(N3psi12WavefunctionE {lvalue})
|
| nsopi(...)
| nsopi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE nsopi(N3psi12WavefunctionE {lvalue})
|
| reference_wavefunction(...)
| reference_wavefunction( (Wavefunction)arg1) -> Wavefunction :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi12WavefunctionEEE reference_wavefunction(N3psi12WavefunctionE {lvalue})
|
| same_a_b_dens(...)
| same_a_b_dens( (Wavefunction)arg1) -> bool :
| docstring
|
| C++ signature :
| b same_a_b_dens(N3psi12WavefunctionE {lvalue})
|
| same_a_b_orbs(...)
| same_a_b_orbs( (Wavefunction)arg1) -> bool :
| docstring
|
| C++ signature :
| b same_a_b_orbs(N3psi12WavefunctionE {lvalue})
|
| set_frequencies(...)
| set_frequencies( (Wavefunction)arg1, (Vector)arg2) -> None :
| docstring
|
| C++ signature :
| void set_frequencies(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6VectorEEE {lvalue})
|
| set_gradient(...)
| set_gradient( (Wavefunction)arg1, (Matrix)arg2) -> None :
| docstring
|
| C++ signature :
| void set_gradient(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
|
| set_hessian(...)
| set_hessian( (Wavefunction)arg1, (Matrix)arg2) -> None :
| docstring
|
| C++ signature :
| void set_hessian(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
|
| set_reference_wavefunction(...)
| set_reference_wavefunction( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
| docstring
|
| C++ signature :
| void set_reference_wavefunction(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
|
| shallow_copy(...)
| shallow_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
| docstring
|
| C++ signature :
| void shallow_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
|
| sobasisset(...)
| sobasisset( (Wavefunction)arg1) -> SOBasisSet :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi10SOBasisSetEEE sobasisset(N3psi12WavefunctionE {lvalue})
|
| soccpi(...)
| soccpi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE soccpi(N3psi12WavefunctionE {lvalue})
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class IO(Boost.Python.instance)
| docstring
|
| Method resolution order:
| IO
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1) -> None :
|
| C++ signature :
| void __init__(P7_object)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| close(...)
| close( (IO)arg1, (int)arg2, (int)arg3) -> None :
| docstring
|
| C++ signature :
| void close(N3psi4PSIOE {lvalue},j,i)
|
| open(...)
| open( (IO)arg1, (int)arg2, (int)arg3) -> None :
| docstring
|
| C++ signature :
| void open(N3psi4PSIOE {lvalue},j,i)
|
| open_check(...)
| open_check( (IO)arg1, (int)arg2) -> int :
| docstring
|
| C++ signature :
| i open_check(N3psi4PSIOE {lvalue},j)
|
| rehash(...)
| rehash( (IO)arg1, (int)arg2) -> None :
| docstring
|
| C++ signature :
| void rehash(N3psi4PSIOE {lvalue},j)
|
| set_pid(...)
| set_pid( (IO)arg1, (str)arg2) -> None :
| docstring
|
| C++ signature :
| void set_pid(N3psi4PSIOE {lvalue},Ss)
|
| state(...)
| state( (IO)arg1) -> int :
| docstring
|
| C++ signature :
| i state(N3psi4PSIOE {lvalue})
|
| tocclean(...)
| tocclean( (IO)arg1, (int)arg2, (str)arg3) -> None :
| docstring
|
| C++ signature :
| void tocclean(N3psi4PSIOE {lvalue},j,PKc)
|
| tocprint(...)
| tocprint( (IO)arg1, (int)arg2) -> None :
| docstring
|
| C++ signature :
| void tocprint(N3psi4PSIOE {lvalue},j)
|
| tocwrite(...)
| tocwrite( (IO)arg1, (int)arg2) -> None :
| docstring
|
| C++ signature :
| void tocwrite(N3psi4PSIOE {lvalue},j)
|
| ----------------------------------------------------------------------
| Static methods defined here:
|
| change_file_namespace(...)
| change_file_namespace( (int)arg1, (str)arg2, (str)arg3) -> None :
| docstring
|
| C++ signature :
| void change_file_namespace(j,Ss,Ss)
|
| get_default_namespace(...)
| get_default_namespace() -> str :
| docstring
|
| C++ signature :
| Ss get_default_namespace()
|
| set_default_namespace(...)
| set_default_namespace( (str)arg1) -> None :
| docstring
|
| C++ signature :
| void set_default_namespace(Ss)
|
| shared_object(...)
| shared_object() -> IO :
|
| C++ signature :
| N5boost10shared_ptrIN3psi4PSIOEEE shared_object()
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 32
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class IOManager(Boost.Python.instance)
| docstring
|
| Method resolution order:
| IOManager
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1) -> None :
|
| C++ signature :
| void __init__(P7_object)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| crashclean(...)
| crashclean( (IOManager)arg1) -> None :
| docstring
|
| C++ signature :
| void crashclean(N3psi11PSIOManagerE {lvalue})
|
| get_default_path(...)
| get_default_path( (IOManager)arg1) -> str :
| docstring
|
| C++ signature :
| Ss get_default_path(N3psi11PSIOManagerE {lvalue})
|
| get_file_path(...)
| get_file_path( (IOManager)arg1, (int)arg2) -> str :
| docstring
|
| C++ signature :
| Ss get_file_path(N3psi11PSIOManagerE {lvalue},i)
|
| mark_file_for_retention(...)
| mark_file_for_retention( (IOManager)arg1, (str)arg2, (bool)arg3) -> None :
| docstring
|
| C++ signature :
| void mark_file_for_retention(N3psi11PSIOManagerE {lvalue},Ss,b)
|
| print_out(...)
| print_out( (IOManager)arg1) -> None :
| docstring
|
| C++ signature :
| void print_out(N3psi11PSIOManagerE {lvalue})
|
| psiclean(...)
| psiclean( (IOManager)arg1) -> None :
| docstring
|
| C++ signature :
| void psiclean(N3psi11PSIOManagerE {lvalue})
|
| set_default_path(...)
| set_default_path( (IOManager)arg1, (str)arg2) -> None :
| docstring
|
| C++ signature :
| void set_default_path(N3psi11PSIOManagerE {lvalue},Ss)
|
| set_specific_path(...)
| set_specific_path( (IOManager)arg1, (int)arg2, (str)arg3) -> None :
| docstring
|
| C++ signature :
| void set_specific_path(N3psi11PSIOManagerE {lvalue},i,Ss)
|
| set_specific_retention(...)
| set_specific_retention( (IOManager)arg1, (int)arg2, (bool)arg3) -> None :
| docstring
|
| C++ signature :
| void set_specific_retention(N3psi11PSIOManagerE {lvalue},i,b)
|
| write_scratch_file(...)
| write_scratch_file( (IOManager)arg1, (str)arg2, (str)arg3) -> None :
| docstring
|
| C++ signature :
| void write_scratch_file(N3psi11PSIOManagerE {lvalue},Ss,Ss)
|
| ----------------------------------------------------------------------
| Static methods defined here:
|
| shared_object(...)
| shared_object() -> IOManager :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi11PSIOManagerEEE shared_object()
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 32
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class IntVector(Boost.Python.instance)
| docstring
|
| Method resolution order:
| IntVector
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1) -> None :
|
| C++ signature :
| void __init__(P7_object)
|
| __init__( (object)arg1, (int)arg2) -> None :
|
| C++ signature :
| void __init__(P7_object,i)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| dim(...)
| dim( (IntVector)arg1, (int)arg2) -> int :
| docstring
|
| C++ signature :
| i dim(N3psi9IntVectorE {lvalue},i)
|
| get(...)
| get( (IntVector)arg1, (int)arg2, (int)arg3) -> int :
| docstring
|
| C++ signature :
| i get(N3psi9IntVectorE {lvalue},i,i)
|
| nirrep(...)
| nirrep( (IntVector)arg1) -> int :
| docstring
|
| C++ signature :
| i nirrep(N3psi9IntVectorE {lvalue})
|
| print_out(...)
| print_out( (IntVector)arg1) -> None :
| docstring
|
| C++ signature :
| void print_out(N3psi9IntVectorE {lvalue})
|
| set(...)
| set( (IntVector)arg1, (int)arg2, (int)arg3, (int)arg4) -> None :
| docstring
|
| C++ signature :
| void set(N3psi9IntVectorE {lvalue},i,i,i)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 32
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class IntegralFactory(Boost.Python.instance)
| docstring
|
| Method resolution order:
| IntegralFactory
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1, (BasisSet)arg2, (BasisSet)arg3, (BasisSet)arg4, (BasisSet)arg5) -> None :
|
| C++ signature :
| void __init__(P7_object,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE)
|
| __init__( (object)arg1, (BasisSet)arg2 [, (BasisSet)arg3]) -> None :
|
| C++ signature :
| void __init__(P7_object,N5boost10shared_ptrIN3psi8BasisSetEEE [,N5boost10shared_ptrIN3psi8BasisSetEEE])
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ao_angular_momentum(...)
| ao_angular_momentum( (IntegralFactory)arg1 [, (int)arg2]) -> OneBodyAOInt :
| docstring
|
| C++ signature :
| PN3psi12OneBodyAOIntE ao_angular_momentum(N3psi15IntegralFactoryE {lvalue} [,i])
|
| ao_dipole(...)
| ao_dipole( (IntegralFactory)arg1 [, (int)arg2]) -> OneBodyAOInt :
| docstring
|
| C++ signature :
| PN3psi12OneBodyAOIntE ao_dipole(N3psi15IntegralFactoryE {lvalue} [,i])
|
| ao_kinetic(...)
| ao_kinetic( (IntegralFactory)arg1 [, (int)arg2]) -> OneBodyAOInt :
| docstring
|
| C++ signature :
| PN3psi12OneBodyAOIntE ao_kinetic(N3psi15IntegralFactoryE {lvalue} [,i])
|
| ao_multipoles(...)
| ao_multipoles( (IntegralFactory)arg1, (int)arg2) -> OneBodyAOInt :
| docstring
|
| C++ signature :
| PN3psi12OneBodyAOIntE ao_multipoles(N3psi15IntegralFactoryE {lvalue},i)
|
| ao_nabla(...)
| ao_nabla( (IntegralFactory)arg1 [, (int)arg2]) -> OneBodyAOInt :
| docstring
|
| C++ signature :
| PN3psi12OneBodyAOIntE ao_nabla(N3psi15IntegralFactoryE {lvalue} [,i])
|
| ao_overlap(...)
| ao_overlap( (IntegralFactory)arg1 [, (int)arg2]) -> OneBodyAOInt :
| docstring
|
| C++ signature :
| PN3psi12OneBodyAOIntE ao_overlap(N3psi15IntegralFactoryE {lvalue} [,i])
|
| ao_potential(...)
| ao_potential( (IntegralFactory)arg1 [, (int)arg2]) -> OneBodyAOInt :
| docstring
|
| C++ signature :
| PN3psi12OneBodyAOIntE ao_potential(N3psi15IntegralFactoryE {lvalue} [,i])
|
| ao_pseudospectral(...)
| ao_pseudospectral( (IntegralFactory)arg1 [, (int)arg2]) -> OneBodyAOInt :
| docstring
|
| C++ signature :
| PN3psi12OneBodyAOIntE ao_pseudospectral(N3psi15IntegralFactoryE {lvalue} [,i])
|
| ao_quadrupole(...)
| ao_quadrupole( (IntegralFactory)arg1) -> OneBodyAOInt :
| docstring
|
| C++ signature :
| PN3psi12OneBodyAOIntE ao_quadrupole(N3psi15IntegralFactoryE {lvalue})
|
| ao_traceless_quadrupole(...)
| ao_traceless_quadrupole( (IntegralFactory)arg1) -> OneBodyAOInt :
| docstring
|
| C++ signature :
| PN3psi12OneBodyAOIntE ao_traceless_quadrupole(N3psi15IntegralFactoryE {lvalue})
|
| electric_field(...)
| electric_field( (IntegralFactory)arg1) -> OneBodyAOInt :
| docstring
|
| C++ signature :
| PN3psi12OneBodyAOIntE electric_field(N3psi15IntegralFactoryE {lvalue})
|
| electrostatic(...)
| electrostatic( (IntegralFactory)arg1) -> OneBodyAOInt :
| docstring
|
| C++ signature :
| PN3psi12OneBodyAOIntE electrostatic(N3psi15IntegralFactoryE {lvalue})
|
| erf_complement_eri(...)
| erf_complement_eri( (IntegralFactory)arg1, (float)arg2 [, (int)arg3 [, (bool)arg4]]) -> TwoBodyAOInt :
| docstring
|
| C++ signature :
| PN3psi12TwoBodyAOIntE erf_complement_eri(N3psi15IntegralFactoryE {lvalue},d [,i [,b]])
|
| erf_eri(...)
| erf_eri( (IntegralFactory)arg1, (float)arg2 [, (int)arg3 [, (bool)arg4]]) -> TwoBodyAOInt :
| docstring
|
| C++ signature :
| PN3psi12TwoBodyAOIntE erf_eri(N3psi15IntegralFactoryE {lvalue},d [,i [,b]])
|
| eri(...)
| eri( (IntegralFactory)arg1 [, (int)arg2 [, (bool)arg3]]) -> TwoBodyAOInt :
| docstring
|
| C++ signature :
| PN3psi12TwoBodyAOIntE eri(N3psi15IntegralFactoryE {lvalue} [,i [,b]])
|
| f12(...)
| f12( (IntegralFactory)arg1, (CorrelationFactor)arg2 [, (int)arg3 [, (bool)arg4]]) -> TwoBodyAOInt :
| docstring
|
| C++ signature :
| PN3psi12TwoBodyAOIntE f12(N3psi15IntegralFactoryE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE [,i [,b]])
|
| f12_double_commutator(...)
| f12_double_commutator( (IntegralFactory)arg1, (CorrelationFactor)arg2 [, (int)arg3 [, (bool)arg4]]) -> TwoBodyAOInt :
| docstring
|
| C++ signature :
| PN3psi12TwoBodyAOIntE f12_double_commutator(N3psi15IntegralFactoryE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE [,i [,b]])
|
| f12_squared(...)
| f12_squared( (IntegralFactory)arg1, (CorrelationFactor)arg2 [, (int)arg3 [, (bool)arg4]]) -> TwoBodyAOInt :
| docstring
|
| C++ signature :
| PN3psi12TwoBodyAOIntE f12_squared(N3psi15IntegralFactoryE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE [,i [,b]])
|
| f12g12(...)
| f12g12( (IntegralFactory)arg1, (CorrelationFactor)arg2 [, (int)arg3 [, (bool)arg4]]) -> TwoBodyAOInt :
| docstring
|
| C++ signature :
| PN3psi12TwoBodyAOIntE f12g12(N3psi15IntegralFactoryE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE [,i [,b]])
|
| overlap_3c(...)
| overlap_3c( (IntegralFactory)arg1) -> ThreeCenterOverlapInt :
| docstring
|
| C++ signature :
| PN3psi21ThreeCenterOverlapIntE overlap_3c(N3psi15IntegralFactoryE {lvalue})
|
| shells_iterator(...)
| shells_iterator( (IntegralFactory)arg1) -> AOShellCombinationsIterator :
| docstring
|
| C++ signature :
| PN3psi27AOShellCombinationsIteratorE shells_iterator(N3psi15IntegralFactoryE {lvalue})
|
| so_multipoles(...)
| so_multipoles( (IntegralFactory)arg1, (int)arg2) -> object :
| docstring
|
| C++ signature :
| PN3psi12OneBodySOIntE so_multipoles(N3psi15IntegralFactoryE {lvalue},i)
|
| so_overlap(...)
| so_overlap( (IntegralFactory)arg1 [, (int)arg2]) -> object :
| docstring
|
| C++ signature :
| PN3psi12OneBodySOIntE so_overlap(N3psi15IntegralFactoryE {lvalue} [,i])
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class JK(Boost.Python.instance)
| docstring
|
| Method resolution order:
| JK
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| C_left(...)
| C_left( (JK)arg1) -> matrix_vector :
|
| C++ signature :
| St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE {lvalue} C_left(N3psi2JKE {lvalue})
|
| C_right(...)
| C_right( (JK)arg1) -> matrix_vector :
|
| C++ signature :
| St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE {lvalue} C_right(N3psi2JKE {lvalue})
|
| D(...)
| D( (JK)arg1) -> matrix_vector :
|
| C++ signature :
| St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE D(N3psi2JKE {lvalue})
|
| J(...)
| J( (JK)arg1) -> matrix_vector :
|
| C++ signature :
| St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE J(N3psi2JKE {lvalue})
|
| K(...)
| K( (JK)arg1) -> matrix_vector :
|
| C++ signature :
| St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE K(N3psi2JKE {lvalue})
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| compute(...)
| compute( (JK)arg1) -> None :
|
| C++ signature :
| void compute(N3psi2JKE {lvalue})
|
| finalize(...)
| finalize( (JK)arg1) -> None :
|
| C++ signature :
| void finalize(N3psi2JKE {lvalue})
|
| initialize(...)
| initialize( (JK)arg1) -> None :
|
| C++ signature :
| void initialize(N3psi2JKE {lvalue})
|
| print_header(...)
| print_header( (JK)arg1) -> None :
| docstring
|
| C++ signature :
| void print_header(N3psi2JKE {lvalue})
|
| wK(...)
| wK( (JK)arg1) -> matrix_vector :
|
| C++ signature :
| St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE wK(N3psi2JKE {lvalue})
|
| ----------------------------------------------------------------------
| Static methods defined here:
|
| build_JK(...)
| build_JK( (BasisSet)arg1) -> JK :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi2JKEEE build_JK(N5boost10shared_ptrIN3psi8BasisSetEEE)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class KineticInt(OneBodyAOInt)
| docstring
|
| Method resolution order:
| KineticInt
| OneBodyAOInt
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Methods inherited from OneBodyAOInt:
|
| compute_shell(...)
| compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :
| docstring
|
| C++ signature :
| void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
|
| set_enable_pybuffer(...)
| set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :
| docstring
|
| C++ signature :
| void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from OneBodyAOInt:
|
| basis
| The basis set on center one
|
| basis1
| The basis set on center one
|
| basis2
| The basis set on center two
|
| origin
| The origin about which the one body ints are being computed.
|
| py_buffer
| docstring
|
| py_buffer_object
| docstring
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class LaplaceDenominator(Boost.Python.instance)
| docstring
|
| Method resolution order:
| LaplaceDenominator
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1, (Vector)arg2, (Vector)arg3, (float)arg4) -> None :
|
| C++ signature :
| void __init__(P7_object,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE,d)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| denominator_occ(...)
| denominator_occ( (LaplaceDenominator)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE denominator_occ(N3psi18LaplaceDenominatorE {lvalue})
|
| denominator_vir(...)
| denominator_vir( (LaplaceDenominator)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE denominator_vir(N3psi18LaplaceDenominatorE {lvalue})
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class LibParallelHelper(Boost.Python.instance)
| Method resolution order:
| LibParallelHelper
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| AddTask(...)
| AddTask( (LibParallelHelper)arg1, (str)arg2, (int)arg3) -> None :
|
| C++ signature :
| void AddTask(N3psi11LibParallel17LibParallelHelperE {lvalue},N5boost6python3strE {lvalue},i)
|
| Begin(...)
| Begin( (LibParallelHelper)arg1) -> str :
|
| C++ signature :
| N5boost6python3strE Begin(N3psi11LibParallel17LibParallelHelperE {lvalue})
|
| Done(...)
| Done( (LibParallelHelper)arg1) -> bool :
|
| C++ signature :
| b Done(N3psi11LibParallel17LibParallelHelperE {lvalue})
|
| MakeJob(...)
| MakeJob( (LibParallelHelper)arg1) -> None :
|
| C++ signature :
| void MakeJob(N3psi11LibParallel17LibParallelHelperE {lvalue})
|
| Next(...)
| Next( (LibParallelHelper)arg1) -> str :
|
| C++ signature :
| N5boost6python3strE Next(N3psi11LibParallel17LibParallelHelperE {lvalue})
|
| Synch(...)
| Synch( (LibParallelHelper)arg1, (list)arg2, (int)arg3) -> list :
|
| C++ signature :
| N5boost6python4listE Synch(N3psi11LibParallel17LibParallelHelperE {lvalue},N5boost6python4listE {lvalue},i)
|
| __init__(...)
| __init__( (object)arg1) -> None :
|
| C++ signature :
| void __init__(P7_object)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 48
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class Localizer(Boost.Python.instance)
| docstring
|
| Method resolution order:
| Localizer
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| localize(...)
| localize( (Localizer)arg1) -> None :
| Perform the localization procedure
|
| C++ signature :
| void localize(N3psi9LocalizerE {lvalue})
|
| ----------------------------------------------------------------------
| Static methods defined here:
|
| build(...)
| build( (str)arg1, (BasisSet)arg2, (Matrix)arg3) -> Localizer :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi9LocalizerEEE build(Ss,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
|
| ----------------------------------------------------------------------
| Data descriptors defined here:
|
| L
| Localized orbital coefficients
|
| U
| Orbital rotation matrix
|
| converged
| Did the localization procedure converge?
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class Matrix(Boost.Python.instance)
| docstring
|
| Method resolution order:
| Matrix
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __getitem__(...)
| __getitem__( (Matrix)arg1, (tuple)arg2) -> float :
| docstring
|
| C++ signature :
| d __getitem__(N3psi6MatrixE {lvalue},N5boost6python5tupleE)
|
| __init__(...)
| __init__( (object)arg1) -> None :
|
| C++ signature :
| void __init__(P7_object)
|
| __init__( (object)arg1, (int)arg2, (int)arg3) -> None :
|
| C++ signature :
| void __init__(P7_object,i,i)
|
| __init__( (object)arg1, (str)arg2, (int)arg3, (int)arg4) -> None :
|
| C++ signature :
| void __init__(P7_object,Ss,i,i)
|
| __init__( (object)arg1, (str)arg2, (Dimension)arg3, (Dimension)arg4) -> None :
|
| C++ signature :
| void __init__(P7_object,Ss,N3psi9DimensionE,N3psi9DimensionE)
|
| __init__( (object)arg1, (str)arg2) -> None :
|
| C++ signature :
| void __init__(P7_object,Ss)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| __setitem__(...)
| __setitem__( (Matrix)arg1, (tuple)arg2, (float)arg3) -> None :
| docstring
|
| C++ signature :
| void __setitem__(N3psi6MatrixE {lvalue},N5boost6python5tupleE,d)
|
| accumulate_product(...)
| accumulate_product( (Matrix)arg1, (Matrix)arg2, (Matrix)arg3) -> None :
| docstring
|
| C++ signature :
| void accumulate_product(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
|
| add(...)
| add( (Matrix)arg1, (Matrix)arg2) -> None :
| docstring
|
| C++ signature :
| void add(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE)
|
| add_and_orthogonalize_row(...)
| add_and_orthogonalize_row( (Matrix)arg1, (Vector)arg2) -> bool :
| docstring
|
| C++ signature :
| b add_and_orthogonalize_row(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi6VectorEEE)
|
| array_interfaces(...)
| array_interfaces( (Matrix)arg1) -> list :
| docstring
|
| C++ signature :
| N5boost6python4listE array_interfaces(N5boost10shared_ptrIN3psi6MatrixEEE)
|
| back_transform(...)
| back_transform( (Matrix)arg1, (Matrix)arg2, (Matrix)arg3) -> None :
| docstring
|
| C++ signature :
| void back_transform(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
|
| canonical_orthogonalization(...)
| canonical_orthogonalization( (Matrix)arg1, (float)arg2 [, (Matrix)arg3]) -> Matrix :
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE canonical_orthogonalization(N3psi6MatrixE {lvalue},d [,N5boost10shared_ptrIN3psi6MatrixEEE])
|
| cholesky_factorize(...)
| cholesky_factorize( (Matrix)arg1) -> None :
| docstring
|
| C++ signature :
| void cholesky_factorize(N3psi6MatrixE {lvalue})
|
| clone(...)
| clone( (Matrix)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE clone(N3psi6MatrixE {lvalue})
|
| coldim(...)
| coldim( (Matrix)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE coldim(N3psi6MatrixE {lvalue})
|
| cols(...)
| cols( (Matrix)arg1, (int)arg2) -> int :
| docstring
|
| C++ signature :
| i cols(N3psi6MatrixE {lvalue},i)
|
| copy_lower_to_upper(...)
| copy_lower_to_upper( (Matrix)arg1) -> None :
| docstring
|
| C++ signature :
| void copy_lower_to_upper(N3psi6MatrixE {lvalue})
|
| copy_upper_to_lower(...)
| copy_upper_to_lower( (Matrix)arg1) -> None :
| docstring
|
| C++ signature :
| void copy_upper_to_lower(N3psi6MatrixE {lvalue})
|
| diagonalize(...)
| diagonalize( (Matrix)arg1, (Matrix)arg2, (Vector)arg3, (DiagonalizeOrder)arg4) -> None :
| docstring
|
| C++ signature :
| void diagonalize(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue},N5boost10shared_ptrIN3psi6VectorEEE {lvalue},N3psi17diagonalize_orderE)
|
| doublet(...)
| doublet( (Matrix)arg1, (Matrix)arg2, (bool)arg3, (bool)arg4) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE doublet(N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,b,b)
|
| gemm(...)
| gemm( (Matrix)arg1, (bool)arg2, (bool)arg3, (float)arg4, (Matrix)arg5, (Matrix)arg6, (float)arg7) -> None :
| docstring
|
| C++ signature :
| void gemm(N3psi6MatrixE {lvalue},b,b,d,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,d)
|
| get(...)
| get( (Matrix)arg1, (int)arg2, (int)arg3 [, (int)arg4]) -> float :
| docstring
|
| C++ signature :
| d get(N3psi6MatrixE {lvalue},i,i [,i])
|
| identity(...)
| identity( (Matrix)arg1) -> None :
| docstring
|
| C++ signature :
| void identity(N3psi6MatrixE {lvalue})
|
| invert(...)
| invert( (Matrix)arg1) -> None :
| docstring
|
| C++ signature :
| void invert(N3psi6MatrixE {lvalue})
|
| load(...)
| load( (Matrix)arg1, (str)arg2) -> None :
| docstring
|
| C++ signature :
| void load(N3psi6MatrixE {lvalue},Ss)
|
| load_mpqc(...)
| load_mpqc( (Matrix)arg1, (str)arg2) -> None :
| docstring
|
| C++ signature :
| void load_mpqc(N3psi6MatrixE {lvalue},Ss)
|
| name(...)
| name( (Matrix)arg1) -> str :
| docstring
|
| C++ signature :
| Ss name(N3psi6MatrixE {lvalue})
|
| nirrep(...)
| nirrep( (Matrix)arg1) -> int :
| docstring
|
| C++ signature :
| i nirrep(N3psi6MatrixE {lvalue})
|
| partial_cholesky_factorize(...)
| partial_cholesky_factorize( (Matrix)arg1, (float)arg2, (bool)arg3) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE partial_cholesky_factorize(N3psi6MatrixE {lvalue},d,b)
|
| power(...)
| power( (Matrix)arg1, (float)arg2, (float)arg3) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE power(N3psi6MatrixE {lvalue},d,d)
|
| print_out(...)
| print_out( (Matrix)arg1) -> None :
| docstring
|
| C++ signature :
| void print_out(N3psi6MatrixE {lvalue})
|
| project_out(...)
| project_out( (Matrix)arg1, (Matrix)arg2) -> None :
| docstring
|
| C++ signature :
| void project_out(N3psi6MatrixE {lvalue},N3psi6MatrixE {lvalue})
|
| remove_symmetry(...)
| remove_symmetry( (Matrix)arg1, (Matrix)arg2, (Matrix)arg3) -> None :
| docstring
|
| C++ signature :
| void remove_symmetry(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
|
| rms(...)
| rms( (Matrix)arg1) -> float :
| docstring
|
| C++ signature :
| d rms(N3psi6MatrixE {lvalue})
|
| rowdim(...)
| rowdim( (Matrix)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE rowdim(N3psi6MatrixE {lvalue})
|
| rows(...)
| rows( (Matrix)arg1, (int)arg2) -> int :
| docstring
|
| C++ signature :
| i rows(N3psi6MatrixE {lvalue},i)
|
| save(...)
| save( (Matrix)arg1, (str)arg2, (bool)arg3, (bool)arg4, (bool)arg5) -> None :
| docstring
|
| C++ signature :
| void save(N3psi6MatrixE {lvalue},Ss,b,b,b)
|
| scale(...)
| scale( (Matrix)arg1, (float)arg2) -> None :
| docstring
|
| C++ signature :
| void scale(N3psi6MatrixE {lvalue},d)
|
| scale_column(...)
| scale_column( (Matrix)arg1, (int)arg2, (int)arg3, (float)arg4) -> None :
| docstring
|
| C++ signature :
| void scale_column(N3psi6MatrixE {lvalue},i,i,d)
|
| scale_row(...)
| scale_row( (Matrix)arg1, (int)arg2, (int)arg3, (float)arg4) -> None :
| docstring
|
| C++ signature :
| void scale_row(N3psi6MatrixE {lvalue},i,i,d)
|
| schmidt(...)
| schmidt( (Matrix)arg1) -> None :
|
| C++ signature :
| void schmidt(N3psi6MatrixE {lvalue})
|
| set(...)
| set( (Matrix)arg1, (int)arg2, (int)arg3, (float)arg4) -> None :
| docstring
|
| C++ signature :
| void set(N3psi6MatrixE {lvalue},i,i,d)
|
| set( (Matrix)arg1, (int)arg2, (int)arg3, (int)arg4, (float)arg5) -> None :
| docstring
|
| C++ signature :
| void set(N3psi6MatrixE {lvalue},i,i,i,d)
|
| set( (Matrix)arg1, (list)arg2) -> None :
| docstring
|
| C++ signature :
| void set(N3psi6MatrixE {lvalue},N5boost6python4listE)
|
| set_name(...)
| set_name( (Matrix)arg1, (str)arg2) -> None :
| docstring
|
| C++ signature :
| void set_name(N3psi6MatrixE {lvalue},Ss)
|
| subtract(...)
| subtract( (Matrix)arg1, (Matrix)arg2) -> None :
| docstring
|
| C++ signature :
| void subtract(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE)
|
| sum_of_squares(...)
| sum_of_squares( (Matrix)arg1) -> float :
| docstring
|
| C++ signature :
| d sum_of_squares(N3psi6MatrixE {lvalue})
|
| symmetrize_gradient(...)
| symmetrize_gradient( (Matrix)arg1, (Molecule)arg2) -> None :
| docstring
|
| C++ signature :
| void symmetrize_gradient(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi8MoleculeEEE)
|
| symmetry(...)
| symmetry( (Matrix)arg1) -> int :
| docstring
|
| C++ signature :
| i symmetry(N3psi6MatrixE {lvalue})
|
| to_array(matrix, copy=True, dense=False)
| Converts a Psi4 Matrix or Vector to a numpy array. Either copies the data or simply
| consturcts a view.
|
| trace(...)
| trace( (Matrix)arg1) -> float :
| docstring
|
| C++ signature :
| d trace(N3psi6MatrixE {lvalue})
|
| transform(...)
| transform( (Matrix)arg1, (Matrix)arg2) -> None :
| docstring
|
| C++ signature :
| void transform(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE)
|
| transform( (Matrix)arg1, (Matrix)arg2 [, (Matrix)arg3]) -> None :
| docstring
|
| C++ signature :
| void transform(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE [,N5boost10shared_ptrIN3psi6MatrixEEE])
|
| vector_dot(...)
| vector_dot( (Matrix)arg1, (Matrix)arg2) -> float :
| docstring
|
| C++ signature :
| d vector_dot(N3psi6MatrixE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE)
|
| zero(...)
| zero( (Matrix)arg1) -> None :
| docstring
|
| C++ signature :
| void zero(N3psi6MatrixE {lvalue})
|
| zero_diagonal(...)
| zero_diagonal( (Matrix)arg1) -> None :
| docstring
|
| C++ signature :
| void zero_diagonal(N3psi6MatrixE {lvalue})
|
| zero_lower(...)
| zero_lower( (Matrix)arg1) -> None :
| docstring
|
| C++ signature :
| void zero_lower(N3psi6MatrixE {lvalue})
|
| zero_upper(...)
| zero_upper( (Matrix)arg1) -> None :
| docstring
|
| C++ signature :
| void zero_upper(N3psi6MatrixE {lvalue})
|
| ----------------------------------------------------------------------
| Class methods defined here:
|
| from_array = array_to_matrix(self, arr, name='New Matrix', dim1=None, dim2=None) from Boost.Python.class
| Converts a numpy array or list of numpy arrays into a Psi4 Matrix (irreped if list).
|
| Parameters
| ----------
| arr : array or list of arrays
| Numpy array or list of arrays to use as the data for a new psi4.Matrix
| name : str
| Name to give the new psi4.Matrix
| dim1 : list, tuple, or psi4.Dimension (optional)
| If a single dense numpy array is given, a dimension can be supplied to
| apply irreps to this array. Note that this discards all extra information
| given in the matrix besides the diagonal blocks determined by the passed
| dimension.
| dim2 :
| Same as dim1 only if using a Psi4.Dimension object.
|
| Returns
| -------
| ret : psi4.Vector or psi4.Matrix
| Returns the given Psi4 object
|
| Notes
| -----
| This is a generalized function to convert a NumPy array to
|
| Examples
| --------
|
| >>> data = np.random.rand(20)
| >>> vector = array_to_matrix(data)
|
| >>> irrep_data = [np.random.rand(2, 2), np.empty(shape=(0,3)), np.random.rand(4, 4)]
| >>> matrix = array_to_matrix(irrep_data)
| >>> print matrix.rowspi().to_tuple()
| >>> (2, 0, 4)
|
| ----------------------------------------------------------------------
| Data descriptors defined here:
|
| __array_interface__
| docstring
|
| np
|
| shape
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 32
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class MatrixFactory(Boost.Python.instance)
| docstring
|
| Method resolution order:
| MatrixFactory
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1) -> None :
|
| C++ signature :
| void __init__(P7_object)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| create_matrix(...)
| create_matrix( (MatrixFactory)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE create_matrix(N3psi13MatrixFactoryE {lvalue})
|
| create_matrix( (MatrixFactory)arg1, (str)arg2) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE create_matrix(N3psi13MatrixFactoryE {lvalue},Ss)
|
| ----------------------------------------------------------------------
| Static methods defined here:
|
| shared_object(...)
| shared_object() -> MatrixFactory :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi13MatrixFactoryEEE shared_object()
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 32
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class MintsHelper(Boost.Python.instance)
| docstring
|
| Method resolution order:
| MintsHelper
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1, (BasisSet)arg2) -> None :
|
| C++ signature :
| void __init__(P7_object,N5boost10shared_ptrIN3psi8BasisSetEEE)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ao_angular_momentum(...)
| ao_angular_momentum( (MintsHelper)arg1) -> matrix_vector :
| docstring
|
| C++ signature :
| St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE ao_angular_momentum(N3psi11MintsHelperE {lvalue})
|
| ao_erf_eri(...)
| ao_erf_eri( (MintsHelper)arg1, (float)arg2) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE ao_erf_eri(N3psi11MintsHelperE {lvalue},d)
|
| ao_eri(...)
| ao_eri( (MintsHelper)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE ao_eri(N3psi11MintsHelperE {lvalue})
|
| ao_eri( (MintsHelper)arg1, (BasisSet)arg2, (BasisSet)arg3, (BasisSet)arg4, (BasisSet)arg5) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE ao_eri(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE)
|
| ao_eri_shell(...)
| ao_eri_shell( (MintsHelper)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE ao_eri_shell(N3psi11MintsHelperE {lvalue},i,i,i,i)
|
| ao_f12(...)
| ao_f12( (MintsHelper)arg1, (CorrelationFactor)arg2) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE ao_f12(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE)
|
| ao_f12( (MintsHelper)arg1, (CorrelationFactor)arg2, (BasisSet)arg3, (BasisSet)arg4, (BasisSet)arg5, (BasisSet)arg6) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE ao_f12(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE)
|
| ao_f12_double_commutator(...)
| ao_f12_double_commutator( (MintsHelper)arg1, (CorrelationFactor)arg2) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE ao_f12_double_commutator(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE)
|
| ao_f12_scaled(...)
| ao_f12_scaled( (MintsHelper)arg1, (CorrelationFactor)arg2) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE ao_f12_scaled(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE)
|
| ao_f12_scaled( (MintsHelper)arg1, (CorrelationFactor)arg2, (BasisSet)arg3, (BasisSet)arg4, (BasisSet)arg5, (BasisSet)arg6) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE ao_f12_scaled(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE)
|
| ao_f12_squared(...)
| ao_f12_squared( (MintsHelper)arg1, (CorrelationFactor)arg2) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE ao_f12_squared(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE)
|
| ao_f12_squared( (MintsHelper)arg1, (CorrelationFactor)arg2, (BasisSet)arg3, (BasisSet)arg4, (BasisSet)arg5, (BasisSet)arg6) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE ao_f12_squared(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE)
|
| ao_f12g12(...)
| ao_f12g12( (MintsHelper)arg1, (CorrelationFactor)arg2) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE ao_f12g12(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE)
|
| ao_kinetic(...)
| ao_kinetic( (MintsHelper)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE ao_kinetic(N3psi11MintsHelperE {lvalue})
|
| ao_kinetic( (MintsHelper)arg1, (BasisSet)arg2, (BasisSet)arg3) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE ao_kinetic(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE)
|
| ao_nabla(...)
| ao_nabla( (MintsHelper)arg1) -> matrix_vector :
| docstring
|
| C++ signature :
| St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE ao_nabla(N3psi11MintsHelperE {lvalue})
|
| ao_overlap(...)
| ao_overlap( (MintsHelper)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE ao_overlap(N3psi11MintsHelperE {lvalue})
|
| ao_overlap( (MintsHelper)arg1, (BasisSet)arg2, (BasisSet)arg3) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE ao_overlap(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE)
|
| ao_potential(...)
| ao_potential( (MintsHelper)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE ao_potential(N3psi11MintsHelperE {lvalue})
|
| ao_potential( (MintsHelper)arg1, (BasisSet)arg2, (BasisSet)arg3) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE ao_potential(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi8BasisSetEEE)
|
| basisset(...)
| basisset( (MintsHelper)arg1) -> BasisSet :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi8BasisSetEEE basisset(N3psi11MintsHelperE {lvalue})
|
| cdsalcs(...)
| cdsalcs( (MintsHelper)arg1, (int)arg2, (bool)arg3, (bool)arg4) -> CdSalcList :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi10CdSalcListEEE cdsalcs(N3psi11MintsHelperE {lvalue},i,b,b)
|
| factory(...)
| factory( (MintsHelper)arg1) -> MatrixFactory :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi13MatrixFactoryEEE factory(N3psi11MintsHelperE {lvalue})
|
| integral(...)
| integral( (MintsHelper)arg1) -> IntegralFactory :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi15IntegralFactoryEEE integral(N3psi11MintsHelperE {lvalue})
|
| integrals(...)
| integrals( (MintsHelper)arg1) -> None :
| docstring
|
| C++ signature :
| void integrals(N3psi11MintsHelperE {lvalue})
|
| integrals_erf(...)
| integrals_erf( (MintsHelper)arg1, (float)arg2) -> None :
| docstring
|
| C++ signature :
| void integrals_erf(N3psi11MintsHelperE {lvalue},d)
|
| integrals_erfc(...)
| integrals_erfc( (MintsHelper)arg1, (float)arg2) -> None :
| docstring
|
| C++ signature :
| void integrals_erfc(N3psi11MintsHelperE {lvalue},d)
|
| mo_erf_eri(...)
| mo_erf_eri( (MintsHelper)arg1, (float)arg2, (Matrix)arg3, (Matrix)arg4, (Matrix)arg5, (Matrix)arg6) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE mo_erf_eri(N3psi11MintsHelperE {lvalue},d,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
|
| mo_eri(...)
| mo_eri( (MintsHelper)arg1, (Matrix)arg2, (Matrix)arg3, (Matrix)arg4, (Matrix)arg5) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE mo_eri(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
|
| mo_f12(...)
| mo_f12( (MintsHelper)arg1, (CorrelationFactor)arg2, (Matrix)arg3, (Matrix)arg4, (Matrix)arg5, (Matrix)arg6) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE mo_f12(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
|
| mo_f12_double_commutator(...)
| mo_f12_double_commutator( (MintsHelper)arg1, (CorrelationFactor)arg2, (Matrix)arg3, (Matrix)arg4, (Matrix)arg5, (Matrix)arg6) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE mo_f12_double_commutator(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
|
| mo_f12_squared(...)
| mo_f12_squared( (MintsHelper)arg1, (CorrelationFactor)arg2, (Matrix)arg3, (Matrix)arg4, (Matrix)arg5, (Matrix)arg6) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE mo_f12_squared(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
|
| mo_f12g12(...)
| mo_f12g12( (MintsHelper)arg1, (CorrelationFactor)arg2, (Matrix)arg3, (Matrix)arg4, (Matrix)arg5, (Matrix)arg6) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE mo_f12g12(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi17CorrelationFactorEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
|
| mo_spin_eri(...)
| mo_spin_eri( (MintsHelper)arg1, (Matrix)arg2, (Matrix)arg3) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE mo_spin_eri(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
|
| mo_transform(...)
| mo_transform( (MintsHelper)arg1, (Matrix)arg2, (Matrix)arg3, (Matrix)arg4, (Matrix)arg5, (Matrix)arg6) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE mo_transform(N3psi11MintsHelperE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
|
| one_electron_integrals(...)
| one_electron_integrals( (MintsHelper)arg1) -> None :
| docstring
|
| C++ signature :
| void one_electron_integrals(N3psi11MintsHelperE {lvalue})
|
| one_electron_integrals( (MintsHelper)arg1) -> None :
| docstring
|
| C++ signature :
| void one_electron_integrals(N3psi11MintsHelperE {lvalue})
|
| petite_list(...)
| petite_list( (MintsHelper)arg1) -> PetiteList :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi10PetiteListEEE petite_list(N3psi11MintsHelperE {lvalue})
|
| petite_list1(...)
| petite_list1( (MintsHelper)arg1, (bool)arg2) -> PetiteList :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi10PetiteListEEE petite_list1(N3psi11MintsHelperE {lvalue},b)
|
| play(...)
| play( (MintsHelper)arg1) -> None :
| docstring
|
| C++ signature :
| void play(N3psi11MintsHelperE {lvalue})
|
| set_print(...)
| set_print( (MintsHelper)arg1, (int)arg2) -> None :
| docstring
|
| C++ signature :
| void set_print(N3psi11MintsHelperE {lvalue},i)
|
| so_angular_momentum(...)
| so_angular_momentum( (MintsHelper)arg1) -> matrix_vector :
| docstring
|
| C++ signature :
| St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE so_angular_momentum(N3psi11MintsHelperE {lvalue})
|
| so_dipole(...)
| so_dipole( (MintsHelper)arg1) -> matrix_vector :
| docstring
|
| C++ signature :
| St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE so_dipole(N3psi11MintsHelperE {lvalue})
|
| so_kinetic(...)
| so_kinetic( (MintsHelper)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE so_kinetic(N3psi11MintsHelperE {lvalue})
|
| so_nabla(...)
| so_nabla( (MintsHelper)arg1) -> matrix_vector :
| docstring
|
| C++ signature :
| St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE so_nabla(N3psi11MintsHelperE {lvalue})
|
| so_overlap(...)
| so_overlap( (MintsHelper)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE so_overlap(N3psi11MintsHelperE {lvalue})
|
| so_potential(...)
| so_potential( (MintsHelper)arg1, (bool)arg2) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE so_potential(N3psi11MintsHelperE {lvalue},b)
|
| so_quadrupole(...)
| so_quadrupole( (MintsHelper)arg1) -> matrix_vector :
| docstring
|
| C++ signature :
| St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE so_quadrupole(N3psi11MintsHelperE {lvalue})
|
| so_traceless_quadrupole(...)
| so_traceless_quadrupole( (MintsHelper)arg1) -> matrix_vector :
| docstring
|
| C++ signature :
| St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE so_traceless_quadrupole(N3psi11MintsHelperE {lvalue})
|
| sobasisset(...)
| sobasisset( (MintsHelper)arg1) -> SOBasisSet :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi10SOBasisSetEEE sobasisset(N3psi11MintsHelperE {lvalue})
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class MoldenWriter(Boost.Python.instance)
| docstring
|
| Method resolution order:
| MoldenWriter
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1, (Wavefunction)arg2) -> None :
|
| C++ signature :
| void __init__(P7_object,N5boost10shared_ptrIN3psi12WavefunctionEEE)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| write(...)
| write( (MoldenWriter)arg1, (str)arg2, (Matrix)arg3, (Matrix)arg4, (Vector)arg5, (Vector)arg6, (Vector)arg7, (Vector)arg8) -> None :
| docstring
|
| C++ signature :
| void write(N3psi12MoldenWriterE {lvalue},Ss,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE)
|
| writeNO(...)
| writeNO( (MoldenWriter)arg1, (str)arg2, (Matrix)arg3, (Matrix)arg4, (Vector)arg5, (Vector)arg6) -> None :
| docstring
|
| C++ signature :
| void writeNO(N3psi12MoldenWriterE {lvalue},Ss,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class Molecule(Boost.Python.instance)
| Class to store the elements, coordinates, fragmentation pattern, basis sets, charge, multiplicity, etc. of a molecule.
|
| Method resolution order:
| Molecule
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| BFS(self)
| Perform a breadth-first search (BFS) on the real atoms
| in molecule, returning an array of atom indices of fragments.
| Relies upon van der Waals radii and so faulty for close
| (esp. hydrogen-bonded) fragments. Original code from
| Michael S. Marshall.
|
| Z(...)
| Z( (Molecule)arg1, (int)arg2) -> float :
| Nuclear charge of atom
|
| C++ signature :
| d Z(N3psi8MoleculeE {lvalue},i)
|
| __getattr__ = new_get_attr(self, name)
| Function to redefine __getattr__ method of molecule class.
|
| __init__(...)
| __init__( (object)arg1) -> None :
|
| C++ signature :
| void __init__(P7_object)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| __setattr__ = new_set_attr(self, name, value)
| Function to redefine __setattr__ method of molecule class.
|
| activate_all_fragments(...)
| activate_all_fragments( (Molecule)arg1) -> None :
| Sets all fragments in the molecule to be active
|
| C++ signature :
| void activate_all_fragments(N3psi8MoleculeE {lvalue})
|
| add_atom(...)
| add_atom( (Molecule)arg1, (int)arg2, (float)arg3, (float)arg4, (float)arg5, (str)arg6, (float)arg7, (float)arg8, (int)arg9) -> None :
| Adds to Molecule arg1 an atom with atomic number arg2, Cartesian coordinates in Bohr (arg3, arg4, arg5), atomic symbol arg6, mass arg7, charge arg8 (optional), and lineno arg9 (optional)
|
| C++ signature :
| void add_atom(N3psi8MoleculeE {lvalue},i,d,d,d,PKc,d,d,i)
|
| atom_at_position(...)
| atom_at_position( (Molecule)arg1, (float)arg2, (float)arg3) -> int :
| Tests to see if an atom is at the position arg2 with a given tolerance arg3
|
| C++ signature :
| i atom_at_position(N3psi8MoleculeE {lvalue},Pd,d)
|
| center_of_mass(...)
| center_of_mass( (Molecule)arg1) -> Vector3 :
| Computes center of mass of molecule (does not translate molecule)
|
| C++ signature :
| N3psi7Vector3E center_of_mass(N3psi8MoleculeE {lvalue})
|
| charge(...)
| charge( (Molecule)arg1, (int)arg2) -> float :
| Gets charge of atom
|
| C++ signature :
| d charge(N3psi8MoleculeE {lvalue},i)
|
| clone(...)
| clone( (Molecule)arg1) -> Molecule :
| Returns a new Molecule identical to arg1
|
| C++ signature :
| N3psi8MoleculeE clone(N3psi8MoleculeE {lvalue})
|
| create_psi4_string_from_molecule(...)
| create_psi4_string_from_molecule( (Molecule)arg1) -> str :
| Gets a string reexpressing in input format the current states of the molecule
|
| C++ signature :
| Ss create_psi4_string_from_molecule(N3psi8MoleculeE {lvalue})
|
| deactivate_all_fragments(...)
| deactivate_all_fragments( (Molecule)arg1) -> None :
| Sets all fragments in the molecule to be inactive
|
| C++ signature :
| void deactivate_all_fragments(N3psi8MoleculeE {lvalue})
|
| extract_subsets(...)
| extract_subsets( (Molecule)arg1, (list)arg2, (list)arg3) -> Molecule :
| Returns copy of arg1 with arg2 fragments Real and arg3 fragments Ghost
|
| C++ signature :
| N5boost10shared_ptrIN3psi8MoleculeEEE extract_subsets(N3psi8MoleculeE {lvalue},N5boost6python4listE,N5boost6python4listE)
|
| extract_subsets( (Molecule)arg1, (list)arg2, (int)arg3) -> Molecule :
| Returns copy of arg1 with arg2 fragments Real and arg3 fragment Ghost
|
| C++ signature :
| N5boost10shared_ptrIN3psi8MoleculeEEE extract_subsets(N3psi8MoleculeE {lvalue},N5boost6python4listE,i)
|
| extract_subsets( (Molecule)arg1, (int)arg2, (list)arg3) -> Molecule :
| Returns copy of arg1 with arg2 fragment Real and arg3 fragments Ghost
|
| C++ signature :
| N5boost10shared_ptrIN3psi8MoleculeEEE extract_subsets(N3psi8MoleculeE {lvalue},i,N5boost6python4listE)
|
| extract_subsets( (Molecule)arg1, (int)arg2, (int)arg3) -> Molecule :
| Returns copy of arg1 with arg2 fragment Real and arg3 fragment Ghost
|
| C++ signature :
| N5boost10shared_ptrIN3psi8MoleculeEEE extract_subsets(N3psi8MoleculeE {lvalue},i,i)
|
| extract_subsets( (Molecule)arg1, (list)arg2) -> Molecule :
| Returns copy of arg1 with arg2 fragments Real
|
| C++ signature :
| N5boost10shared_ptrIN3psi8MoleculeEEE extract_subsets(N3psi8MoleculeE {lvalue},N5boost6python4listE)
|
| extract_subsets( (Molecule)arg1, (int)arg2) -> Molecule :
| Returns copy of arg1 with arg2 fragment Real
|
| C++ signature :
| N5boost10shared_ptrIN3psi8MoleculeEEE extract_subsets(N3psi8MoleculeE {lvalue},i)
|
| find_point_group(...)
| find_point_group( (Molecule)arg1, (float)arg2) -> PointGroup :
| Finds computational molecular point group, user can override this with the symmetry keyword
|
| C++ signature :
| N5boost10shared_ptrIN3psi10PointGroupEEE find_point_group(N3psi8MoleculeE {lvalue},d)
|
| fix_com(...)
| fix_com( (Molecule)arg1, (bool)arg2) -> None :
| Whether to fix the Cartesian position, or to translate to the C.O.M.
|
| C++ signature :
| void fix_com(N3psi8MoleculeE {lvalue},b)
|
| fix_orientation(...)
| fix_orientation( (Molecule)arg1, (bool)arg2) -> None :
| Fix the orientation at its current frame
|
| C++ signature :
| void fix_orientation(N3psi8MoleculeE {lvalue},b)
|
| form_symmetry_information(...)
| form_symmetry_information( (Molecule)arg1, (float)arg2) -> None :
| Uses the point group object obtain by calling point_group()
|
| C++ signature :
| void form_symmetry_information(N3psi8MoleculeE {lvalue},d)
|
| geometry(...)
| geometry( (Molecule)arg1) -> Matrix :
| Gets the geometry as a (Natom X 3) matrix of coordinates (in Bohr)
|
| C++ signature :
| N3psi6MatrixE geometry(N3psi8MoleculeE {lvalue})
|
| get_full_point_group(...)
| get_full_point_group( (Molecule)arg1) -> str :
| Gets point group name such as C3v or S8
|
| C++ signature :
| Ss get_full_point_group(N3psi8MoleculeE {lvalue})
|
| get_variable(...)
| get_variable( (Molecule)arg1, (str)arg2) -> float :
| Checks if variable arg2 is in the list, sets it to val and returns true if it is, and returns false if not
|
| C++ signature :
| d get_variable(N3psi8MoleculeE {lvalue},Ss)
|
| is_variable(...)
| is_variable( (Molecule)arg1, (str)arg2) -> bool :
| Checks if variable arg2 is in the list, returns true if it is, and returns false if not
|
| C++ signature :
| b is_variable(N3psi8MoleculeE {lvalue},Ss)
|
| label(...)
| label( (Molecule)arg1, (int)arg2) -> str :
| Gets the original label of the atom as given in the input file (C2, H4)
|
| C++ signature :
| Ss label(N3psi8MoleculeE {lvalue},i)
|
| mass(...)
| mass( (Molecule)arg1, (int)arg2) -> float :
| Gets mass of atom arg2
|
| C++ signature :
| d mass(N3psi8MoleculeE {lvalue},i)
|
| molecular_charge(...)
| molecular_charge( (Molecule)arg1) -> int :
| Gets the molecular charge
|
| C++ signature :
| i molecular_charge(N3psi8MoleculeE {lvalue})
|
| move_to_com(...)
| move_to_com( (Molecule)arg1) -> None :
| Moves molecule to center of mass
|
| C++ signature :
| void move_to_com(N3psi8MoleculeE {lvalue})
|
| multiplicity(...)
| multiplicity( (Molecule)arg1) -> int :
| Gets the multiplicity (defined as 2Ms + 1)
|
| C++ signature :
| i multiplicity(N3psi8MoleculeE {lvalue})
|
| name(...)
| name( (Molecule)arg1) -> str :
| Gets molecule name
|
| C++ signature :
| Ss name(N3psi8MoleculeE {lvalue})
|
| natom(...)
| natom( (Molecule)arg1) -> int :
| Number of real atoms
|
| C++ signature :
| i natom(N3psi8MoleculeE {lvalue})
|
| nfragments(...)
| nfragments( (Molecule)arg1) -> int :
| Gets the number of fragments in the molecule
|
| C++ signature :
| i nfragments(N3psi8MoleculeE {lvalue})
|
| nuclear_repulsion_energy(...)
| nuclear_repulsion_energy( (Molecule)arg1) -> float :
| Computes nuclear repulsion energy
|
| C++ signature :
| d nuclear_repulsion_energy(N3psi8MoleculeE {lvalue})
|
| point_group(...)
| point_group( (Molecule)arg1) -> PointGroup :
| Returns the current point group object
|
| C++ signature :
| N5boost10shared_ptrIN3psi10PointGroupEEE point_group(N3psi8MoleculeE {lvalue})
|
| print_cluster(...)
| print_cluster( (Molecule)arg1) -> None :
| Prints the molecule in Cartesians in input units adding fragment separators
|
| C++ signature :
| void print_cluster(N3psi8MoleculeE {lvalue})
|
| print_in_input_format(...)
| print_in_input_format( (Molecule)arg1) -> None :
| Prints the molecule as Cartesian or ZMatrix entries, just as inputted.
|
| C++ signature :
| void print_in_input_format(N3psi8MoleculeE {lvalue})
|
| print_out(...)
| print_out( (Molecule)arg1) -> None :
| Prints the molecule in Cartesians in input units
|
| C++ signature :
| void print_out(N3psi8MoleculeE {lvalue})
|
| print_out_in_angstrom(...)
| print_out_in_angstrom( (Molecule)arg1) -> None :
| Prints the molecule in Cartesians in Angstroms
|
| C++ signature :
| void print_out_in_angstrom(N3psi8MoleculeE {lvalue})
|
| print_out_in_bohr(...)
| print_out_in_bohr( (Molecule)arg1) -> None :
| Prints the molecule in Cartesians in Bohr
|
| C++ signature :
| void print_out_in_bohr(N3psi8MoleculeE {lvalue})
|
| reinterpret_coordentry(...)
| reinterpret_coordentry( (Molecule)arg1, (bool)arg2) -> None :
| Do reinterpret coordinate entries during update_geometry().
|
| C++ signature :
| void reinterpret_coordentry(N3psi8MoleculeE {lvalue},b)
|
| reset_point_group(...)
| reset_point_group( (Molecule)arg1, (str)arg2) -> None :
| Overrides symmetry from outside the molecule string
|
| C++ signature :
| void reset_point_group(N3psi8MoleculeE {lvalue},Ss)
|
| rotational_constants(...)
| rotational_constants( (Molecule)arg1, (float)arg2) -> Vector :
| Prints the rotational constants of the molecule
|
| C++ signature :
| N3psi6VectorE rotational_constants(N3psi8MoleculeE {lvalue},d)
|
| run_dftd3(self, func=None, dashlvl=None, dashparam=None, dertype=None, verbose=False)
| Function to call Grimme's dftd3 program (http://toc.uni-muenster.de/DFTD3/)
| to compute the -D correction of level *dashlvl* using parameters for
| the functional *func*. The dictionary *dashparam* can be used to supply
| a full set of dispersion parameters in the absense of *func* or to supply
| individual overrides in the presence of *func*. Returns energy if *dertype* is 0,
| gradient if *dertype* is 1, else tuple of energy and gradient if *dertype*
| unspecified. The dftd3 executable must be independently compiled and found in
| :envvar:`PATH` or :envvar:`PSIPATH`.
| *self* may be either a qcdb.Molecule (sensibly) or a psi4.Molecule
| (works b/c psi4.Molecule has been extended by this method py-side and
| only public interface fns used) or a string that can be instantiated
| into a qcdb.Molecule.
|
| save_string_xyz(...)
| save_string_xyz( (Molecule)arg1) -> str :
| Saves the string of an XYZ file to arg2
|
| C++ signature :
| Ss save_string_xyz(N3psi8MoleculeE {lvalue})
|
| save_string_xyz_file(...)
| save_string_xyz_file( (Molecule)arg1) -> str :
| Saves an XYZ file to arg2
|
| C++ signature :
| Ss save_string_xyz_file(N3psi8MoleculeE {lvalue})
|
| save_xyz_file(...)
| save_xyz_file( (Molecule)arg1, (str)arg2, (bool)arg3) -> None :
| Saves an XYZ file to arg2
|
| C++ signature :
| void save_xyz_file(N3psi8MoleculeE {lvalue},Ss,b)
|
| schoenflies_symbol(...)
| schoenflies_symbol( (Molecule)arg1) -> str :
| Returns the Schoenflies symbol
|
| C++ signature :
| Ss schoenflies_symbol(N3psi8MoleculeE {lvalue})
|
| set_active_fragment(...)
| set_active_fragment( (Molecule)arg1, (int)arg2) -> None :
| Sets the specified fragment arg2 to be Real
|
| C++ signature :
| void set_active_fragment(N3psi8MoleculeE {lvalue},i)
|
| set_active_fragments(...)
| set_active_fragments( (Molecule)arg1, (list)arg2) -> None :
| Sets the specified list arg2 of fragments to be Real
|
| C++ signature :
| void set_active_fragments(N3psi8MoleculeE {lvalue},N5boost6python4listE)
|
| set_basis_all_atoms(...)
| set_basis_all_atoms( (Molecule)arg1, (str)arg2, (str)arg3) -> None :
| Sets basis set arg2 to all atoms
|
| C++ signature :
| void set_basis_all_atoms(N3psi8MoleculeE {lvalue},Ss,Ss)
|
| set_basis_by_label(...)
| set_basis_by_label( (Molecule)arg1, (str)arg2, (str)arg3, (str)arg4) -> None :
| Sets basis set arg3 to all atoms with label (e.g., H4) arg2
|
| C++ signature :
| void set_basis_by_label(N3psi8MoleculeE {lvalue},Ss,Ss,Ss)
|
| set_basis_by_symbol(...)
| set_basis_by_symbol( (Molecule)arg1, (str)arg2, (str)arg3, (str)arg4) -> None :
| Sets basis set arg3 to all atoms with symbol (e.g., H) arg2
|
| C++ signature :
| void set_basis_by_symbol(N3psi8MoleculeE {lvalue},Ss,Ss,Ss)
|
| set_geometry(...)
| set_geometry( (Molecule)arg1, (Matrix)arg2) -> None :
| Sets the geometry, given a (Natom X 3) matrix arg2 of coordinates (in Bohr)
|
| C++ signature :
| void set_geometry(N3psi8MoleculeE {lvalue},N3psi6MatrixE)
|
| set_ghost_fragment(...)
| set_ghost_fragment( (Molecule)arg1, (int)arg2) -> None :
| Sets the specified fragment arg2 to be Ghost
|
| C++ signature :
| void set_ghost_fragment(N3psi8MoleculeE {lvalue},i)
|
| set_ghost_fragments(...)
| set_ghost_fragments( (Molecule)arg1, (list)arg2) -> None :
| Sets the specified list arg2 of fragments to be Ghost
|
| C++ signature :
| void set_ghost_fragments(N3psi8MoleculeE {lvalue},N5boost6python4listE)
|
| set_mass(...)
| set_mass( (Molecule)arg1, (int)arg2, (float)arg3) -> None :
| Gets mass of atom arg2
|
| C++ signature :
| void set_mass(N3psi8MoleculeE {lvalue},i,d)
|
| set_molecular_charge(...)
| set_molecular_charge( (Molecule)arg1, (int)arg2) -> None :
| Sets the molecular charge
|
| C++ signature :
| void set_molecular_charge(N3psi8MoleculeE {lvalue},i)
|
| set_multiplicity(...)
| set_multiplicity( (Molecule)arg1, (int)arg2) -> None :
| Sets the multiplicity (defined as 2Ms + 1)
|
| C++ signature :
| void set_multiplicity(N3psi8MoleculeE {lvalue},i)
|
| set_name(...)
| set_name( (Molecule)arg1, (str)arg2) -> None :
| Sets molecule name
|
| C++ signature :
| void set_name(N3psi8MoleculeE {lvalue},Ss)
|
| set_point_group(...)
| set_point_group( (Molecule)arg1, (PointGroup)arg2) -> None :
| Sets the molecular point group to the point group object arg2
|
| C++ signature :
| void set_point_group(N3psi8MoleculeE {lvalue},N5boost10shared_ptrIN3psi10PointGroupEEE)
|
| set_variable(...)
| set_variable( (Molecule)arg1, (str)arg2, (float)arg3) -> None :
| Assigns the value arg3 to the variable arg2 in the list of geometry variables, then calls update_geometry()
|
| C++ signature :
| void set_variable(N3psi8MoleculeE {lvalue},Ss,d)
|
| symbol(...)
| symbol( (Molecule)arg1, (int)arg2) -> str :
| Gets the cleaned up label of atom arg2 (C2 => C, H4 = H)
|
| C++ signature :
| Ss symbol(N3psi8MoleculeE {lvalue},i)
|
| symmetrize(...)
| symmetrize( (Molecule)arg1, (float)arg2) -> None :
| Finds the highest point Abelian point group within the specified tolerance, and forces the geometry to have that symmetry.
|
| C++ signature :
| void symmetrize(N3psi8MoleculeE {lvalue},d)
|
| translate(...)
| translate( (Molecule)arg1, (Vector3)arg2) -> None :
| Translates molecule by arg2
|
| C++ signature :
| void translate(N3psi8MoleculeE {lvalue},N3psi7Vector3E)
|
| update_geometry(...)
| update_geometry( (Molecule)arg1) -> None :
| Reevaluates the geometry with current variable values, orientation directives, etc. Must be called after initial Molecule definition by string.
|
| C++ signature :
| void update_geometry(N3psi8MoleculeE {lvalue})
|
| x(...)
| x( (Molecule)arg1, (int)arg2) -> float :
| x position of atom
|
| C++ signature :
| d x(N3psi8MoleculeE {lvalue},i)
|
| y(...)
| y( (Molecule)arg1, (int)arg2) -> float :
| y position of atom
|
| C++ signature :
| d y(N3psi8MoleculeE {lvalue},i)
|
| z(...)
| z( (Molecule)arg1, (int)arg2) -> float :
| z position of atom
|
| C++ signature :
| d z(N3psi8MoleculeE {lvalue},i)
|
| ----------------------------------------------------------------------
| Static methods defined here:
|
| create_molecule_from_string(...)
| create_molecule_from_string( (str)arg1) -> Molecule :
| Returns a new Molecule with member data from the geometry string arg1 in psi4 format
|
| C++ signature :
| N5boost10shared_ptrIN3psi8MoleculeEEE create_molecule_from_string(Ss)
|
| ----------------------------------------------------------------------
| Data descriptors defined here:
|
| units
| Units (Angstrom or Bohr) used to define the geometry
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 32
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class MultipoleInt(OneBodyAOInt)
| docstring
|
| Method resolution order:
| MultipoleInt
| OneBodyAOInt
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Methods inherited from OneBodyAOInt:
|
| compute_shell(...)
| compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :
| docstring
|
| C++ signature :
| void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
|
| set_enable_pybuffer(...)
| set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :
| docstring
|
| C++ signature :
| void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from OneBodyAOInt:
|
| basis
| The basis set on center one
|
| basis1
| The basis set on center one
|
| basis2
| The basis set on center two
|
| origin
| The origin about which the one body ints are being computed.
|
| py_buffer
| docstring
|
| py_buffer_object
| docstring
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class MultipoleSymmetry(Boost.Python.instance)
| docstring
|
| Method resolution order:
| MultipoleSymmetry
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1, (int)arg2, (Molecule)arg3, (IntegralFactory)arg4, (MatrixFactory)arg5) -> None :
|
| C++ signature :
| void __init__(P7_object,i,N5boost10shared_ptrIN3psi8MoleculeEEE,N5boost10shared_ptrIN3psi15IntegralFactoryEEE,N5boost10shared_ptrIN3psi13MatrixFactoryEEE)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| create_matrices(...)
| create_matrices( (MultipoleSymmetry)arg1, (str)arg2) -> matrix_vector :
| docstring
|
| C++ signature :
| St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE create_matrices(N3psi16OperatorSymmetryE {lvalue},Ss)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class NBOWriter(Boost.Python.instance)
| docstring
|
| Method resolution order:
| NBOWriter
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1, (Wavefunction)arg2) -> None :
|
| C++ signature :
| void __init__(P7_object,N5boost10shared_ptrIN3psi12WavefunctionEEE)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| write(...)
| write( (NBOWriter)arg1, (str)arg2) -> None :
| docstring
|
| C++ signature :
| void write(N3psi9NBOWriterE {lvalue},Ss)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class NablaInt(OneBodyAOInt)
| docstring
|
| Method resolution order:
| NablaInt
| OneBodyAOInt
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Methods inherited from OneBodyAOInt:
|
| compute_shell(...)
| compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :
| docstring
|
| C++ signature :
| void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
|
| set_enable_pybuffer(...)
| set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :
| docstring
|
| C++ signature :
| void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from OneBodyAOInt:
|
| basis
| The basis set on center one
|
| basis1
| The basis set on center one
|
| basis2
| The basis set on center two
|
| origin
| The origin about which the one body ints are being computed.
|
| py_buffer
| docstring
|
| py_buffer_object
| docstring
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class OEProp(Boost.Python.instance)
| docstring
|
| Method resolution order:
| OEProp
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1, (Wavefunction)arg2) -> None :
|
| C++ signature :
| void __init__(P7_object,N5boost10shared_ptrIN3psi12WavefunctionEEE)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| add(...)
| add( (OEProp)arg1, (str)arg2) -> None :
| docstring
|
| C++ signature :
| void add(N3psi6OEPropE {lvalue},Ss)
|
| clear(...)
| clear( (OEProp)arg1) -> None :
| docstring
|
| C++ signature :
| void clear(N3psi6OEPropE {lvalue})
|
| compute(...)
| compute( (OEProp)arg1) -> None :
| docstring
|
| C++ signature :
| void compute(N3psi6OEPropE {lvalue})
|
| set_Da_ao(...)
| set_Da_ao( (OEProp)arg1, (Matrix)arg2, (int)arg3) -> None :
| docstring
|
| C++ signature :
| void set_Da_ao(N3psi6OEPropE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,i)
|
| set_Da_mo(...)
| set_Da_mo( (OEProp)arg1, (Matrix)arg2) -> None :
| docstring
|
| C++ signature :
| void set_Da_mo(N3psi6OEPropE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE)
|
| set_Da_so(...)
| set_Da_so( (OEProp)arg1, (Matrix)arg2) -> None :
| docstring
|
| C++ signature :
| void set_Da_so(N3psi6OEPropE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE)
|
| set_Db_ao(...)
| set_Db_ao( (OEProp)arg1, (Matrix)arg2, (int)arg3) -> None :
| docstring
|
| C++ signature :
| void set_Db_ao(N3psi6OEPropE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE,i)
|
| set_Db_mo(...)
| set_Db_mo( (OEProp)arg1, (Matrix)arg2) -> None :
| docstring
|
| C++ signature :
| void set_Db_mo(N3psi6OEPropE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE)
|
| set_Db_so(...)
| set_Db_so( (OEProp)arg1, (Matrix)arg2) -> None :
| docstring
|
| C++ signature :
| void set_Db_so(N3psi6OEPropE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE)
|
| set_title(...)
| set_title( (OEProp)arg1, (str)arg2) -> None :
| docstring
|
| C++ signature :
| void set_title(N3psi6OEPropE {lvalue},Ss)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class OneBodyAOInt(Boost.Python.instance)
| docstring
|
| Method resolution order:
| OneBodyAOInt
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| compute_shell(...)
| compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :
| docstring
|
| C++ signature :
| void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
|
| set_enable_pybuffer(...)
| set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :
| docstring
|
| C++ signature :
| void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)
|
| ----------------------------------------------------------------------
| Data descriptors defined here:
|
| basis
| The basis set on center one
|
| basis1
| The basis set on center one
|
| basis2
| The basis set on center two
|
| origin
| The origin about which the one body ints are being computed.
|
| py_buffer
| docstring
|
| py_buffer_object
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class OrbitalSpace(Boost.Python.instance)
| docstring
|
| Method resolution order:
| OrbitalSpace
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| C(...)
| C( (OrbitalSpace)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE C(N3psi12OrbitalSpaceE {lvalue})
|
| __init__(...)
| __init__( (object)arg1, (str)arg2, (str)arg3, (Matrix)arg4, (Vector)arg5, (BasisSet)arg6, (IntegralFactory)arg7) -> None :
|
| C++ signature :
| void __init__(P7_object,Ss,Ss,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi15IntegralFactoryEEE)
|
| __init__( (object)arg1, (str)arg2, (str)arg3, (Matrix)arg4, (BasisSet)arg5, (IntegralFactory)arg6) -> None :
|
| C++ signature :
| void __init__(P7_object,Ss,Ss,N5boost10shared_ptrIN3psi6MatrixEEE,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi15IntegralFactoryEEE)
|
| __init__( (object)arg1, (str)arg2, (str)arg3, (Wavefunction)arg4) -> None :
|
| C++ signature :
| void __init__(P7_object,Ss,Ss,N5boost10shared_ptrIN3psi12WavefunctionEEE)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| basisset(...)
| basisset( (OrbitalSpace)arg1) -> BasisSet :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi8BasisSetEEE basisset(N3psi12OrbitalSpaceE {lvalue})
|
| dim(...)
| dim( (OrbitalSpace)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE dim(N3psi12OrbitalSpaceE {lvalue})
|
| evals(...)
| evals( (OrbitalSpace)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE evals(N3psi12OrbitalSpaceE {lvalue})
|
| id(...)
| id( (OrbitalSpace)arg1) -> str :
| docstring
|
| C++ signature :
| Ss id(N3psi12OrbitalSpaceE {lvalue})
|
| integral(...)
| integral( (OrbitalSpace)arg1) -> IntegralFactory :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi15IntegralFactoryEEE integral(N3psi12OrbitalSpaceE {lvalue})
|
| name(...)
| name( (OrbitalSpace)arg1) -> str :
| docstring
|
| C++ signature :
| Ss name(N3psi12OrbitalSpaceE {lvalue})
|
| nirrep(...)
| nirrep( (OrbitalSpace)arg1) -> int :
| docstring
|
| C++ signature :
| i nirrep(N3psi12OrbitalSpaceE {lvalue})
|
| print_out(...)
| print_out( (OrbitalSpace)arg1) -> None :
| docstring
|
| C++ signature :
| void print_out(N3psi12OrbitalSpaceE {lvalue})
|
| ----------------------------------------------------------------------
| Static methods defined here:
|
| build_cabs_space(...)
| build_cabs_space( (OrbitalSpace)arg1, (OrbitalSpace)arg2, (float)arg3) -> OrbitalSpace :
| docstring
|
| C++ signature :
| N3psi12OrbitalSpaceE build_cabs_space(N3psi12OrbitalSpaceE,N3psi12OrbitalSpaceE,d)
|
| build_ri_space(...)
| build_ri_space( (Molecule)arg1, (str)arg2, (str)arg3, (float)arg4) -> OrbitalSpace :
| docstring
|
| C++ signature :
| N3psi12OrbitalSpaceE build_ri_space(N5boost10shared_ptrIN3psi8MoleculeEEE,Ss,Ss,d)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class OverlapInt(OneBodyAOInt)
| docstring
|
| Method resolution order:
| OverlapInt
| OneBodyAOInt
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Methods inherited from OneBodyAOInt:
|
| compute_shell(...)
| compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :
| docstring
|
| C++ signature :
| void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
|
| set_enable_pybuffer(...)
| set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :
| docstring
|
| C++ signature :
| void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from OneBodyAOInt:
|
| basis
| The basis set on center one
|
| basis1
| The basis set on center one
|
| basis2
| The basis set on center two
|
| origin
| The origin about which the one body ints are being computed.
|
| py_buffer
| docstring
|
| py_buffer_object
| docstring
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class PMLocalizer(Localizer)
| docstring
|
| Method resolution order:
| PMLocalizer
| Localizer
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Methods inherited from Localizer:
|
| localize(...)
| localize( (Localizer)arg1) -> None :
| Perform the localization procedure
|
| C++ signature :
| void localize(N3psi9LocalizerE {lvalue})
|
| ----------------------------------------------------------------------
| Static methods inherited from Localizer:
|
| build(...)
| build( (str)arg1, (BasisSet)arg2, (Matrix)arg3) -> Localizer :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi9LocalizerEEE build(Ss,N5boost10shared_ptrIN3psi8BasisSetEEE,N5boost10shared_ptrIN3psi6MatrixEEE)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Localizer:
|
| L
| Localized orbital coefficients
|
| U
| Orbital rotation matrix
|
| converged
| Did the localization procedure converge?
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class PetiteList(Boost.Python.instance)
| docstring
|
| Method resolution order:
| PetiteList
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| aotoso(...)
| aotoso( (PetiteList)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE aotoso(N3psi10PetiteListE {lvalue})
|
| print(...)
| print( (PetiteList)arg1, (str)arg2) -> None :
| docstring
|
| C++ signature :
| void print(N3psi10PetiteListE {lvalue},Ss)
|
| sotoao(...)
| sotoao( (PetiteList)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE sotoao(N3psi10PetiteListE {lvalue})
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class PointGroup(Boost.Python.instance)
| docstring
|
| Method resolution order:
| PointGroup
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1) -> None :
|
| C++ signature :
| void __init__(P7_object)
|
| __init__( (object)arg1, (str)arg2) -> None :
|
| C++ signature :
| void __init__(P7_object,Ss)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| symbol(...)
| symbol( (PointGroup)arg1) -> str :
| Returns Schoenflies symbol for point group
|
| C++ signature :
| Ss symbol(N3psi10PointGroupE {lvalue})
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 32
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class PotentialInt(OneBodyAOInt)
| docstring
|
| Method resolution order:
| PotentialInt
| OneBodyAOInt
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Methods inherited from OneBodyAOInt:
|
| compute_shell(...)
| compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :
| docstring
|
| C++ signature :
| void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
|
| set_enable_pybuffer(...)
| set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :
| docstring
|
| C++ signature :
| void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from OneBodyAOInt:
|
| basis
| The basis set on center one
|
| basis1
| The basis set on center one
|
| basis2
| The basis set on center two
|
| origin
| The origin about which the one body ints are being computed.
|
| py_buffer
| docstring
|
| py_buffer_object
| docstring
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class Process(Boost.Python.instance)
| Method resolution order:
| Process
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1) -> None :
|
| C++ signature :
| void __init__(P7_object)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data descriptors defined here:
|
| environment
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 24
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class PseudoTrial(Boost.Python.instance)
| docstring
|
| Method resolution order:
| PseudoTrial
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __init__(...)
| __init__( (object)arg1) -> None :
|
| C++ signature :
| void __init__(P7_object)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| getA(...)
| getA( (PseudoTrial)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE getA(N3psi11PseudoTrialE {lvalue})
|
| getI(...)
| getI( (PseudoTrial)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE getI(N3psi11PseudoTrialE {lvalue})
|
| getIPS(...)
| getIPS( (PseudoTrial)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE getIPS(N3psi11PseudoTrialE {lvalue})
|
| getQ(...)
| getQ( (PseudoTrial)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE getQ(N3psi11PseudoTrialE {lvalue})
|
| getR(...)
| getR( (PseudoTrial)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE getR(N3psi11PseudoTrialE {lvalue})
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 32
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class PseudospectralInt(OneBodyAOInt)
| docstring
|
| Method resolution order:
| PseudospectralInt
| OneBodyAOInt
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Methods inherited from OneBodyAOInt:
|
| compute_shell(...)
| compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :
| docstring
|
| C++ signature :
| void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
|
| set_enable_pybuffer(...)
| set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :
| docstring
|
| C++ signature :
| void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from OneBodyAOInt:
|
| basis
| The basis set on center one
|
| basis1
| The basis set on center one
|
| basis2
| The basis set on center two
|
| origin
| The origin about which the one body ints are being computed.
|
| py_buffer
| docstring
|
| py_buffer_object
| docstring
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class PsiReturnType(Boost.Python.enum)
| docstring
|
| Method resolution order:
| PsiReturnType
| Boost.Python.enum
| __builtin__.int
| __builtin__.object
|
| Data and other attributes defined here:
|
| Balk = psi4.PsiReturnType.Balk
|
| EndLoop = psi4.PsiReturnType.EndLoop
|
| Failure = psi4.PsiReturnType.Failure
|
| Success = psi4.PsiReturnType.Success
|
| names = {'Balk': psi4.PsiReturnType.Balk, 'EndLoop': psi4.PsiReturnTyp...
|
| values = {0: psi4.PsiReturnType.Success, 1: psi4.PsiReturnType.Failure...
|
| ----------------------------------------------------------------------
| Methods inherited from Boost.Python.enum:
|
| __repr__(...)
| x.__repr__() <==> repr(x)
|
| __str__(...)
| x.__str__() <==> str(x)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.enum:
|
| name
|
| ----------------------------------------------------------------------
| Methods inherited from __builtin__.int:
|
| __abs__(...)
| x.__abs__() <==> abs(x)
|
| __add__(...)
| x.__add__(y) <==> x+y
|
| __and__(...)
| x.__and__(y) <==> x&y
|
| __cmp__(...)
| x.__cmp__(y) <==> cmp(x,y)
|
| __coerce__(...)
| x.__coerce__(y) <==> coerce(x, y)
|
| __div__(...)
| x.__div__(y) <==> x/y
|
| __divmod__(...)
| x.__divmod__(y) <==> divmod(x, y)
|
| __float__(...)
| x.__float__() <==> float(x)
|
| __floordiv__(...)
| x.__floordiv__(y) <==> x//y
|
| __format__(...)
|
| __getattribute__(...)
| x.__getattribute__('name') <==> x.name
|
| __getnewargs__(...)
|
| __hash__(...)
| x.__hash__() <==> hash(x)
|
| __hex__(...)
| x.__hex__() <==> hex(x)
|
| __index__(...)
| x[y:z] <==> x[y.__index__():z.__index__()]
|
| __int__(...)
| x.__int__() <==> int(x)
|
| __invert__(...)
| x.__invert__() <==> ~x
|
| __long__(...)
| x.__long__() <==> long(x)
|
| __lshift__(...)
| x.__lshift__(y) <==> x<<y
|
| __mod__(...)
| x.__mod__(y) <==> x%y
|
| __mul__(...)
| x.__mul__(y) <==> x*y
|
| __neg__(...)
| x.__neg__() <==> -x
|
| __nonzero__(...)
| x.__nonzero__() <==> x != 0
|
| __oct__(...)
| x.__oct__() <==> oct(x)
|
| __or__(...)
| x.__or__(y) <==> x|y
|
| __pos__(...)
| x.__pos__() <==> +x
|
| __pow__(...)
| x.__pow__(y[, z]) <==> pow(x, y[, z])
|
| __radd__(...)
| x.__radd__(y) <==> y+x
|
| __rand__(...)
| x.__rand__(y) <==> y&x
|
| __rdiv__(...)
| x.__rdiv__(y) <==> y/x
|
| __rdivmod__(...)
| x.__rdivmod__(y) <==> divmod(y, x)
|
| __rfloordiv__(...)
| x.__rfloordiv__(y) <==> y//x
|
| __rlshift__(...)
| x.__rlshift__(y) <==> y<<x
|
| __rmod__(...)
| x.__rmod__(y) <==> y%x
|
| __rmul__(...)
| x.__rmul__(y) <==> y*x
|
| __ror__(...)
| x.__ror__(y) <==> y|x
|
| __rpow__(...)
| y.__rpow__(x[, z]) <==> pow(x, y[, z])
|
| __rrshift__(...)
| x.__rrshift__(y) <==> y>>x
|
| __rshift__(...)
| x.__rshift__(y) <==> x>>y
|
| __rsub__(...)
| x.__rsub__(y) <==> y-x
|
| __rtruediv__(...)
| x.__rtruediv__(y) <==> y/x
|
| __rxor__(...)
| x.__rxor__(y) <==> y^x
|
| __sub__(...)
| x.__sub__(y) <==> x-y
|
| __truediv__(...)
| x.__truediv__(y) <==> x/y
|
| __trunc__(...)
| Truncating an Integral returns itself.
|
| __xor__(...)
| x.__xor__(y) <==> x^y
|
| bit_length(...)
| int.bit_length() -> int
|
| Number of bits necessary to represent self in binary.
| >>> bin(37)
| '0b100101'
| >>> (37).bit_length()
| 6
|
| conjugate(...)
| Returns self, the complex conjugate of any int.
|
| ----------------------------------------------------------------------
| Data descriptors inherited from __builtin__.int:
|
| denominator
| the denominator of a rational number in lowest terms
|
| imag
| the imaginary part of a complex number
|
| numerator
| the numerator of a rational number in lowest terms
|
| real
| the real part of a complex number
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from __builtin__.int:
|
| __new__ = <built-in method __new__ of type object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class Psi_Numpy_Interface(Boost.Python.instance)
| docstring
|
| Method resolution order:
| Psi_Numpy_Interface
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data descriptors defined here:
|
| __array_interface__
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class QuadrupoleInt(OneBodyAOInt)
| docstring
|
| Method resolution order:
| QuadrupoleInt
| OneBodyAOInt
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Methods inherited from OneBodyAOInt:
|
| compute_shell(...)
| compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :
| docstring
|
| C++ signature :
| void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
|
| set_enable_pybuffer(...)
| set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :
| docstring
|
| C++ signature :
| void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from OneBodyAOInt:
|
| basis
| The basis set on center one
|
| basis1
| The basis set on center one
|
| basis2
| The basis set on center two
|
| origin
| The origin about which the one body ints are being computed.
|
| py_buffer
| docstring
|
| py_buffer_object
| docstring
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class RHF(HF, Wavefunction)
| docstring
|
| Method resolution order:
| RHF
| HF
| Wavefunction
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Methods inherited from HF:
|
| occupation_a(...)
| occupation_a( (HF)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE occupation_a(N3psi3scf2HFE {lvalue})
|
| occupation_b(...)
| occupation_b( (HF)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE occupation_b(N3psi3scf2HFE {lvalue})
|
| semicanonicalize(...)
| semicanonicalize( (HF)arg1) -> None :
| docstring
|
| C++ signature :
| void semicanonicalize(N3psi3scf2HFE {lvalue})
|
| ----------------------------------------------------------------------
| Methods inherited from Wavefunction:
|
| Ca(...)
| Ca( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Ca(N3psi12WavefunctionE {lvalue})
|
| Ca_subset(...)
| Ca_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Ca_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
|
| Cb(...)
| Cb( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Cb(N3psi12WavefunctionE {lvalue})
|
| Cb_subset(...)
| Cb_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Cb_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
|
| Da(...)
| Da( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Da(N3psi12WavefunctionE {lvalue})
|
| Db(...)
| Db( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Db(N3psi12WavefunctionE {lvalue})
|
| Fa(...)
| Fa( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Fa(N3psi12WavefunctionE {lvalue})
|
| Fb(...)
| Fb( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Fb(N3psi12WavefunctionE {lvalue})
|
| X(...)
| X( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE X(N3psi12WavefunctionE {lvalue})
|
| add_postiteration_callback(...)
| add_postiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :
| docstring
|
| C++ signature :
| void add_postiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
|
| add_preiteration_callback(...)
| add_preiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :
| docstring
|
| C++ signature :
| void add_preiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
|
| alpha_orbital_space(...)
| alpha_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :
| docstring
|
| C++ signature :
| N3psi12OrbitalSpaceE alpha_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
|
| aotoso(...)
| aotoso( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE aotoso(N3psi12WavefunctionE {lvalue})
|
| atomic_point_charges(...)
| atomic_point_charges( (Wavefunction)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE atomic_point_charges(N3psi12WavefunctionE {lvalue})
|
| basisset(...)
| basisset( (Wavefunction)arg1) -> BasisSet :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi8BasisSetEEE basisset(N3psi12WavefunctionE {lvalue})
|
| beta_orbital_space(...)
| beta_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :
| docstring
|
| C++ signature :
| N3psi12OrbitalSpaceE beta_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
|
| compute_energy(...)
| compute_energy( (Wavefunction)arg1) -> float :
| docstring
|
| C++ signature :
| d compute_energy(N3psi12WavefunctionE {lvalue})
|
| compute_gradient(...)
| compute_gradient( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE compute_gradient(N3psi12WavefunctionE {lvalue})
|
| deep_copy(...)
| deep_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
| docstring
|
| C++ signature :
| void deep_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
|
| doccpi(...)
| doccpi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE doccpi(N3psi12WavefunctionE {lvalue})
|
| energy(...)
| energy( (Wavefunction)arg1) -> float :
| docstring
|
| C++ signature :
| d energy(N3psi12WavefunctionE {lvalue})
|
| epsilon_a(...)
| epsilon_a( (Wavefunction)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE epsilon_a(N3psi12WavefunctionE {lvalue})
|
| epsilon_a_subset(...)
| epsilon_a_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE epsilon_a_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
|
| epsilon_b(...)
| epsilon_b( (Wavefunction)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE epsilon_b(N3psi12WavefunctionE {lvalue})
|
| epsilon_b_subset(...)
| epsilon_b_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE epsilon_b_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
|
| frequencies(...)
| frequencies( (Wavefunction)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE frequencies(N3psi12WavefunctionE {lvalue})
|
| frzcpi(...)
| frzcpi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE frzcpi(N3psi12WavefunctionE {lvalue})
|
| frzvpi(...)
| frzvpi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE frzvpi(N3psi12WavefunctionE {lvalue})
|
| gradient(...)
| gradient( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE gradient(N3psi12WavefunctionE {lvalue})
|
| hessian(...)
| hessian( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE hessian(N3psi12WavefunctionE {lvalue})
|
| molecule(...)
| molecule( (Wavefunction)arg1) -> Molecule :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi8MoleculeEEE molecule(N3psi12WavefunctionE {lvalue})
|
| nalpha(...)
| nalpha( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nalpha(N3psi12WavefunctionE {lvalue})
|
| nalpha( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nalpha(N3psi12WavefunctionE {lvalue})
|
| nalphapi(...)
| nalphapi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE nalphapi(N3psi12WavefunctionE {lvalue})
|
| name(...)
| name( (Wavefunction)arg1) -> str :
| The level of theory this wavefunction corresponds to.
|
| C++ signature :
| Ss name(N3psi12WavefunctionE {lvalue})
|
| nbeta(...)
| nbeta( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nbeta(N3psi12WavefunctionE {lvalue})
|
| nbeta( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nbeta(N3psi12WavefunctionE {lvalue})
|
| nbetapi(...)
| nbetapi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE nbetapi(N3psi12WavefunctionE {lvalue})
|
| nfrzc(...)
| nfrzc( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nfrzc(N3psi12WavefunctionE {lvalue})
|
| nirrep(...)
| nirrep( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nirrep(N3psi12WavefunctionE {lvalue})
|
| nmo(...)
| nmo( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nmo(N3psi12WavefunctionE {lvalue})
|
| nmopi(...)
| nmopi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE nmopi(N3psi12WavefunctionE {lvalue})
|
| normalmodes(...)
| normalmodes( (Wavefunction)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE normalmodes(N3psi12WavefunctionE {lvalue})
|
| nso(...)
| nso( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nso(N3psi12WavefunctionE {lvalue})
|
| nsopi(...)
| nsopi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE nsopi(N3psi12WavefunctionE {lvalue})
|
| reference_wavefunction(...)
| reference_wavefunction( (Wavefunction)arg1) -> Wavefunction :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi12WavefunctionEEE reference_wavefunction(N3psi12WavefunctionE {lvalue})
|
| same_a_b_dens(...)
| same_a_b_dens( (Wavefunction)arg1) -> bool :
| docstring
|
| C++ signature :
| b same_a_b_dens(N3psi12WavefunctionE {lvalue})
|
| same_a_b_orbs(...)
| same_a_b_orbs( (Wavefunction)arg1) -> bool :
| docstring
|
| C++ signature :
| b same_a_b_orbs(N3psi12WavefunctionE {lvalue})
|
| set_frequencies(...)
| set_frequencies( (Wavefunction)arg1, (Vector)arg2) -> None :
| docstring
|
| C++ signature :
| void set_frequencies(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6VectorEEE {lvalue})
|
| set_gradient(...)
| set_gradient( (Wavefunction)arg1, (Matrix)arg2) -> None :
| docstring
|
| C++ signature :
| void set_gradient(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
|
| set_hessian(...)
| set_hessian( (Wavefunction)arg1, (Matrix)arg2) -> None :
| docstring
|
| C++ signature :
| void set_hessian(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
|
| set_reference_wavefunction(...)
| set_reference_wavefunction( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
| docstring
|
| C++ signature :
| void set_reference_wavefunction(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
|
| shallow_copy(...)
| shallow_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
| docstring
|
| C++ signature :
| void shallow_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
|
| sobasisset(...)
| sobasisset( (Wavefunction)arg1) -> SOBasisSet :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi10SOBasisSetEEE sobasisset(N3psi12WavefunctionE {lvalue})
|
| soccpi(...)
| soccpi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE soccpi(N3psi12WavefunctionE {lvalue})
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class ROHF(HF, Wavefunction)
| docstring
|
| Method resolution order:
| ROHF
| HF
| Wavefunction
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| moFa(...)
| moFa( (ROHF)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE moFa(N3psi3scf4ROHFE {lvalue})
|
| moFb(...)
| moFb( (ROHF)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE moFb(N3psi3scf4ROHFE {lvalue})
|
| moFeff(...)
| moFeff( (ROHF)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE moFeff(N3psi3scf4ROHFE {lvalue})
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Methods inherited from HF:
|
| occupation_a(...)
| occupation_a( (HF)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE occupation_a(N3psi3scf2HFE {lvalue})
|
| occupation_b(...)
| occupation_b( (HF)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE occupation_b(N3psi3scf2HFE {lvalue})
|
| semicanonicalize(...)
| semicanonicalize( (HF)arg1) -> None :
| docstring
|
| C++ signature :
| void semicanonicalize(N3psi3scf2HFE {lvalue})
|
| ----------------------------------------------------------------------
| Methods inherited from Wavefunction:
|
| Ca(...)
| Ca( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Ca(N3psi12WavefunctionE {lvalue})
|
| Ca_subset(...)
| Ca_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Ca_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
|
| Cb(...)
| Cb( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Cb(N3psi12WavefunctionE {lvalue})
|
| Cb_subset(...)
| Cb_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Cb_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
|
| Da(...)
| Da( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Da(N3psi12WavefunctionE {lvalue})
|
| Db(...)
| Db( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Db(N3psi12WavefunctionE {lvalue})
|
| Fa(...)
| Fa( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Fa(N3psi12WavefunctionE {lvalue})
|
| Fb(...)
| Fb( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Fb(N3psi12WavefunctionE {lvalue})
|
| X(...)
| X( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE X(N3psi12WavefunctionE {lvalue})
|
| add_postiteration_callback(...)
| add_postiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :
| docstring
|
| C++ signature :
| void add_postiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
|
| add_preiteration_callback(...)
| add_preiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :
| docstring
|
| C++ signature :
| void add_preiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
|
| alpha_orbital_space(...)
| alpha_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :
| docstring
|
| C++ signature :
| N3psi12OrbitalSpaceE alpha_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
|
| aotoso(...)
| aotoso( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE aotoso(N3psi12WavefunctionE {lvalue})
|
| atomic_point_charges(...)
| atomic_point_charges( (Wavefunction)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE atomic_point_charges(N3psi12WavefunctionE {lvalue})
|
| basisset(...)
| basisset( (Wavefunction)arg1) -> BasisSet :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi8BasisSetEEE basisset(N3psi12WavefunctionE {lvalue})
|
| beta_orbital_space(...)
| beta_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :
| docstring
|
| C++ signature :
| N3psi12OrbitalSpaceE beta_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
|
| compute_energy(...)
| compute_energy( (Wavefunction)arg1) -> float :
| docstring
|
| C++ signature :
| d compute_energy(N3psi12WavefunctionE {lvalue})
|
| compute_gradient(...)
| compute_gradient( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE compute_gradient(N3psi12WavefunctionE {lvalue})
|
| deep_copy(...)
| deep_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
| docstring
|
| C++ signature :
| void deep_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
|
| doccpi(...)
| doccpi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE doccpi(N3psi12WavefunctionE {lvalue})
|
| energy(...)
| energy( (Wavefunction)arg1) -> float :
| docstring
|
| C++ signature :
| d energy(N3psi12WavefunctionE {lvalue})
|
| epsilon_a(...)
| epsilon_a( (Wavefunction)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE epsilon_a(N3psi12WavefunctionE {lvalue})
|
| epsilon_a_subset(...)
| epsilon_a_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE epsilon_a_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
|
| epsilon_b(...)
| epsilon_b( (Wavefunction)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE epsilon_b(N3psi12WavefunctionE {lvalue})
|
| epsilon_b_subset(...)
| epsilon_b_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE epsilon_b_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
|
| frequencies(...)
| frequencies( (Wavefunction)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE frequencies(N3psi12WavefunctionE {lvalue})
|
| frzcpi(...)
| frzcpi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE frzcpi(N3psi12WavefunctionE {lvalue})
|
| frzvpi(...)
| frzvpi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE frzvpi(N3psi12WavefunctionE {lvalue})
|
| gradient(...)
| gradient( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE gradient(N3psi12WavefunctionE {lvalue})
|
| hessian(...)
| hessian( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE hessian(N3psi12WavefunctionE {lvalue})
|
| molecule(...)
| molecule( (Wavefunction)arg1) -> Molecule :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi8MoleculeEEE molecule(N3psi12WavefunctionE {lvalue})
|
| nalpha(...)
| nalpha( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nalpha(N3psi12WavefunctionE {lvalue})
|
| nalpha( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nalpha(N3psi12WavefunctionE {lvalue})
|
| nalphapi(...)
| nalphapi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE nalphapi(N3psi12WavefunctionE {lvalue})
|
| name(...)
| name( (Wavefunction)arg1) -> str :
| The level of theory this wavefunction corresponds to.
|
| C++ signature :
| Ss name(N3psi12WavefunctionE {lvalue})
|
| nbeta(...)
| nbeta( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nbeta(N3psi12WavefunctionE {lvalue})
|
| nbeta( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nbeta(N3psi12WavefunctionE {lvalue})
|
| nbetapi(...)
| nbetapi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE nbetapi(N3psi12WavefunctionE {lvalue})
|
| nfrzc(...)
| nfrzc( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nfrzc(N3psi12WavefunctionE {lvalue})
|
| nirrep(...)
| nirrep( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nirrep(N3psi12WavefunctionE {lvalue})
|
| nmo(...)
| nmo( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nmo(N3psi12WavefunctionE {lvalue})
|
| nmopi(...)
| nmopi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE nmopi(N3psi12WavefunctionE {lvalue})
|
| normalmodes(...)
| normalmodes( (Wavefunction)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE normalmodes(N3psi12WavefunctionE {lvalue})
|
| nso(...)
| nso( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nso(N3psi12WavefunctionE {lvalue})
|
| nsopi(...)
| nsopi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE nsopi(N3psi12WavefunctionE {lvalue})
|
| reference_wavefunction(...)
| reference_wavefunction( (Wavefunction)arg1) -> Wavefunction :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi12WavefunctionEEE reference_wavefunction(N3psi12WavefunctionE {lvalue})
|
| same_a_b_dens(...)
| same_a_b_dens( (Wavefunction)arg1) -> bool :
| docstring
|
| C++ signature :
| b same_a_b_dens(N3psi12WavefunctionE {lvalue})
|
| same_a_b_orbs(...)
| same_a_b_orbs( (Wavefunction)arg1) -> bool :
| docstring
|
| C++ signature :
| b same_a_b_orbs(N3psi12WavefunctionE {lvalue})
|
| set_frequencies(...)
| set_frequencies( (Wavefunction)arg1, (Vector)arg2) -> None :
| docstring
|
| C++ signature :
| void set_frequencies(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6VectorEEE {lvalue})
|
| set_gradient(...)
| set_gradient( (Wavefunction)arg1, (Matrix)arg2) -> None :
| docstring
|
| C++ signature :
| void set_gradient(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
|
| set_hessian(...)
| set_hessian( (Wavefunction)arg1, (Matrix)arg2) -> None :
| docstring
|
| C++ signature :
| void set_hessian(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
|
| set_reference_wavefunction(...)
| set_reference_wavefunction( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
| docstring
|
| C++ signature :
| void set_reference_wavefunction(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
|
| shallow_copy(...)
| shallow_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
| docstring
|
| C++ signature :
| void shallow_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
|
| sobasisset(...)
| sobasisset( (Wavefunction)arg1) -> SOBasisSet :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi10SOBasisSetEEE sobasisset(N3psi12WavefunctionE {lvalue})
|
| soccpi(...)
| soccpi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE soccpi(N3psi12WavefunctionE {lvalue})
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class SOBasisSet(Boost.Python.instance)
| docstring
|
| Method resolution order:
| SOBasisSet
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| petite_list(...)
| petite_list( (SOBasisSet)arg1) -> PetiteList :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi10PetiteListEEE petite_list(N3psi10SOBasisSetE {lvalue})
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class SuperFunctional(Boost.Python.instance)
| docstring
|
| Method resolution order:
| SuperFunctional
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| add_c_functional(...)
| add_c_functional( (SuperFunctional)arg1, (Functional)arg2) -> None :
| docstring
|
| C++ signature :
| void add_c_functional(N3psi15SuperFunctionalE {lvalue},N5boost10shared_ptrIN3psi10FunctionalEEE)
|
| add_x_functional(...)
| add_x_functional( (SuperFunctional)arg1, (Functional)arg2) -> None :
| docstring
|
| C++ signature :
| void add_x_functional(N3psi15SuperFunctionalE {lvalue},N5boost10shared_ptrIN3psi10FunctionalEEE)
|
| allocate(...)
| allocate( (SuperFunctional)arg1) -> None :
| docstring
|
| C++ signature :
| void allocate(N3psi15SuperFunctionalE {lvalue})
|
| ansatz(...)
| ansatz( (SuperFunctional)arg1) -> int :
| docstring
|
| C++ signature :
| i ansatz(N3psi15SuperFunctionalE {lvalue})
|
| c_alpha(...)
| c_alpha( (SuperFunctional)arg1) -> float :
| docstring
|
| C++ signature :
| d c_alpha(N3psi15SuperFunctionalE {lvalue})
|
| c_functional(...)
| c_functional( (SuperFunctional)arg1, (str)arg2) -> Functional :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi10FunctionalEEE c_functional(N3psi15SuperFunctionalE {lvalue},Ss)
|
| c_omega(...)
| c_omega( (SuperFunctional)arg1) -> float :
| docstring
|
| C++ signature :
| d c_omega(N3psi15SuperFunctionalE {lvalue})
|
| c_os_alpha(...)
| c_os_alpha( (SuperFunctional)arg1) -> float :
| docstring
|
| C++ signature :
| d c_os_alpha(N3psi15SuperFunctionalE {lvalue})
|
| c_ss_alpha(...)
| c_ss_alpha( (SuperFunctional)arg1) -> float :
| docstring
|
| C++ signature :
| d c_ss_alpha(N3psi15SuperFunctionalE {lvalue})
|
| citation(...)
| citation( (SuperFunctional)arg1) -> str :
| docstring
|
| C++ signature :
| Ss citation(N3psi15SuperFunctionalE {lvalue})
|
| deriv(...)
| deriv( (SuperFunctional)arg1) -> int :
| docstring
|
| C++ signature :
| i deriv(N3psi15SuperFunctionalE {lvalue})
|
| description(...)
| description( (SuperFunctional)arg1) -> str :
| docstring
|
| C++ signature :
| Ss description(N3psi15SuperFunctionalE {lvalue})
|
| dispersion(...)
| dispersion( (SuperFunctional)arg1) -> Dispersion :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi10DispersionEEE dispersion(N3psi15SuperFunctionalE {lvalue})
|
| is_c_hybrid(...)
| is_c_hybrid( (SuperFunctional)arg1) -> bool :
| docstring
|
| C++ signature :
| b is_c_hybrid(N3psi15SuperFunctionalE {lvalue})
|
| is_c_lrc(...)
| is_c_lrc( (SuperFunctional)arg1) -> bool :
| docstring
|
| C++ signature :
| b is_c_lrc(N3psi15SuperFunctionalE {lvalue})
|
| is_c_scs_hybrid(...)
| is_c_scs_hybrid( (SuperFunctional)arg1) -> bool :
| docstring
|
| C++ signature :
| b is_c_scs_hybrid(N3psi15SuperFunctionalE {lvalue})
|
| is_gga(...)
| is_gga( (SuperFunctional)arg1) -> bool :
| docstring
|
| C++ signature :
| b is_gga(N3psi15SuperFunctionalE {lvalue})
|
| is_meta(...)
| is_meta( (SuperFunctional)arg1) -> bool :
| docstring
|
| C++ signature :
| b is_meta(N3psi15SuperFunctionalE {lvalue})
|
| is_x_hybrid(...)
| is_x_hybrid( (SuperFunctional)arg1) -> bool :
| docstring
|
| C++ signature :
| b is_x_hybrid(N3psi15SuperFunctionalE {lvalue})
|
| is_x_lrc(...)
| is_x_lrc( (SuperFunctional)arg1) -> bool :
| docstring
|
| C++ signature :
| b is_x_lrc(N3psi15SuperFunctionalE {lvalue})
|
| max_points(...)
| max_points( (SuperFunctional)arg1) -> int :
| docstring
|
| C++ signature :
| i max_points(N3psi15SuperFunctionalE {lvalue})
|
| name(...)
| name( (SuperFunctional)arg1) -> str :
| docstring
|
| C++ signature :
| Ss name(N3psi15SuperFunctionalE {lvalue})
|
| print_detail(...)
| print_detail( (SuperFunctional)arg1, (int)arg2) -> None :
| docstring
|
| C++ signature :
| void print_detail(N3psi15SuperFunctionalE {lvalue},i)
|
| print_out(...)
| print_out( (SuperFunctional)arg1) -> None :
| docstring
|
| C++ signature :
| void print_out(N3psi15SuperFunctionalE {lvalue})
|
| set_c_alpha(...)
| set_c_alpha( (SuperFunctional)arg1, (float)arg2) -> None :
| docstring
|
| C++ signature :
| void set_c_alpha(N3psi15SuperFunctionalE {lvalue},d)
|
| set_c_omega(...)
| set_c_omega( (SuperFunctional)arg1, (float)arg2) -> None :
| docstring
|
| C++ signature :
| void set_c_omega(N3psi15SuperFunctionalE {lvalue},d)
|
| set_c_os_alpha(...)
| set_c_os_alpha( (SuperFunctional)arg1, (float)arg2) -> None :
| docstring
|
| C++ signature :
| void set_c_os_alpha(N3psi15SuperFunctionalE {lvalue},d)
|
| set_c_ss_alpha(...)
| set_c_ss_alpha( (SuperFunctional)arg1, (float)arg2) -> None :
| docstring
|
| C++ signature :
| void set_c_ss_alpha(N3psi15SuperFunctionalE {lvalue},d)
|
| set_citation(...)
| set_citation( (SuperFunctional)arg1, (str)arg2) -> None :
| docstring
|
| C++ signature :
| void set_citation(N3psi15SuperFunctionalE {lvalue},Ss)
|
| set_deriv(...)
| set_deriv( (SuperFunctional)arg1, (int)arg2) -> None :
| docstring
|
| C++ signature :
| void set_deriv(N3psi15SuperFunctionalE {lvalue},i)
|
| set_description(...)
| set_description( (SuperFunctional)arg1, (str)arg2) -> None :
| docstring
|
| C++ signature :
| void set_description(N3psi15SuperFunctionalE {lvalue},Ss)
|
| set_dispersion(...)
| set_dispersion( (SuperFunctional)arg1, (Dispersion)arg2) -> None :
| docstring
|
| C++ signature :
| void set_dispersion(N3psi15SuperFunctionalE {lvalue},N5boost10shared_ptrIN3psi10DispersionEEE)
|
| set_max_points(...)
| set_max_points( (SuperFunctional)arg1, (int)arg2) -> None :
| docstring
|
| C++ signature :
| void set_max_points(N3psi15SuperFunctionalE {lvalue},i)
|
| set_name(...)
| set_name( (SuperFunctional)arg1, (str)arg2) -> None :
| docstring
|
| C++ signature :
| void set_name(N3psi15SuperFunctionalE {lvalue},Ss)
|
| set_x_alpha(...)
| set_x_alpha( (SuperFunctional)arg1, (float)arg2) -> None :
| docstring
|
| C++ signature :
| void set_x_alpha(N3psi15SuperFunctionalE {lvalue},d)
|
| set_x_omega(...)
| set_x_omega( (SuperFunctional)arg1, (float)arg2) -> None :
| docstring
|
| C++ signature :
| void set_x_omega(N3psi15SuperFunctionalE {lvalue},d)
|
| test_functional(...)
| test_functional( (SuperFunctional)arg1, (Vector)arg2, (Vector)arg3, (Vector)arg4, (Vector)arg5, (Vector)arg6, (Vector)arg7, (Vector)arg8) -> None :
| docstring
|
| C++ signature :
| void test_functional(N3psi15SuperFunctionalE {lvalue},N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE)
|
| value(...)
| value( (SuperFunctional)arg1, (str)arg2) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE value(N3psi15SuperFunctionalE {lvalue},Ss)
|
| x_alpha(...)
| x_alpha( (SuperFunctional)arg1) -> float :
| docstring
|
| C++ signature :
| d x_alpha(N3psi15SuperFunctionalE {lvalue})
|
| x_functional(...)
| x_functional( (SuperFunctional)arg1, (str)arg2) -> Functional :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi10FunctionalEEE x_functional(N3psi15SuperFunctionalE {lvalue},Ss)
|
| x_omega(...)
| x_omega( (SuperFunctional)arg1) -> float :
| docstring
|
| C++ signature :
| d x_omega(N3psi15SuperFunctionalE {lvalue})
|
| ----------------------------------------------------------------------
| Static methods defined here:
|
| blank(...)
| blank() -> SuperFunctional :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi15SuperFunctionalEEE blank()
|
| build(...)
| build( (str)arg1, (int)arg2, (int)arg3) -> SuperFunctional :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi15SuperFunctionalEEE build(Ss,i,i)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class SymmetryOperation(Boost.Python.instance)
| Class to provide a 3 by 3 matrix representation of a symmetry operation, such as a rotation or reflection.
|
| Method resolution order:
| SymmetryOperation
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| E(...)
| E( (SymmetryOperation)arg1) -> None :
| Set equal to E
|
| C++ signature :
| void E(N3psi17SymmetryOperationE {lvalue})
|
| __init__(...)
| __init__( (object)arg1) -> None :
|
| C++ signature :
| void __init__(P7_object)
|
| __init__( (object)arg1, (SymmetryOperation)arg2) -> None :
|
| C++ signature :
| void __init__(P7_object,N3psi17SymmetryOperationE)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| c2_x(...)
| c2_x( (SymmetryOperation)arg1) -> None :
| Set equal to C2 about the x axis
|
| C++ signature :
| void c2_x(N3psi17SymmetryOperationE {lvalue})
|
| c2_y(...)
| c2_y( (SymmetryOperation)arg1) -> None :
| Set equal to C2 about the y axis
|
| C++ signature :
| void c2_y(N3psi17SymmetryOperationE {lvalue})
|
| c2_z(...)
| c2_z( (SymmetryOperation)arg1) -> None :
| Set equal to C2 about the z axis
|
| C++ signature :
| void c2_z(N3psi17SymmetryOperationE {lvalue})
|
| i(...)
| i( (SymmetryOperation)arg1) -> None :
| Set equal to an inversion
|
| C++ signature :
| void i(N3psi17SymmetryOperationE {lvalue})
|
| operate(...)
| operate( (SymmetryOperation)arg1, (SymmetryOperation)arg2) -> SymmetryOperation :
| Performs the operation arg2 * arg1
|
| C++ signature :
| N3psi17SymmetryOperationE operate(N3psi17SymmetryOperationE {lvalue},N3psi17SymmetryOperationE)
|
| rotate_n(...)
| rotate_n( (SymmetryOperation)arg1, (int)arg2) -> None :
| Set equal to a clockwise rotation by 2pi/n
|
| C++ signature :
| void rotate_n(N3psi17SymmetryOperationE {lvalue},i)
|
| rotate_theta(...)
| rotate_theta( (SymmetryOperation)arg1, (float)arg2) -> None :
| Set equal to a clockwise rotation by theta
|
| C++ signature :
| void rotate_theta(N3psi17SymmetryOperationE {lvalue},d)
|
| sigma_xy(...)
| sigma_xy( (SymmetryOperation)arg1) -> None :
| Set equal to reflection in xy plane
|
| C++ signature :
| void sigma_xy(N3psi17SymmetryOperationE {lvalue})
|
| sigma_xz(...)
| sigma_xz( (SymmetryOperation)arg1) -> None :
| Set equal to reflection in xz plane
|
| C++ signature :
| void sigma_xz(N3psi17SymmetryOperationE {lvalue})
|
| sigma_yz(...)
| sigma_yz( (SymmetryOperation)arg1) -> None :
| Set equal to reflection in yz plane
|
| C++ signature :
| void sigma_yz(N3psi17SymmetryOperationE {lvalue})
|
| trace(...)
| trace( (SymmetryOperation)arg1) -> float :
| Returns trace of transformation matrix
|
| C++ signature :
| d trace(N3psi17SymmetryOperationE {lvalue})
|
| transform(...)
| transform( (SymmetryOperation)arg1, (SymmetryOperation)arg2) -> SymmetryOperation :
| Performs the transform arg2 * arg1 * arg2~
|
| C++ signature :
| N3psi17SymmetryOperationE transform(N3psi17SymmetryOperationE {lvalue},N3psi17SymmetryOperationE)
|
| transpose(...)
| transpose( (SymmetryOperation)arg1) -> None :
| Performs transposition of matrix operation
|
| C++ signature :
| void transpose(N3psi17SymmetryOperationE {lvalue})
|
| unit(...)
| unit( (SymmetryOperation)arg1) -> None :
| Set equal to a unit matrix
|
| C++ signature :
| void unit(N3psi17SymmetryOperationE {lvalue})
|
| zero(...)
| zero( (SymmetryOperation)arg1) -> None :
| Zero out the symmetry operation
|
| C++ signature :
| void zero(N3psi17SymmetryOperationE {lvalue})
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 96
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class ThreeCenterOverlapInt(Boost.Python.instance)
| docstring
|
| Method resolution order:
| ThreeCenterOverlapInt
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| compute_shell(...)
| compute_shell( (ThreeCenterOverlapInt)arg1, (int)arg2, (int)arg3, (int)arg4) -> None :
| docstring
|
| C++ signature :
| void compute_shell(N3psi21ThreeCenterOverlapIntE {lvalue},i,i,i)
|
| set_enable_pybuffer(...)
| set_enable_pybuffer( (ThreeCenterOverlapInt)arg1, (bool)arg2) -> None :
| docstring
|
| C++ signature :
| void set_enable_pybuffer(N3psi21ThreeCenterOverlapIntE {lvalue},b)
|
| ----------------------------------------------------------------------
| Data descriptors defined here:
|
| py_buffer_object
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class TracelessQuadrupoleInt(OneBodyAOInt)
| docstring
|
| Method resolution order:
| TracelessQuadrupoleInt
| OneBodyAOInt
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Methods inherited from OneBodyAOInt:
|
| compute_shell(...)
| compute_shell( (OneBodyAOInt)arg1, (int)arg2, (int)arg3) -> None :
| docstring
|
| C++ signature :
| void compute_shell(N3psi12OneBodyAOIntE {lvalue},i,i)
|
| set_enable_pybuffer(...)
| set_enable_pybuffer( (OneBodyAOInt)arg1, (bool)arg2) -> None :
| docstring
|
| C++ signature :
| void set_enable_pybuffer(N3psi12OneBodyAOIntE {lvalue},b)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from OneBodyAOInt:
|
| basis
| The basis set on center one
|
| basis1
| The basis set on center one
|
| basis2
| The basis set on center two
|
| origin
| The origin about which the one body ints are being computed.
|
| py_buffer
| docstring
|
| py_buffer_object
| docstring
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class TwoBodyAOInt(Boost.Python.instance)
| docstring
|
| Method resolution order:
| TwoBodyAOInt
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| compute_shell(...)
| compute_shell( (TwoBodyAOInt)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> int :
| docstring
|
| C++ signature :
| m compute_shell(N3psi12TwoBodyAOIntE {lvalue},i,i,i,i)
|
| set_enable_pybuffer(...)
| set_enable_pybuffer( (TwoBodyAOInt)arg1, (bool)arg2) -> None :
| docstring
|
| C++ signature :
| void set_enable_pybuffer(N3psi12TwoBodyAOIntE {lvalue},b)
|
| ----------------------------------------------------------------------
| Data descriptors defined here:
|
| py_buffer
| docstring
|
| py_buffer_object
| docstring
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class TwoElectronInt(TwoBodyAOInt)
| docstring
|
| Method resolution order:
| TwoElectronInt
| TwoBodyAOInt
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Methods inherited from TwoBodyAOInt:
|
| compute_shell(...)
| compute_shell( (TwoBodyAOInt)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> int :
| docstring
|
| C++ signature :
| m compute_shell(N3psi12TwoBodyAOIntE {lvalue},i,i,i,i)
|
| set_enable_pybuffer(...)
| set_enable_pybuffer( (TwoBodyAOInt)arg1, (bool)arg2) -> None :
| docstring
|
| C++ signature :
| void set_enable_pybuffer(N3psi12TwoBodyAOIntE {lvalue},b)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from TwoBodyAOInt:
|
| py_buffer
| docstring
|
| py_buffer_object
| docstring
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class Vector(Boost.Python.instance)
| docstring
|
| Method resolution order:
| Vector
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __getitem__(...)
| __getitem__( (Vector)arg1, (int)arg2) -> float :
| docstring
|
| C++ signature :
| d __getitem__(N3psi6VectorE {lvalue},i)
|
| __getitem__( (Vector)arg1, (tuple)arg2) -> float :
| docstring
|
| C++ signature :
| d __getitem__(N3psi6VectorE {lvalue},N5boost6python5tupleE)
|
| __init__(...)
| __init__( (object)arg1) -> None :
|
| C++ signature :
| void __init__(P7_object)
|
| __init__( (object)arg1, (int)arg2) -> None :
|
| C++ signature :
| void __init__(P7_object,i)
|
| __init__( (object)arg1, (Dimension)arg2) -> None :
|
| C++ signature :
| void __init__(P7_object,N3psi9DimensionE)
|
| __init__( (object)arg1, (str)arg2, (int)arg3) -> None :
|
| C++ signature :
| void __init__(P7_object,Ss,i)
|
| __init__( (object)arg1, (str)arg2, (Dimension)arg3) -> None :
|
| C++ signature :
| void __init__(P7_object,Ss,N3psi9DimensionE)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| __setitem__(...)
| __setitem__( (Vector)arg1, (int)arg2, (float)arg3) -> None :
| docstring
|
| C++ signature :
| void __setitem__(N3psi6VectorE {lvalue},i,d)
|
| __setitem__( (Vector)arg1, (tuple)arg2, (float)arg3) -> None :
| docstring
|
| C++ signature :
| void __setitem__(N3psi6VectorE {lvalue},N5boost6python5tupleE,d)
|
| array_interfaces(...)
| array_interfaces( (Vector)arg1) -> list :
| docstring
|
| C++ signature :
| N5boost6python4listE array_interfaces(N5boost10shared_ptrIN3psi6VectorEEE)
|
| dim(...)
| dim( (Vector)arg1, (int)arg2) -> int :
| docstring
|
| C++ signature :
| i dim(N3psi6VectorE {lvalue},i)
|
| get(...)
| get( (Vector)arg1, (int)arg2) -> float :
| docstring
|
| C++ signature :
| d get(N3psi6VectorE {lvalue},i)
|
| get( (Vector)arg1, (int)arg2, (int)arg3) -> float :
| docstring
|
| C++ signature :
| d get(N3psi6VectorE {lvalue},i,i)
|
| nirrep(...)
| nirrep( (Vector)arg1) -> int :
| docstring
|
| C++ signature :
| i nirrep(N3psi6VectorE {lvalue})
|
| print_out(...)
| print_out( (Vector)arg1) -> None :
| docstring
|
| C++ signature :
| void print_out(N3psi6VectorE {lvalue})
|
| scale(...)
| scale( (Vector)arg1, (float)arg2) -> None :
| docstring
|
| C++ signature :
| void scale(N3psi6VectorE {lvalue},d)
|
| set(...)
| set( (Vector)arg1, (int)arg2, (float)arg3) -> None :
| docstring
|
| C++ signature :
| void set(N3psi6VectorE {lvalue},i,d)
|
| set( (Vector)arg1, (int)arg2, (int)arg3, (float)arg4) -> None :
| docstring
|
| C++ signature :
| void set(N3psi6VectorE {lvalue},i,i,d)
|
| to_array(matrix, copy=True, dense=False)
| Converts a Psi4 Matrix or Vector to a numpy array. Either copies the data or simply
| consturcts a view.
|
| ----------------------------------------------------------------------
| Class methods defined here:
|
| from_array = array_to_matrix(self, arr, name='New Matrix', dim1=None, dim2=None) from Boost.Python.class
| Converts a numpy array or list of numpy arrays into a Psi4 Matrix (irreped if list).
|
| Parameters
| ----------
| arr : array or list of arrays
| Numpy array or list of arrays to use as the data for a new psi4.Matrix
| name : str
| Name to give the new psi4.Matrix
| dim1 : list, tuple, or psi4.Dimension (optional)
| If a single dense numpy array is given, a dimension can be supplied to
| apply irreps to this array. Note that this discards all extra information
| given in the matrix besides the diagonal blocks determined by the passed
| dimension.
| dim2 :
| Same as dim1 only if using a Psi4.Dimension object.
|
| Returns
| -------
| ret : psi4.Vector or psi4.Matrix
| Returns the given Psi4 object
|
| Notes
| -----
| This is a generalized function to convert a NumPy array to
|
| Examples
| --------
|
| >>> data = np.random.rand(20)
| >>> vector = array_to_matrix(data)
|
| >>> irrep_data = [np.random.rand(2, 2), np.empty(shape=(0,3)), np.random.rand(4, 4)]
| >>> matrix = array_to_matrix(irrep_data)
| >>> print matrix.rowspi().to_tuple()
| >>> (2, 0, 4)
|
| ----------------------------------------------------------------------
| Data descriptors defined here:
|
| __array_interface__
| docstring
|
| np
|
| shape
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 32
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class Vector3(Boost.Python.instance)
| Class for vectors of length three, often Cartesian coordinate vectors, and their common operations
|
| Method resolution order:
| Vector3
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __add__(...)
| __add__( (Vector3)arg1, (Vector3)arg2) -> object :
|
| C++ signature :
| P7_object __add__(N3psi7Vector3E {lvalue},N3psi7Vector3E)
|
| __getitem__(...)
| __getitem__( (Vector3)arg1, (int)arg2) -> float :
| Returns the arg2-th element of arg1.
|
| C++ signature :
| d __getitem__(N3psi7Vector3E {lvalue},i)
|
| __iadd__(...)
| __iadd__( (object)arg1, (Vector3)arg2) -> object :
|
| C++ signature :
| P7_object __iadd__(N5boost6python14back_referenceIRN3psi7Vector3EEE,N3psi7Vector3E)
|
| __imul__(...)
| __imul__( (object)arg1, (float)arg2) -> object :
|
| C++ signature :
| P7_object __imul__(N5boost6python14back_referenceIRN3psi7Vector3EEE,d)
|
| __init__(...)
| __init__( (object)arg1) -> None :
|
| C++ signature :
| void __init__(P7_object)
|
| __init__( (object)arg1, (float)arg2) -> None :
|
| C++ signature :
| void __init__(P7_object,d)
|
| __init__( (object)arg1, (float)arg2, (float)arg3, (float)arg4) -> None :
|
| C++ signature :
| void __init__(P7_object,d,d,d)
|
| __init__( (object)arg1, (Vector3)arg2) -> None :
|
| C++ signature :
| void __init__(P7_object,N3psi7Vector3E)
|
| __isub__(...)
| __isub__( (object)arg1, (Vector3)arg2) -> object :
|
| C++ signature :
| P7_object __isub__(N5boost6python14back_referenceIRN3psi7Vector3EEE,N3psi7Vector3E)
|
| __neg__(...)
| __neg__( (Vector3)arg1) -> object :
|
| C++ signature :
| P7_object __neg__(N3psi7Vector3E {lvalue})
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| __str__(...)
| __str__( (Vector3)arg1) -> str :
| Returns a string representation of arg1, suitable for printing.
|
| C++ signature :
| Ss __str__(N3psi7Vector3E {lvalue})
|
| __sub__(...)
| __sub__( (Vector3)arg1, (Vector3)arg2) -> object :
|
| C++ signature :
| P7_object __sub__(N3psi7Vector3E {lvalue},N3psi7Vector3E)
|
| cross(...)
| cross( (Vector3)arg1, (Vector3)arg2) -> Vector3 :
| Returns cross product of arg1 and arg2
|
| C++ signature :
| N3psi7Vector3E cross(N3psi7Vector3E {lvalue},N3psi7Vector3E)
|
| distance(...)
| distance( (Vector3)arg1, (Vector3)arg2) -> float :
| Returns distance between two points represented by arg1 and arg2
|
| C++ signature :
| d distance(N3psi7Vector3E {lvalue},N3psi7Vector3E)
|
| dot(...)
| dot( (Vector3)arg1, (Vector3)arg2) -> float :
| Returns dot product of arg1 and arg2
|
| C++ signature :
| d dot(N3psi7Vector3E {lvalue},N3psi7Vector3E)
|
| norm(...)
| norm( (Vector3)arg1) -> float :
| Returns Euclidean norm of arg1
|
| C++ signature :
| d norm(N3psi7Vector3E {lvalue})
|
| normalize(...)
| normalize( (Vector3)arg1) -> None :
| Returns vector of unit length and arg1 direction
|
| C++ signature :
| void normalize(N3psi7Vector3E {lvalue})
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 40
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class View(Boost.Python.instance)
| Method resolution order:
| View
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __call__(...)
| __call__( (View)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE __call__(N3psi4ViewE {lvalue})
|
| __init__(...)
| __init__( (object)arg1, (Matrix)arg2, (Dimension)arg3, (Dimension)arg4) -> None :
|
| C++ signature :
| void __init__(P7_object,N5boost10shared_ptrIN3psi6MatrixEEE,N3psi9DimensionE,N3psi9DimensionE)
|
| __init__( (object)arg1, (Matrix)arg2, (Dimension)arg3, (Dimension)arg4, (Dimension)arg5, (Dimension)arg6) -> None :
|
| C++ signature :
| void __init__(P7_object,N5boost10shared_ptrIN3psi6MatrixEEE,N3psi9DimensionE,N3psi9DimensionE,N3psi9DimensionE,N3psi9DimensionE)
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class Wavefunction(Boost.Python.instance)
| docstring
|
| Method resolution order:
| Wavefunction
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| Ca(...)
| Ca( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Ca(N3psi12WavefunctionE {lvalue})
|
| Ca_subset(...)
| Ca_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Ca_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
|
| Cb(...)
| Cb( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Cb(N3psi12WavefunctionE {lvalue})
|
| Cb_subset(...)
| Cb_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Cb_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
|
| Da(...)
| Da( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Da(N3psi12WavefunctionE {lvalue})
|
| Db(...)
| Db( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Db(N3psi12WavefunctionE {lvalue})
|
| Fa(...)
| Fa( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Fa(N3psi12WavefunctionE {lvalue})
|
| Fb(...)
| Fb( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE Fb(N3psi12WavefunctionE {lvalue})
|
| X(...)
| X( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE X(N3psi12WavefunctionE {lvalue})
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| add_postiteration_callback(...)
| add_postiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :
| docstring
|
| C++ signature :
| void add_postiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
|
| add_preiteration_callback(...)
| add_preiteration_callback( (Wavefunction)arg1, (object)arg2) -> None :
| docstring
|
| C++ signature :
| void add_preiteration_callback(N3psi12WavefunctionE {lvalue},P7_object)
|
| alpha_orbital_space(...)
| alpha_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :
| docstring
|
| C++ signature :
| N3psi12OrbitalSpaceE alpha_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
|
| aotoso(...)
| aotoso( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE aotoso(N3psi12WavefunctionE {lvalue})
|
| atomic_point_charges(...)
| atomic_point_charges( (Wavefunction)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE atomic_point_charges(N3psi12WavefunctionE {lvalue})
|
| basisset(...)
| basisset( (Wavefunction)arg1) -> BasisSet :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi8BasisSetEEE basisset(N3psi12WavefunctionE {lvalue})
|
| beta_orbital_space(...)
| beta_orbital_space( (Wavefunction)arg1, (str)arg2, (str)arg3, (str)arg4) -> OrbitalSpace :
| docstring
|
| C++ signature :
| N3psi12OrbitalSpaceE beta_orbital_space(N3psi12WavefunctionE {lvalue},Ss,Ss,Ss)
|
| compute_energy(...)
| compute_energy( (Wavefunction)arg1) -> float :
| docstring
|
| C++ signature :
| d compute_energy(N3psi12WavefunctionE {lvalue})
|
| compute_gradient(...)
| compute_gradient( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE compute_gradient(N3psi12WavefunctionE {lvalue})
|
| deep_copy(...)
| deep_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
| docstring
|
| C++ signature :
| void deep_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
|
| doccpi(...)
| doccpi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE doccpi(N3psi12WavefunctionE {lvalue})
|
| energy(...)
| energy( (Wavefunction)arg1) -> float :
| docstring
|
| C++ signature :
| d energy(N3psi12WavefunctionE {lvalue})
|
| epsilon_a(...)
| epsilon_a( (Wavefunction)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE epsilon_a(N3psi12WavefunctionE {lvalue})
|
| epsilon_a_subset(...)
| epsilon_a_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE epsilon_a_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
|
| epsilon_b(...)
| epsilon_b( (Wavefunction)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE epsilon_b(N3psi12WavefunctionE {lvalue})
|
| epsilon_b_subset(...)
| epsilon_b_subset( (Wavefunction)arg1, (str)arg2, (str)arg3) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE epsilon_b_subset(N3psi12WavefunctionE {lvalue},Ss,Ss)
|
| frequencies(...)
| frequencies( (Wavefunction)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE frequencies(N3psi12WavefunctionE {lvalue})
|
| frzcpi(...)
| frzcpi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE frzcpi(N3psi12WavefunctionE {lvalue})
|
| frzvpi(...)
| frzvpi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE frzvpi(N3psi12WavefunctionE {lvalue})
|
| gradient(...)
| gradient( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE gradient(N3psi12WavefunctionE {lvalue})
|
| hessian(...)
| hessian( (Wavefunction)arg1) -> Matrix :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6MatrixEEE hessian(N3psi12WavefunctionE {lvalue})
|
| molecule(...)
| molecule( (Wavefunction)arg1) -> Molecule :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi8MoleculeEEE molecule(N3psi12WavefunctionE {lvalue})
|
| nalpha(...)
| nalpha( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nalpha(N3psi12WavefunctionE {lvalue})
|
| nalpha( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nalpha(N3psi12WavefunctionE {lvalue})
|
| nalphapi(...)
| nalphapi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE nalphapi(N3psi12WavefunctionE {lvalue})
|
| name(...)
| name( (Wavefunction)arg1) -> str :
| The level of theory this wavefunction corresponds to.
|
| C++ signature :
| Ss name(N3psi12WavefunctionE {lvalue})
|
| nbeta(...)
| nbeta( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nbeta(N3psi12WavefunctionE {lvalue})
|
| nbeta( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nbeta(N3psi12WavefunctionE {lvalue})
|
| nbetapi(...)
| nbetapi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE nbetapi(N3psi12WavefunctionE {lvalue})
|
| nfrzc(...)
| nfrzc( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nfrzc(N3psi12WavefunctionE {lvalue})
|
| nirrep(...)
| nirrep( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nirrep(N3psi12WavefunctionE {lvalue})
|
| nmo(...)
| nmo( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nmo(N3psi12WavefunctionE {lvalue})
|
| nmopi(...)
| nmopi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE nmopi(N3psi12WavefunctionE {lvalue})
|
| normalmodes(...)
| normalmodes( (Wavefunction)arg1) -> Vector :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi6VectorEEE normalmodes(N3psi12WavefunctionE {lvalue})
|
| nso(...)
| nso( (Wavefunction)arg1) -> int :
| docstring
|
| C++ signature :
| i nso(N3psi12WavefunctionE {lvalue})
|
| nsopi(...)
| nsopi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE nsopi(N3psi12WavefunctionE {lvalue})
|
| reference_wavefunction(...)
| reference_wavefunction( (Wavefunction)arg1) -> Wavefunction :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi12WavefunctionEEE reference_wavefunction(N3psi12WavefunctionE {lvalue})
|
| same_a_b_dens(...)
| same_a_b_dens( (Wavefunction)arg1) -> bool :
| docstring
|
| C++ signature :
| b same_a_b_dens(N3psi12WavefunctionE {lvalue})
|
| same_a_b_orbs(...)
| same_a_b_orbs( (Wavefunction)arg1) -> bool :
| docstring
|
| C++ signature :
| b same_a_b_orbs(N3psi12WavefunctionE {lvalue})
|
| set_frequencies(...)
| set_frequencies( (Wavefunction)arg1, (Vector)arg2) -> None :
| docstring
|
| C++ signature :
| void set_frequencies(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6VectorEEE {lvalue})
|
| set_gradient(...)
| set_gradient( (Wavefunction)arg1, (Matrix)arg2) -> None :
| docstring
|
| C++ signature :
| void set_gradient(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
|
| set_hessian(...)
| set_hessian( (Wavefunction)arg1, (Matrix)arg2) -> None :
| docstring
|
| C++ signature :
| void set_hessian(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi6MatrixEEE {lvalue})
|
| set_reference_wavefunction(...)
| set_reference_wavefunction( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
| docstring
|
| C++ signature :
| void set_reference_wavefunction(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
|
| shallow_copy(...)
| shallow_copy( (Wavefunction)arg1, (Wavefunction)arg2) -> None :
| docstring
|
| C++ signature :
| void shallow_copy(N3psi12WavefunctionE {lvalue},N5boost10shared_ptrIN3psi12WavefunctionEEE)
|
| sobasisset(...)
| sobasisset( (Wavefunction)arg1) -> SOBasisSet :
| docstring
|
| C++ signature :
| N5boost10shared_ptrIN3psi10SOBasisSetEEE sobasisset(N3psi12WavefunctionE {lvalue})
|
| soccpi(...)
| soccpi( (Wavefunction)arg1) -> Dimension :
| docstring
|
| C++ signature :
| N3psi9DimensionE soccpi(N3psi12WavefunctionE {lvalue})
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __init__ = <built-in function __init__>
| Raises an exception
| This class cannot be instantiated from Python
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class matrix_vector(Boost.Python.instance)
| docstring
|
| Method resolution order:
| matrix_vector
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __contains__(...)
| __contains__( (matrix_vector)arg1, (object)arg2) -> bool :
|
| C++ signature :
| b __contains__(St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE {lvalue},P7_object)
|
| __delitem__(...)
| __delitem__( (matrix_vector)arg1, (object)arg2) -> None :
|
| C++ signature :
| void __delitem__(St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE {lvalue},P7_object)
|
| __getitem__(...)
| __getitem__( (object)arg1, (object)arg2) -> object :
|
| C++ signature :
| N5boost6python3api6objectE __getitem__(N5boost6python14back_referenceIRSt6vectorINS_10shared_ptrIN3psi6MatrixEEESaIS6_EEEE,P7_object)
|
| __init__(...)
| __init__( (object)arg1) -> None :
|
| C++ signature :
| void __init__(P7_object)
|
| __iter__(...)
| __iter__( (object)arg1) -> object :
|
| C++ signature :
| N5boost6python7objects14iterator_rangeINS0_19return_value_policyINS0_15return_by_valueENS0_21default_call_policiesEEEN9__gnu_cxx17__normal_iteratorIPNS_10shared_ptrIN3psi6MatrixEEESt6vectorISC_SaISC_EEEEEE __iter__(N5boost6python14back_referenceIRSt6vectorINS_10shared_ptrIN3psi6MatrixEEESaIS6_EEEE)
|
| __len__(...)
| __len__( (matrix_vector)arg1) -> int :
|
| C++ signature :
| m __len__(St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE {lvalue})
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| __setitem__(...)
| __setitem__( (matrix_vector)arg1, (object)arg2, (object)arg3) -> None :
|
| C++ signature :
| void __setitem__(St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE {lvalue},P7_object,P7_object)
|
| append(...)
| append( (matrix_vector)arg1, (object)arg2) -> None :
|
| C++ signature :
| void append(St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE {lvalue},N5boost6python3api6objectE)
|
| extend(...)
| extend( (matrix_vector)arg1, (object)arg2) -> None :
|
| C++ signature :
| void extend(St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE {lvalue},N5boost6python3api6objectE)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 40
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
class vector_of_doubles(Boost.Python.instance)
| docstring
|
| Method resolution order:
| vector_of_doubles
| Boost.Python.instance
| __builtin__.object
|
| Methods defined here:
|
| __contains__(...)
| __contains__( (vector_of_doubles)arg1, (object)arg2) -> bool :
|
| C++ signature :
| b __contains__(St6vectorIdSaIdEE {lvalue},P7_object)
|
| __delitem__(...)
| __delitem__( (vector_of_doubles)arg1, (object)arg2) -> None :
|
| C++ signature :
| void __delitem__(St6vectorIdSaIdEE {lvalue},P7_object)
|
| __getitem__(...)
| __getitem__( (object)arg1, (object)arg2) -> object :
|
| C++ signature :
| N5boost6python3api6objectE __getitem__(N5boost6python14back_referenceIRSt6vectorIdSaIdEEEE,P7_object)
|
| __init__(...)
| __init__( (object)arg1) -> None :
|
| C++ signature :
| void __init__(P7_object)
|
| __iter__(...)
| __iter__( (object)arg1) -> object :
|
| C++ signature :
| N5boost6python7objects14iterator_rangeINS0_19return_value_policyINS0_15return_by_valueENS0_21default_call_policiesEEEN9__gnu_cxx17__normal_iteratorIPdSt6vectorIdSaIdEEEEEE __iter__(N5boost6python14back_referenceIRSt6vectorIdSaIdEEEE)
|
| __len__(...)
| __len__( (vector_of_doubles)arg1) -> int :
|
| C++ signature :
| m __len__(St6vectorIdSaIdEE {lvalue})
|
| __reduce__ = <unnamed Boost.Python function>(...)
|
| __setitem__(...)
| __setitem__( (vector_of_doubles)arg1, (object)arg2, (object)arg3) -> None :
|
| C++ signature :
| void __setitem__(St6vectorIdSaIdEE {lvalue},P7_object,P7_object)
|
| append(...)
| append( (vector_of_doubles)arg1, (object)arg2) -> None :
|
| C++ signature :
| void append(St6vectorIdSaIdEE {lvalue},N5boost6python3api6objectE)
|
| extend(...)
| extend( (vector_of_doubles)arg1, (object)arg2) -> None :
|
| C++ signature :
| void extend(St6vectorIdSaIdEE {lvalue},N5boost6python3api6objectE)
|
| ----------------------------------------------------------------------
| Data and other attributes defined here:
|
| __instance_size__ = 40
|
| ----------------------------------------------------------------------
| Data descriptors inherited from Boost.Python.instance:
|
| __dict__
|
| __weakref__
|
| ----------------------------------------------------------------------
| Data and other attributes inherited from Boost.Python.instance:
|
| __new__ = <built-in method __new__ of Boost.Python.class object>
| T.__new__(S, ...) -> a new object with type S, a subtype of T
FUNCTIONS
DASUM(...)
DASUM( (int)arg1, (int)arg2, (Vector)arg3, (int)arg4) -> float :
docstring
C++ signature :
d DASUM(i,m,N5boost10shared_ptrIN3psi6VectorEEE,i)
DAXPY(...)
DAXPY( (int)arg1, (int)arg2, (float)arg3, (Vector)arg4, (int)arg5, (Vector)arg6, (int)arg7) -> None :
docstring
C++ signature :
void DAXPY(i,m,d,N5boost10shared_ptrIN3psi6VectorEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i)
DCOPY(...)
DCOPY( (int)arg1, (int)arg2, (Vector)arg3, (int)arg4, (Vector)arg5, (int)arg6) -> None :
docstring
C++ signature :
void DCOPY(i,m,N5boost10shared_ptrIN3psi6VectorEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i)
DDOT(...)
DDOT( (int)arg1, (int)arg2, (Vector)arg3, (int)arg4, (Vector)arg5, (int)arg6) -> float :
docstring
C++ signature :
d DDOT(i,m,N5boost10shared_ptrIN3psi6VectorEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i)
DGBMV(...)
DGBMV( (int)arg1, (str)arg2, (int)arg3, (int)arg4, (int)arg5, (int)arg6, (float)arg7, (Matrix)arg8, (int)arg9, (Vector)arg10, (int)arg11, (float)arg12, (Vector)arg13, (int)arg14) -> None :
docstring
C++ signature :
void DGBMV(i,c,i,i,i,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i,d,N5boost10shared_ptrIN3psi6VectorEEE,i)
DGEEV(...)
DGEEV( (int)arg1, (str)arg2, (str)arg3, (int)arg4, (Matrix)arg5, (int)arg6, (Vector)arg7, (Vector)arg8, (Matrix)arg9, (int)arg10, (Matrix)arg11, (int)arg12, (Vector)arg13, (int)arg14) -> int :
docstring
C++ signature :
i DGEEV(i,c,c,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i)
DGEMM(...)
DGEMM( (int)arg1, (str)arg2, (str)arg3, (int)arg4, (int)arg5, (int)arg6, (float)arg7, (Matrix)arg8, (int)arg9, (Matrix)arg10, (int)arg11, (float)arg12, (Matrix)arg13, (int)arg14) -> None :
docstring
C++ signature :
void DGEMM(i,c,c,i,i,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i)
DGEMV(...)
DGEMV( (int)arg1, (str)arg2, (int)arg3, (int)arg4, (float)arg5, (Matrix)arg6, (int)arg7, (Vector)arg8, (int)arg9, (float)arg10, (Vector)arg11, (int)arg12) -> None :
docstring
C++ signature :
void DGEMV(i,c,i,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i,d,N5boost10shared_ptrIN3psi6VectorEEE,i)
DGER(...)
DGER( (int)arg1, (int)arg2, (int)arg3, (float)arg4, (Vector)arg5, (int)arg6, (Vector)arg7, (int)arg8, (Matrix)arg9, (int)arg10) -> None :
docstring
C++ signature :
void DGER(i,i,i,d,N5boost10shared_ptrIN3psi6VectorEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i,N5boost10shared_ptrIN3psi6MatrixEEE,i)
DGETRF(...)
DGETRF( (int)arg1, (int)arg2, (int)arg3, (Matrix)arg4, (int)arg5, (IntVector)arg6) -> int :
docstring
C++ signature :
i DGETRF(i,i,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi9IntVectorEEE)
DGETRI(...)
DGETRI( (int)arg1, (int)arg2, (Matrix)arg3, (int)arg4, (IntVector)arg5, (Vector)arg6, (int)arg7) -> int :
docstring
C++ signature :
i DGETRI(i,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi9IntVectorEEE,N5boost10shared_ptrIN3psi6VectorEEE,i)
DGETRS(...)
DGETRS( (int)arg1, (str)arg2, (int)arg3, (int)arg4, (Matrix)arg5, (int)arg6, (IntVector)arg7, (Matrix)arg8, (int)arg9) -> int :
docstring
C++ signature :
i DGETRS(i,c,i,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi9IntVectorEEE,N5boost10shared_ptrIN3psi6MatrixEEE,i)
DNRM2(...)
DNRM2( (int)arg1, (int)arg2, (Vector)arg3, (int)arg4) -> float :
docstring
C++ signature :
d DNRM2(i,m,N5boost10shared_ptrIN3psi6VectorEEE,i)
DPOTRF(...)
DPOTRF( (int)arg1, (str)arg2, (int)arg3, (Matrix)arg4, (int)arg5) -> int :
docstring
C++ signature :
i DPOTRF(i,c,i,N5boost10shared_ptrIN3psi6MatrixEEE,i)
DPOTRI(...)
DPOTRI( (int)arg1, (str)arg2, (int)arg3, (Matrix)arg4, (int)arg5) -> int :
docstring
C++ signature :
i DPOTRI(i,c,i,N5boost10shared_ptrIN3psi6MatrixEEE,i)
DPOTRS(...)
DPOTRS( (int)arg1, (str)arg2, (int)arg3, (int)arg4, (Matrix)arg5, (int)arg6, (Matrix)arg7, (int)arg8) -> int :
docstring
C++ signature :
i DPOTRS(i,c,i,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6MatrixEEE,i)
DROT(...)
DROT( (int)arg1, (int)arg2, (Vector)arg3, (int)arg4, (Vector)arg5, (int)arg6, (float)arg7, (float)arg8) -> None :
docstring
C++ signature :
void DROT(i,m,N5boost10shared_ptrIN3psi6VectorEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i,d,d)
DSBMV(...)
DSBMV( (int)arg1, (str)arg2, (int)arg3, (int)arg4, (float)arg5, (Matrix)arg6, (int)arg7, (Vector)arg8, (int)arg9, (float)arg10, (Vector)arg11, (int)arg12) -> None :
docstring
C++ signature :
void DSBMV(i,c,i,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i,d,N5boost10shared_ptrIN3psi6VectorEEE,i)
DSCAL(...)
DSCAL( (int)arg1, (int)arg2, (float)arg3, (Vector)arg4, (int)arg5) -> None :
docstring
C++ signature :
void DSCAL(i,m,d,N5boost10shared_ptrIN3psi6VectorEEE,i)
DSWAP(...)
DSWAP( (int)arg1, (int)arg2, (Vector)arg3, (int)arg4, (Vector)arg5, (int)arg6) -> None :
docstring
C++ signature :
void DSWAP(i,m,N5boost10shared_ptrIN3psi6VectorEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i)
DSYEV(...)
DSYEV( (int)arg1, (str)arg2, (str)arg3, (int)arg4, (Matrix)arg5, (int)arg6, (Vector)arg7, (Vector)arg8, (int)arg9) -> int :
docstring
C++ signature :
i DSYEV(i,c,c,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,N5boost10shared_ptrIN3psi6VectorEEE,i)
DSYMM(...)
DSYMM( (int)arg1, (str)arg2, (str)arg3, (int)arg4, (int)arg5, (float)arg6, (Matrix)arg7, (int)arg8, (Matrix)arg9, (int)arg10, (float)arg11, (Matrix)arg12, (int)arg13) -> None :
docstring
C++ signature :
void DSYMM(i,c,c,i,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i)
DSYMV(...)
DSYMV( (int)arg1, (str)arg2, (int)arg3, (float)arg4, (Matrix)arg5, (int)arg6, (Vector)arg7, (int)arg8, (float)arg9, (Vector)arg10, (int)arg11) -> None :
docstring
C++ signature :
void DSYMV(i,c,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i,d,N5boost10shared_ptrIN3psi6VectorEEE,i)
DSYR(...)
DSYR( (int)arg1, (str)arg2, (int)arg3, (float)arg4, (Vector)arg5, (int)arg6, (Matrix)arg7, (int)arg8) -> None :
docstring
C++ signature :
void DSYR(i,c,i,d,N5boost10shared_ptrIN3psi6VectorEEE,i,N5boost10shared_ptrIN3psi6MatrixEEE,i)
DSYR2(...)
DSYR2( (int)arg1, (str)arg2, (int)arg3, (float)arg4, (Vector)arg5, (int)arg6, (Vector)arg7, (int)arg8, (Matrix)arg9, (int)arg10) -> None :
docstring
C++ signature :
void DSYR2(i,c,i,d,N5boost10shared_ptrIN3psi6VectorEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i,N5boost10shared_ptrIN3psi6MatrixEEE,i)
DSYR2K(...)
DSYR2K( (int)arg1, (str)arg2, (str)arg3, (int)arg4, (int)arg5, (float)arg6, (Matrix)arg7, (int)arg8, (Matrix)arg9, (int)arg10, (float)arg11, (Matrix)arg12, (int)arg13) -> None :
docstring
C++ signature :
void DSYR2K(i,c,c,i,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i)
DSYRK(...)
DSYRK( (int)arg1, (str)arg2, (str)arg3, (int)arg4, (int)arg5, (float)arg6, (Matrix)arg7, (int)arg8, (float)arg9, (Matrix)arg10, (int)arg11) -> None :
docstring
C++ signature :
void DSYRK(i,c,c,i,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i)
DSYSV(...)
DSYSV( (int)arg1, (str)arg2, (int)arg3, (int)arg4, (Matrix)arg5, (int)arg6, (IntVector)arg7, (Matrix)arg8, (int)arg9, (Vector)arg10, (int)arg11) -> int :
docstring
C++ signature :
i DSYSV(i,c,i,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi9IntVectorEEE,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i)
DTBMV(...)
DTBMV( (int)arg1, (str)arg2, (str)arg3, (str)arg4, (int)arg5, (int)arg6, (Matrix)arg7, (int)arg8, (Vector)arg9, (int)arg10) -> None :
docstring
C++ signature :
void DTBMV(i,c,c,c,i,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i)
DTBSV(...)
DTBSV( (int)arg1, (str)arg2, (str)arg3, (str)arg4, (int)arg5, (int)arg6, (Matrix)arg7, (int)arg8, (Vector)arg9, (int)arg10) -> None :
docstring
C++ signature :
void DTBSV(i,c,c,c,i,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i)
DTRMM(...)
DTRMM( (int)arg1, (str)arg2, (str)arg3, (str)arg4, (str)arg5, (int)arg6, (int)arg7, (float)arg8, (Matrix)arg9, (int)arg10, (Matrix)arg11, (int)arg12) -> None :
docstring
C++ signature :
void DTRMM(i,c,c,c,c,i,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6MatrixEEE,i)
DTRMV(...)
DTRMV( (int)arg1, (str)arg2, (str)arg3, (str)arg4, (int)arg5, (Matrix)arg6, (int)arg7, (Vector)arg8, (int)arg9) -> None :
docstring
C++ signature :
void DTRMV(i,c,c,c,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i)
DTRSM(...)
DTRSM( (int)arg1, (str)arg2, (str)arg3, (str)arg4, (str)arg5, (int)arg6, (int)arg7, (float)arg8, (Matrix)arg9, (int)arg10, (Matrix)arg11, (int)arg12) -> None :
docstring
C++ signature :
void DTRSM(i,c,c,c,c,i,i,d,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6MatrixEEE,i)
DTRSV(...)
DTRSV( (int)arg1, (str)arg2, (str)arg3, (str)arg4, (int)arg5, (Matrix)arg6, (int)arg7, (Vector)arg8, (int)arg9) -> None :
docstring
C++ signature :
void DTRSV(i,c,c,c,i,N5boost10shared_ptrIN3psi6MatrixEEE,i,N5boost10shared_ptrIN3psi6VectorEEE,i)
IDAMAX(...)
IDAMAX( (int)arg1, (int)arg2, (Vector)arg3, (int)arg4) -> int :
docstring
C++ signature :
m IDAMAX(i,m,N5boost10shared_ptrIN3psi6VectorEEE,i)
adc(...)
adc( (Wavefunction)arg1) -> Wavefunction :
Runs the ADC propagator code, for excited states.
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE adc(N5boost10shared_ptrIN3psi12WavefunctionEEE)
atomic_displacements(...)
atomic_displacements( (Molecule)arg1) -> matrix_vector :
Returns list of displacements generated by displacing each atom in the +/- x, y, z directions
C++ signature :
St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE atomic_displacements(N5boost10shared_ptrIN3psi8MoleculeEEE)
be_quiet(...)
be_quiet() -> None :
Redirects output to /dev/null. To switch back to regular output mode, use reopen_outfile()
C++ signature :
void be_quiet()
benchmark_blas1(...)
benchmark_blas1( (int)arg1, (float)arg2) -> None :
docstring
C++ signature :
void benchmark_blas1(i,d)
benchmark_blas2(...)
benchmark_blas2( (int)arg1, (float)arg2) -> None :
docstring
C++ signature :
void benchmark_blas2(i,d)
benchmark_blas3(...)
benchmark_blas3( (int)arg1, (float)arg2, (int)arg3) -> None :
docstring
C++ signature :
void benchmark_blas3(i,d,i)
benchmark_disk(...)
benchmark_disk( (int)arg1, (float)arg2) -> None :
docstring
C++ signature :
void benchmark_disk(i,d)
benchmark_integrals(...)
benchmark_integrals( (int)arg1, (float)arg2) -> None :
docstring
C++ signature :
void benchmark_integrals(i,d)
benchmark_math(...)
benchmark_math( (float)arg1) -> None :
docstring
C++ signature :
void benchmark_math(d)
ccdensity(...)
ccdensity( (Wavefunction)arg1) -> float :
Runs the code to compute coupled cluster density matrices.
C++ signature :
d ccdensity(N5boost10shared_ptrIN3psi12WavefunctionEEE)
ccenergy(...)
ccenergy( (Wavefunction)arg1) -> Wavefunction :
Runs the coupled cluster energy code.
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE ccenergy(N5boost10shared_ptrIN3psi12WavefunctionEEE)
cceom(...)
cceom( (Wavefunction)arg1) -> float :
Runs the equation of motion coupled cluster code, for excited states.
C++ signature :
d cceom(N5boost10shared_ptrIN3psi12WavefunctionEEE)
cchbar(...)
cchbar( (Wavefunction)arg1) -> None :
Runs the code to generate the similarity transformed Hamiltonian.
C++ signature :
void cchbar(N5boost10shared_ptrIN3psi12WavefunctionEEE)
cclambda(...)
cclambda( (Wavefunction)arg1) -> Wavefunction :
Runs the coupled cluster lambda equations code.
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE cclambda(N5boost10shared_ptrIN3psi12WavefunctionEEE)
ccresponse(...)
ccresponse( (Wavefunction)arg1) -> float :
Runs the coupled cluster response theory code.
C++ signature :
d ccresponse(N5boost10shared_ptrIN3psi12WavefunctionEEE)
ccsort(...)
ccsort() -> float :
Runs CCSORT, which reorders integrals for use in the coupled cluster codes.
C++ signature :
d ccsort()
cctransort(...)
cctransort( (Wavefunction)arg1) -> None :
Runs CCTRANSORT, which transforms and reorders integrals for use in the coupled cluster codes.
C++ signature :
void cctransort(N5boost10shared_ptrIN3psi12WavefunctionEEE)
cctriples(...)
cctriples( (Wavefunction)arg1) -> float :
Runs the coupled cluster (T) energy code.
C++ signature :
d cctriples(N5boost10shared_ptrIN3psi12WavefunctionEEE)
clean(...)
clean() -> None :
Function to remove scratch files. Call between independent jobs.
C++ signature :
void clean()
clean_variables(...)
clean_variables() -> None :
Empties all PSI variables that have set internally.
C++ signature :
void clean_variables()
close_outfile(...)
close_outfile() -> None :
Closes the output file.
C++ signature :
void close_outfile()
compute_shell(...)
compute_shell( (TwoBodyAOInt)arg1, (int)arg2, (int)arg3, (int)arg4, (int)arg5) -> int :
docstring
C++ signature :
m compute_shell(N3psi12TwoBodyAOIntE {lvalue},i,i,i,i)
dcft(...)
dcft( (Wavefunction)arg1) -> Wavefunction :
Runs the density cumulant functional theory code.
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE dcft(N5boost10shared_ptrIN3psi12WavefunctionEEE)
detci(...)
detci( (Wavefunction)arg1) -> Wavefunction :
Runs the determinant-based configuration interaction code.
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE detci(N5boost10shared_ptrIN3psi12WavefunctionEEE)
dfmp2(...)
dfmp2( (Wavefunction)arg1) -> Wavefunction :
Runs the DF-MP2 code.
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE dfmp2(N5boost10shared_ptrIN3psi12WavefunctionEEE)
dfocc(...)
dfocc( (Wavefunction)arg1) -> Wavefunction :
Runs the density-fitted orbital optimized CC codes.
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE dfocc(N5boost10shared_ptrIN3psi12WavefunctionEEE)
displace_atom(...)
displace_atom( (Matrix)arg1, (int)arg2, (int)arg3, (int)arg4, (float)arg5) -> Matrix :
Displaces one coordinate of single atom.
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE displace_atom(N5boost10shared_ptrIN3psi6MatrixEEE,i,i,i,d)
dmrg(...)
dmrg( (Wavefunction)arg1) -> Wavefunction :
Runs the DMRG code.
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE dmrg(N5boost10shared_ptrIN3psi12WavefunctionEEE)
efp_init(...)
efp_init() -> EFP :
Initializes the EFP library and returns an EFP object.
C++ signature :
N5boost10shared_ptrIN3psi3efp3EFPEEE efp_init()
efp_set_options(...)
efp_set_options() -> None :
Set EFP options from environment options object.
C++ signature :
void efp_set_options()
fd_1_0(...)
fd_1_0( (Molecule)arg1, (list)arg2) -> Matrix :
Performs a finite difference gradient computation, from energy points.
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE fd_1_0(N5boost10shared_ptrIN3psi8MoleculeEEE,N5boost6python4listE)
fd_freq_0(...)
fd_freq_0( (Molecule)arg1, (list)arg2, (int)arg3) -> Matrix :
Performs a finite difference frequency computation, from energy points, for a given irrep.
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE fd_freq_0(N5boost10shared_ptrIN3psi8MoleculeEEE,N5boost6python4listE,i)
fd_freq_1(...)
fd_freq_1( (Molecule)arg1, (list)arg2, (int)arg3) -> Matrix :
Performs a finite difference frequency computation, from gradients, for a given irrep.
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE fd_freq_1(N5boost10shared_ptrIN3psi8MoleculeEEE,N5boost6python4listE,i)
fd_geoms_1_0(...)
fd_geoms_1_0( (Molecule)arg1) -> matrix_vector :
Gets list of displacements needed for a finite difference gradient computation, from energy points.
C++ signature :
St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE fd_geoms_1_0(N5boost10shared_ptrIN3psi8MoleculeEEE)
fd_geoms_freq_0(...)
fd_geoms_freq_0( (Molecule)arg1, (int)arg2) -> matrix_vector :
Gets list of displacements needed for a finite difference frequency computation, from energy points, for a given irrep.
C++ signature :
St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE fd_geoms_freq_0(N5boost10shared_ptrIN3psi8MoleculeEEE,i)
fd_geoms_freq_1(...)
fd_geoms_freq_1( (Molecule)arg1, (int)arg2) -> matrix_vector :
Gets list of displacements needed fof a finite difference frequency computation, from gradients, for a given irrep
C++ signature :
St6vectorIN5boost10shared_ptrIN3psi6MatrixEEESaIS4_EE fd_geoms_freq_1(N5boost10shared_ptrIN3psi8MoleculeEEE,i)
fisapt(...)
fisapt( (Wavefunction)arg1) -> float :
Runs the functional-group intramolecular symmetry adapted perturbation theory code.
C++ signature :
d fisapt(N5boost10shared_ptrIN3psi12WavefunctionEEE)
flush_outfile(...)
flush_outfile() -> None :
Flushes the output file.
C++ signature :
void flush_outfile()
fnocc(...)
fnocc( (Wavefunction)arg1) -> Wavefunction :
Runs the fno-ccsd(t)/qcisd(t)/mp4/cepa energy code
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE fnocc(N5boost10shared_ptrIN3psi12WavefunctionEEE)
get_active_efp(...)
get_active_efp() -> EFP :
Returns the currently active EFP object.
C++ signature :
N5boost10shared_ptrIN3psi3efp3EFPEEE get_active_efp()
get_active_molecule(...)
get_active_molecule() -> Molecule :
Returns the currently active molecule object.
C++ signature :
N5boost10shared_ptrIN3psi8MoleculeEEE get_active_molecule()
get_array_variable(...)
get_array_variable( (str)arg1) -> Matrix :
Returns one of the PSI variables set internally by the modules or python driver (see manual for full listing of variables available).
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE get_array_variable(Ss)
get_array_variables(...)
get_array_variables() -> dict :
Returns dictionary of the PSI variables set internally by the modules or python driver.
C++ signature :
N5boost6python4dictE get_array_variables()
get_atomic_point_charges(...)
get_atomic_point_charges() -> Vector :
Returns the most recently computed atomic point charges, as a double * object.
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE get_atomic_point_charges()
get_efp_torque(...)
get_efp_torque() -> Matrix :
Returns the most recently computed gradient for the EFP portion, as a Nefp by 6 Matrix object.
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE get_efp_torque()
get_frequencies(...)
get_frequencies() -> Vector :
Returns the most recently computed frequencies, as a 3N-6 Vector object.
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE get_frequencies()
get_global_option(...)
get_global_option( (str)arg1) -> object :
Given a string of a keyword name *arg1*, returns the value associated with the keyword from the global options. Returns error if keyword is not recognized.
C++ signature :
N5boost6python3api6objectE get_global_option(Ss)
get_global_option_list(...)
get_global_option_list() -> list :
Returns a list of all global options.
C++ signature :
N5boost6python4listE get_global_option_list()
get_gradient(...)
get_gradient() -> Matrix :
Returns the most recently computed gradient, as a N by 3 Matrix object.
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE get_gradient()
get_input_directory(...)
get_input_directory() -> str :
Returns the location of the input file.
C++ signature :
Ss get_input_directory()
get_legacy_molecule(...)
get_legacy_molecule() -> Molecule :
Returns the currently active molecule object.
C++ signature :
N5boost10shared_ptrIN3psi8MoleculeEEE get_legacy_molecule()
get_local_option(...)
get_local_option( (str)arg1, (str)arg2) -> object :
Given a string of a keyword name *arg2* and a particular module *arg1*, returns the value associated with the keyword in the module options scope. Returns error if keyword is not recognized for the module.
C++ signature :
N5boost6python3api6objectE get_local_option(Ss,Ss)
get_memory(...)
get_memory() -> int :
Returns the amount of memory available to Psi (in bytes).
C++ signature :
m get_memory()
get_option(...)
get_option( (str)arg1, (str)arg2) -> object :
Given a string of a keyword name *arg2* and a particular module *arg1*, returns the local value associated with the keyword if it's been set, else the global value if it's been set, else the local default value. Returns error if keyword is not recognized globally or if keyword is not recognized for the module.
C++ signature :
N5boost6python3api6objectE get_option(Ss,Ss)
get_variable(...)
get_variable( (str)arg1) -> float :
Returns one of the PSI variables set internally by the modules or python driver (see manual for full listing of variables available).
C++ signature :
d get_variable(Ss)
get_variables(...)
get_variables() -> dict :
Returns dictionary of the PSI variables set internally by the modules or python driver.
C++ signature :
N5boost6python4dictE get_variables()
get_writer_file_prefix(...)
get_writer_file_prefix( (str)arg1) -> str :
Returns the prefix to use for writing files for external programs.
C++ signature :
Ss get_writer_file_prefix(Ss)
git_version(...)
git_version() -> str :
Returns the git version of this copy of Psi.
C++ signature :
PKc git_version()
has_global_option_changed(...)
has_global_option_changed( (str)arg1) -> bool :
Returns boolean for whether the keyword *arg1* has been touched in the global scope, by either user or code. Notwithstanding, code is written such that in practice, this returns whether the option has been touched in the global scope by the user.
C++ signature :
b has_global_option_changed(Ss)
has_local_option_changed(...)
has_local_option_changed( (str)arg1, (str)arg2) -> bool :
Returns boolean for whether the keyword *arg2* has been touched in the scope of the specified module *arg1*, by either user or code. Notwithstanding, code is written such that in practice, this returns whether the option has been touched in the module scope by the user.
C++ signature :
b has_local_option_changed(Ss,Ss)
has_option_changed(...)
has_option_changed( (str)arg1, (str)arg2) -> bool :
Returns boolean for whether the option *arg2* has been touched either locally to the specified module *arg1* or globally, by either user or code. Notwithstanding, code is written such that in practice, this returns whether the option has been touched by the user.
C++ signature :
b has_option_changed(Ss,Ss)
legacy_wavefunction(...)
legacy_wavefunction() -> Wavefunction :
Returns the current legacy_wavefunction object from the most recent computation.
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE legacy_wavefunction()
libfock(...)
libfock( (Wavefunction)arg1) -> Wavefunction :
Runs a CPHF calculation, using libfock.
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE libfock(N5boost10shared_ptrIN3psi12WavefunctionEEE)
mcscf(...)
mcscf( (Wavefunction)arg1) -> Wavefunction :
Runs the MCSCF code, (N.B. restricted to certain active spaces).
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE mcscf(N5boost10shared_ptrIN3psi12WavefunctionEEE)
mrcc_generate_input(...)
mrcc_generate_input( (Wavefunction)arg1, (dict)arg2) -> PsiReturnType :
Generates an input for Kallay's MRCC code.
C++ signature :
N3psi13PsiReturnTypeE mrcc_generate_input(N5boost10shared_ptrIN3psi12WavefunctionEEE,N5boost6python4dictE)
mrcc_load_densities(...)
mrcc_load_densities( (Wavefunction)arg1, (dict)arg2) -> PsiReturnType :
Reads in the density matrices from Kallay's MRCC code.
C++ signature :
N3psi13PsiReturnTypeE mrcc_load_densities(N5boost10shared_ptrIN3psi12WavefunctionEEE,N5boost6python4dictE)
new_wavefunction(...)
new_wavefunction( (Molecule)arg1, (str)arg2) -> Wavefunction :
Builds a new wavefunction from scratch.
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE new_wavefunction(N5boost10shared_ptrIN3psi8MoleculeEEE,Ss)
nthread(...)
nthread() -> int :
Returns the number of threads to use in SMP parallel computations.
C++ signature :
i nthread()
nuclear_dipole(...)
nuclear_dipole( (Molecule)arg1) -> Vector :
docstring
C++ signature :
N5boost10shared_ptrIN3psi6VectorEEE nuclear_dipole(N5boost10shared_ptrIN3psi8MoleculeEEE)
occ(...)
occ( (Wavefunction)arg1) -> Wavefunction :
Runs the orbital optimized CC codes.
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE occ(N5boost10shared_ptrIN3psi12WavefunctionEEE)
opt_clean(...)
opt_clean() -> None :
Cleans up the optimizer's scratch files.
C++ signature :
void opt_clean()
optking(...)
optking() -> int :
Runs the geometry optimization / frequency analysis code.
C++ signature :
i optking()
outfile_name(...)
outfile_name() -> str :
Returns the name of the output file.
C++ signature :
Ss outfile_name()
plugin(...)
plugin( (str)arg1, (Wavefunction)arg2) -> Wavefunction :
docstring
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE plugin(Ss,N5boost10shared_ptrIN3psi12WavefunctionEEE)
plugin_close(...)
plugin_close( (str)arg1) -> None :
docstring
C++ signature :
void plugin_close(Ss)
plugin_close_all(...)
plugin_close_all() -> None :
docstring
C++ signature :
void plugin_close_all()
plugin_load(...)
plugin_load( (str)arg1) -> int :
docstring
C++ signature :
i plugin_load(Ss)
prepare_options_for_module(...)
prepare_options_for_module( (str)arg1) -> None :
Sets the options module up to return options pertaining to the named argument (e.g. SCF).
C++ signature :
void prepare_options_for_module(Ss)
print_global_options(...)
print_global_options() -> None :
Prints the currently set global (all modules) options to the output file.
C++ signature :
void print_global_options()
print_options(...)
print_options() -> None :
Prints the currently set options (to the output file) for the current module.
C++ signature :
void print_options()
print_out(...)
print_out( (str)arg1) -> None :
Prints a string (using sprintf-like notation) to the output file.
C++ signature :
void print_out(Ss)
print_variables(...)
print_variables() -> None :
Prints all PSI variables that have been set internally.
C++ signature :
void print_variables()
psi_top_srcdir(...)
psi_top_srcdir() -> str :
Returns the location of the source code.
C++ signature :
Ss psi_top_srcdir()
psimrcc(...)
psimrcc( (Wavefunction)arg1) -> float :
Runs the multireference coupled cluster code.
C++ signature :
d psimrcc(N5boost10shared_ptrIN3psi12WavefunctionEEE)
reopen_outfile(...)
reopen_outfile() -> None :
Reopens the output file.
C++ signature :
void reopen_outfile()
revoke_global_option_changed(...)
revoke_global_option_changed( (str)arg1) -> None :
Given a string of a keyword name *arg1*, sets the has_changed attribute in the global options scope to false. Used in python driver when a function sets the value of an option. Before the function exits, this command is called on the option so that has_changed reflects whether the user (not the program) has touched the option.
C++ signature :
void revoke_global_option_changed(Ss)
revoke_local_option_changed(...)
revoke_local_option_changed( (str)arg1, (str)arg2) -> None :
Given a string of a keyword name *arg2* and a particular module *arg1*, sets the has_changed attribute in the module options scope to false. Used in python driver when a function sets the value of an option. Before the function exits, this command is called on the option so that has_changed reflects whether the user (not the program) has touched the option.
C++ signature :
void revoke_local_option_changed(Ss,Ss)
run_gdma(...)
run_gdma( (Wavefunction)arg1, (str)arg2) -> float :
Runs the GDMA code.
C++ signature :
d run_gdma(N5boost10shared_ptrIN3psi12WavefunctionEEE,Ss)
sapt(...)
sapt( (Wavefunction)arg1, (Wavefunction)arg2, (Wavefunction)arg3) -> float :
Runs the symmetry adapted perturbation theory code.
C++ signature :
d sapt(N5boost10shared_ptrIN3psi12WavefunctionEEE,N5boost10shared_ptrIN3psi12WavefunctionEEE,N5boost10shared_ptrIN3psi12WavefunctionEEE)
scatter(...)
scatter( (Molecule)arg1, (float)arg2, (list)arg3, (list)arg4, (list)arg5) -> None :
New Scatter function.
C++ signature :
void scatter(N5boost10shared_ptrIN3psi8MoleculeEEE,d,N5boost6python4listE,N5boost6python4listE,N5boost6python4listE)
scf(...)
scf( (Wavefunction)arg1, (object)arg2, (object)arg3) -> Wavefunction :
Runs the SCF code.
C++ signature :
N5boost10shared_ptrIN3psi12WavefunctionEEE scf(N5boost10shared_ptrIN3psi12WavefunctionEEE,P7_object,P7_object)
scfgrad(...)
scfgrad( (Wavefunction)arg1) -> Matrix :
Run scfgrad, which is a specialized DF-SCF gradient program.
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE scfgrad(N5boost10shared_ptrIN3psi12WavefunctionEEE)
scfhess(...)
scfhess( (Wavefunction)arg1) -> Matrix :
Run scfhess, which is a specialized DF-SCF hessian program.
C++ signature :
N5boost10shared_ptrIN3psi6MatrixEEE scfhess(N5boost10shared_ptrIN3psi12WavefunctionEEE)
set_active_molecule(...)
set_active_molecule( (Molecule)arg1) -> None :
Activates a previously defined (in the input) molecule, by name.
C++ signature :
void set_active_molecule(N5boost10shared_ptrIN3psi8MoleculeEEE)
set_array_variable(...)
set_array_variable( (str)arg1, (Matrix)arg2) -> None :
Sets a PSI variable, by name.
C++ signature :
void set_array_variable(Ss,N5boost10shared_ptrIN3psi6MatrixEEE)
set_efp_torque(...)
set_efp_torque( (Matrix)arg1) -> None :
Assigns the global EFP gradient to the values stored in the Nefp by 6 Matrix argument.
C++ signature :
void set_efp_torque(N5boost10shared_ptrIN3psi6MatrixEEE)
set_frequencies(...)
set_frequencies( (Vector)arg1) -> None :
Assigns the global frequencies to the values stored in the 3N-6 Vector argument.
C++ signature :
void set_frequencies(N5boost10shared_ptrIN3psi6VectorEEE)
set_global_option(...)
set_global_option( (str)arg1, (str)arg2) -> bool :
Sets value *arg2* to string keyword *arg1* for all modules.
C++ signature :
b set_global_option(Ss,Ss)
set_global_option( (str)arg1, (float)arg2) -> bool :
Sets value *arg2* to double keyword *arg1* for all modules.
C++ signature :
b set_global_option(Ss,d)
set_global_option( (str)arg1, (int)arg2) -> bool :
Sets value *arg2* to integer keyword *arg1* for all modules.
C++ signature :
b set_global_option(Ss,i)
set_global_option( (str)arg1, (list)arg2 [, (object)arg3]) -> bool :
C++ signature :
b set_global_option(Ss,N5boost6python4listE [,PN3psi8DataTypeE])
set_global_option_python(...)
set_global_option_python( (str)arg1, (object)arg2) -> bool :
Sets a global option to a Python object type.
C++ signature :
b set_global_option_python(Ss,N5boost6python3api6objectE {lvalue})
set_gradient(...)
set_gradient( (Matrix)arg1) -> None :
Assigns the global gradient to the values stored in the N by 3 Matrix argument.
C++ signature :
void set_gradient(N5boost10shared_ptrIN3psi6MatrixEEE)
set_legacy_molecule(...)
set_legacy_molecule( (Molecule)arg1) -> None :
Activates a previously defined (in the input) molecule, by name.
C++ signature :
void set_legacy_molecule(N5boost10shared_ptrIN3psi8MoleculeEEE)
set_legacy_wavefunction(...)
set_legacy_wavefunction( (Wavefunction)arg1) -> None :
Returns the current legacy_wavefunction object from the most recent computation.
C++ signature :
void set_legacy_wavefunction(N5boost10shared_ptrIN3psi12WavefunctionEEE)
set_local_option(...)
set_local_option( (str)arg1, (str)arg2, (str)arg3) -> bool :
Sets value *arg3* to string keyword *arg2* scoped only to a specific module *arg1*.
C++ signature :
b set_local_option(Ss,Ss,Ss)
set_local_option( (str)arg1, (str)arg2, (float)arg3) -> bool :
Sets value *arg3* to double keyword *arg2* scoped only to a specific module *arg1*.
C++ signature :
b set_local_option(Ss,Ss,d)
set_local_option( (str)arg1, (str)arg2, (int)arg3) -> bool :
Sets value *arg3* to integer keyword *arg2* scoped only to a specific module *arg1*.
C++ signature :
b set_local_option(Ss,Ss,i)
set_local_option( (str)arg1, (str)arg2, (list)arg3 [, (object)arg4]) -> bool :
C++ signature :
b set_local_option(Ss,Ss,N5boost6python4listE [,PN3psi8DataTypeE])
set_local_option_python(...)
set_local_option_python( (str)arg1, (object)arg2) -> None :
Sets an option to a Python object, but scoped only to a single module.
C++ signature :
void set_local_option_python(Ss,N5boost6python3api6objectE {lvalue})
set_memory(...)
set_memory( (int)arg1) -> None :
Sets the memory available to Psi (in bytes).
C++ signature :
void set_memory(m)
set_nthread(...)
set_nthread( (int)arg1) -> None :
Sets the number of threads to use in SMP parallel computations.
C++ signature :
void set_nthread(i)
set_parent_symmetry(...)
set_parent_symmetry( (str)arg1) -> None :
Sets the symmetry of the 'parent' (undisplaced) geometry, by Schoenflies symbol, at the beginning of a finite difference computation.
C++ signature :
void set_parent_symmetry(Ss)
set_variable(...)
set_variable( (str)arg1, (float)arg2) -> None :
Sets a PSI variable, by name.
C++ signature :
void set_variable(Ss,d)
thermo(...)
thermo( (Wavefunction)arg1, (Vector)arg2) -> float :
Computes thermodynamic data.
C++ signature :
d thermo(N5boost10shared_ptrIN3psi12WavefunctionEEE,N5boost10shared_ptrIN3psi6VectorEEE)
transqt2(...)
transqt2( (Wavefunction)arg1) -> float :
Runs the (deprecated) transformation code.
C++ signature :
d transqt2(N5boost10shared_ptrIN3psi12WavefunctionEEE)
version(...)
version() -> str :
Returns the version ID of this copy of Psi.
C++ signature :
PKc version()
DATA
Angstrom = psi4.GeometryUnits.Angstrom
Ascending = psi4.DiagonalizeOrder.Ascending
Balk = psi4.PsiReturnType.Balk
Bohr = psi4.GeometryUnits.Bohr
Descending = psi4.DiagonalizeOrder.Descending
EndLoop = psi4.PsiReturnType.EndLoop
Failure = psi4.PsiReturnType.Failure
Success = psi4.PsiReturnType.Success