PSI4 API: Linking C++ and Python

psi4.core Module

C++ Innards of Psi4: Open-Source Quantum Chemistry

class psi4.core.AOShellCombinationsIterator

Bases: pybind11_builtins.pybind11_object

first(self: psi4.core.AOShellCombinationsIterator) → None

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is_done(self: psi4.core.AOShellCombinationsIterator) → bool

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next(self: psi4.core.AOShellCombinationsIterator) → None

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p

Returns current P index

q

Returns current Q index

r

Returns current R index

s

Returns current S index

class psi4.core.AngularMomentumInt

Bases: psi4.core.OneBodyAOInt

Computes angular momentum integrals

basis

The basis set on center one

basis1

The basis set on center one

basis2

The basis set on center two

compute_shell(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

Compute integrals between basis functions in the given shell pair

origin

The origin about which the one body ints are being computed.

class psi4.core.BSVec

Bases: pybind11_builtins.pybind11_object

append(self: List[psi4.core.ShellInfo], x: psi4.core.ShellInfo) → None

Add an item to the end of the list

count(self: List[psi4.core.ShellInfo], x: psi4.core.ShellInfo) → int

Return the number of times x appears in the list

extend(self: List[psi4.core.ShellInfo], L: List[psi4.core.ShellInfo]) → None

Extend the list by appending all the items in the given list

insert(self: List[psi4.core.ShellInfo], i: int, x: psi4.core.ShellInfo) → None

Insert an item at a given position.

pop(*args, **kwargs)

Overloaded function.

  1. pop(self: List[psi4.core.ShellInfo]) -> psi4.core.ShellInfo

Remove and return the last item

  1. pop(self: List[psi4.core.ShellInfo], i: int) -> psi4.core.ShellInfo

Remove and return the item at index i

remove(self: List[psi4.core.ShellInfo], x: psi4.core.ShellInfo) → None

Remove the first item from the list whose value is x. It is an error if there is no such item.

class psi4.core.BasisExtents

Bases: pybind11_builtins.pybind11_object

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basis(self: psi4.core.BasisExtents) → psi4.core.BasisSet

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delta(self: psi4.core.BasisExtents) → float

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maxR(self: psi4.core.BasisExtents) → float

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set_delta(self: psi4.core.BasisExtents, arg0: float) → None

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shell_extents(self: psi4.core.BasisExtents) → psi4.core.Vector

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class psi4.core.BasisFunctions

Bases: pybind11_builtins.pybind11_object

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basis_values(self: psi4.core.BasisFunctions) → Dict[str, psi4.core.Matrix]

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compute_functions(self: psi4.core.BasisFunctions, arg0: psi::BlockOPoints) → None

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deriv(self: psi4.core.BasisFunctions) → int

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max_functions(self: psi4.core.BasisFunctions) → int

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max_points(self: psi4.core.BasisFunctions) → int

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set_deriv(self: psi4.core.BasisFunctions, arg0: int) → None

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class psi4.core.BasisSet

Bases: pybind11_builtins.pybind11_object

Contains basis set information

ao_to_shell(self: psi4.core.BasisSet, i: int) → int

Given a cartesian function (AO) number what shell does it correspond to

blend(self: psi4.core.BasisSet) → str

Plus-separated string of [basisname] values

static build(mol, key=None, target=None, fitrole='ORBITAL', other=None, puream=-1, return_atomlist=False, quiet=False)
construct_from_pydict(arg0: psi4.core.Molecule, arg1: dict, arg2: int) → psi4.core.BasisSet

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function_to_center(self: psi4.core.BasisSet, i: int) → int

The atomic center for the i’th function

function_to_shell(self: psi4.core.BasisSet, i: int) → int

Given a function number what shell does it correspond to

genbas(self: psi4.core.BasisSet) → str

Returns basis set per atom in CFOUR format

has_ECP(self: psi4.core.BasisSet) → bool

Whether this basis set object has an ECP associated with it.

has_puream(self: psi4.core.BasisSet) → bool

Spherical harmonics?

make_filename(arg0: str) → str

Returns filename for basis name: pluses, stars, parentheses replaced and gbs extension added

max_am(self: psi4.core.BasisSet) → int

Returns maximum angular momentum used

max_function_per_shell(self: psi4.core.BasisSet) → int

The max number of basis functions in a shell

max_nprimitive(self: psi4.core.BasisSet) → int

The max number of primitives in a shell

molecule(self: psi4.core.BasisSet) → psi4.core.Molecule

Molecule object

move_atom(self: psi4.core.BasisSet, arg0: int, arg1: psi4.core.Vector3) → None

Translate a given atom by a given amount. Does not affect the underlying molecule object.

n_ecp_core(*args, **kwargs)

Overloaded function.

  1. n_ecp_core(self: psi4.core.BasisSet) -> int

Returns the total number of core electrons associated with all ECPs in this basis.

  1. n_ecp_core(self: psi4.core.BasisSet, arg0: str) -> int

Returns the number of core electrons associated with any ECP on the specified atom type for this basis set.

n_frozen_core(self: psi4.core.BasisSet, arg0: str, arg1: psi4.core.Molecule) → int

Returns the number of orbital (non-ECP) frozen core electrons. For a given molecule and FREEZE_CORE, (n_ecp_core()/2 + n_frozen_core()) = constant.

name(self: psi4.core.BasisSet) → str

Callback handle, may represent string or function

nao(self: psi4.core.BasisSet) → int

Returns number of atomic orbitals (Cartesian)

nbf(self: psi4.core.BasisSet) → int

Returns number of basis functions (Cartesian or spherical depending on has_puream)

nprimitive(self: psi4.core.BasisSet) → int

Returns total number of primitives in all contractions

nshell(self: psi4.core.BasisSet) → int

Returns number of shells

nshell_on_center(self: psi4.core.BasisSet, i: int) → int

Return the number of shells on a given center

print_detail_out(self: psi4.core.BasisSet) → None

Prints detailed basis set info to outfile

print_out(self: psi4.core.BasisSet) → None

Prints basis set info to outfile

shell(*args, **kwargs)

Overloaded function.

  1. shell(self: psi4.core.BasisSet, si: int) -> psi4.core.GaussianShell

Return the si’th Gaussian shell

  1. shell(self: psi4.core.BasisSet, center: int, si: int) -> psi4.core.GaussianShell

Return the si’th Gaussian shell on center

shell_to_ao_function(self: psi4.core.BasisSet, i: int) → int

Return the function number for the first function for the i’th shell

shell_to_basis_function(self: psi4.core.BasisSet, i: int) → int

Given a shell return its first basis function

shell_to_center(self: psi4.core.BasisSet, i: int) → int

Return the atomic center for the i’th shell

zero_ao_basis_set() → psi4.core.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.

class psi4.core.BlockOPoints

Bases: pybind11_builtins.pybind11_object

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functions_local_to_global(self: psi4.core.BlockOPoints) → List[int]

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npoints(self: psi4.core.BlockOPoints) → int

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print_out(self: psi4.core.BlockOPoints, out_fname: str='outfile', print: int=2) → None

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refresh(self: psi4.core.BlockOPoints) → None

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shells_local_to_global(self: psi4.core.BlockOPoints) → List[int]

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w(self: psi4.core.BlockOPoints) → psi4.core.Vector
x(self: psi4.core.BlockOPoints) → psi4.core.Vector
y(self: psi4.core.BlockOPoints) → psi4.core.Vector
z(self: psi4.core.BlockOPoints) → psi4.core.Vector
class psi4.core.BoysLocalizer

Bases: psi4.core.Localizer

Performs Boys orbital localization

L

Localized orbital coefficients

U

Orbital rotation matrix

build(arg0: str, arg1: psi4.core.BasisSet, arg2: psi4.core.Matrix) → psi4.core.Localizer

Build the localization scheme

converged

Did the localization procedure converge?

localize(self: psi4.core.Localizer) → None

Perform the localization procedure

class psi4.core.CCWavefunction

Bases: psi4.core.Wavefunction

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Ca(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Orbitals.

Ca_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix

Returns the requested Alpha Orbital subset.

Cb(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Orbitals.

Cb_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix

Returns the requested Beta Orbital subset.

Da(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Density Matrix.

Da_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the requested Alpha Density subset.

Db(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Density Matrix.

Db_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the requested Beta Density subset.

Fa(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Fock Matrix.

Fa_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the Alpha Fock Matrix in the requested basis (AO,SO).

Fb(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Fock Matrix.

Fb_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the Beta Fock Matrix in the requested basis (AO,SO).

H(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the ‘Core’ Matrix (Potential + Kinetic) Integrals.

PCM_enabled(self: psi4.core.Wavefunction) → bool

Whether running a PCM calculation

S(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the One-electron Overlap Matrix.

X(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Lagrangian Matrix.

alpha_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace

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aotoso(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Atomic Orbital to Symmetry Orbital transformer.

array_variable(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns copy of the requested (case-insensitive) Matrix QC variable.

array_variables(self: psi4.core.Wavefunction) → Dict[str, psi4.core.Matrix]

Returns the dictionary of all Matrix QC variables.

arrays()
atomic_point_charges(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the set atomic point charges.

basis_projection(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Dimension, arg2: psi4.core.BasisSet, arg3: psi4.core.BasisSet) → psi4.core.Matrix

Projects a orbital matrix from one basis to another.

basisset(self: psi4.core.Wavefunction) → psi4.core.BasisSet

Returns the current orbital basis.

beta_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace

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static build(mol, basis=None)
c1_deep_copy(self: psi4.core.Wavefunction, basis: psi4.core.BasisSet) → psi4.core.Wavefunction

Returns a new wavefunction with internal data converted to C_1 symmetry, using pre-c1-constructed BasisSet basis

compute_energy(self: psi4.core.Wavefunction) → float

Computes the energy of the Wavefunction.

compute_gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Computes the gradient of the Wavefunction

compute_hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix

Computes the Hessian of the Wavefunction.

deep_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

Deep copies the internal data.

del_array_variable(self: psi4.core.Wavefunction, arg0: str) → int

Removes the requested (case-insensitive) Matrix QC variable.

del_scalar_variable(self: psi4.core.Wavefunction, arg0: str) → int

Removes the requested (case-insensitive) double QC variable.

del_variable(key)
density_fitted(self: psi4.core.Wavefunction) → bool

Returns whether this wavefunction was obtained using density fitting or not.

doccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of doubly occupied orbitals per irrep.

efzc(self: psi4.core.Wavefunction) → float

Returns the frozen-core energy

energy(self: psi4.core.Wavefunction) → float

Returns the Wavefunction’s energy.

epsilon_a(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the Alpha Eigenvalues.

epsilon_a_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector

Returns the requested Alpha Eigenvalues subset.

epsilon_b(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the Beta Eigenvalues.

epsilon_b_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector

Returns the requested Beta Eigenvalues subset.

esp_at_nuclei(self: psi4.core.Wavefunction) → psi4.core.Vector

returns electrostatic potentials at nuclei

force_doccpi(self: psi4.core.Wavefunction, arg0: psi4.core.Dimension) → None

Specialized expert use only. Sets the number of doubly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

force_soccpi(self: psi4.core.Wavefunction, arg0: psi4.core.Dimension) → None

Specialized expert use only. Sets the number of singly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

frequencies()
static from_file(wfn_data)

Summary

Parameters:wfn_data (str or dict) – If a str reads a Wavefunction from a disk otherwise, assumes the data is passed in.
Returns:A deserialized Wavefunction object
Return type:Wavefunction
frzcpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of frozen core orbitals per irrep.

frzvpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of frozen virtual orbitals per irrep.

get_amplitudes(self: psi4.core.CCWavefunction) → Dict[str, psi4.core.Matrix]

Get dict of converged T amplitudes

amps : dict (spacestr, SharedMatrix)

spacestr is a description of the amplitude set using the following conventions.

I,J,K -> alpha occupied i,j,k -> beta occupied A,B,C -> alpha virtual a,b,c -> beta virtual

The following entries are stored in the amps, depending on the reference type

RHF: “tIA”, “tIjAb” UHF: tIA, tia, tIjAb, tIJAB, tijab ROHF: tIA, tia, tIjAb, tIJAB, tijab

Examples

RHF T1 diagnostic = sqrt(sum_ia (T_ia * T_ia)/nelec) >>> mol = “”” … 0 1 … Ne 0.0 0.0 0.0 … symmetry c1”“” >>> e, wfn = psi4.energy(“CCSD/cc-pvdz”, return_wfn=True) >>> t1 = wfn.get_amplitudes()[‘tia’].to_array() >>> t1_diagnostic = np.sqrt(np.dot(t1.ravel(),t1.ravel())/ (2 * wfn.nalpha()) >>> t1_diagnostic == psi4.variable(“CC T1 DIAGNOSTIC”) True

Warning

Symmetry free calculations only (nirreps > 1 will cause error)

Warning

No checks that the amplitudes will fit in core. Do not use for proteins

get_array(key)
get_basisset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.BasisSet

Returns the requested auxiliary basis.

get_dipole_field_strength(self: psi4.core.Wavefunction) → List[float[3]]

Returns a vector of length 3, containing the x, y, and z dipole field strengths.

get_print(self: psi4.core.Wavefunction) → int

Get the print level of the Wavefunction.

get_scratch_filename(filenumber)

Given a wavefunction and a scratch file number, canonicalizes the name so that files can be consistently written and read

get_variable(key)
gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunction’s gradient.

has_array_variable(self: psi4.core.Wavefunction, arg0: str) → bool

Is the Matrix QC variable (case-insensitive) set?

has_scalar_variable(self: psi4.core.Wavefunction, arg0: str) → bool

Is the double QC variable (case-insensitive) set?

has_variable(key)
hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunction’s Hessian.

legacy_frequencies()
mo_extents(self: psi4.core.Wavefunction) → List[psi4.core.Vector]

returns the wavefunction’s electronic orbital extents.

molecule(self: psi4.core.Wavefunction) → psi4.core.Molecule

Returns the Wavefunction’s molecule.

nalpha(self: psi4.core.Wavefunction) → int

Number of Alpha electrons.

nalphapi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of alpha orbitals per irrep.

name(self: psi4.core.Wavefunction) → str

The level of theory this wavefunction corresponds to.

nbeta(self: psi4.core.Wavefunction) → int

Number of Beta electrons.

nbetapi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of beta orbitals per irrep.

nfrzc(self: psi4.core.Wavefunction) → int

Number of frozen core electrons.

nirrep(self: psi4.core.Wavefunction) → int

Number of irreps in the system.

nmo(self: psi4.core.Wavefunction) → int

Number of molecule orbitals.

nmopi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of molecular orbitals per irrep.

no_occupations(self: psi4.core.Wavefunction) → List[List[Tuple[float, int, int]]]

returns the natural orbital occupations on the wavefunction.

nso(self: psi4.core.Wavefunction) → int

Number of symmetry orbitals.

nsopi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of symmetry orbitals per irrep.

reference_wavefunction(self: psi4.core.Wavefunction) → psi4.core.Wavefunction

Returns the reference wavefunction.

same_a_b_dens(self: psi4.core.Wavefunction) → bool

Returns true if the alpha and beta densities are the same.

same_a_b_orbs(self: psi4.core.Wavefunction) → bool

Returns true if the alpha and beta orbitals are the same.

scalar_variable(self: psi4.core.Wavefunction, arg0: str) → float

Returns the requested (case-insensitive) double QC variable.

scalar_variables(self: psi4.core.Wavefunction) → Dict[str, float]

Returns the dictionary of all double QC variables.

set_array(key, val)
set_array_variable(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.Matrix) → None

Sets the requested (case-insensitive) Matrix QC variable. Syncs with Wavefunction.gradient_ or hessian_ if CURRENT GRADIENT or HESSIAN.

set_basisset(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.BasisSet) → None

Sets the requested auxiliary basis.

set_energy(self: psi4.core.Wavefunction, arg0: float) → None

Sets the Wavefunction’s energy. Syncs with Wavefunction’s QC variable CURRENT ENERGY.

set_external_potential(self: psi4.core.Wavefunction, arg0: psi4.core.ExternalPotential) → None

Sets the requested external potential.

set_frequencies(val)
set_gradient(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None

Sets the Wavefunction’s gradient. Syncs with Wavefunction’s QC variable CURRENT GRADIENT.

set_hessian(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None

Sets the Wavefunction’s Hessian. Syncs with Wavefunction’s QC variable CURRENT HESSIAN.

set_legacy_frequencies(self: psi4.core.Wavefunction, arg0: psi4.core.Vector) → None

Sets the frequencies of the Hessian.

set_name(self: psi4.core.Wavefunction, arg0: str) → None

Sets the level of theory this wavefunction corresponds to.

set_print(self: psi4.core.Wavefunction, arg0: int) → None

Sets the print level of the Wavefunction.

set_reference_wavefunction(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

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set_scalar_variable(self: psi4.core.Wavefunction, arg0: str, arg1: float) → None

Sets the requested (case-insensitive) double QC variable. Syncs with Wavefunction.energy_ if CURRENT ENERGY.

set_variable(key, val)
shallow_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

Copies the pointers to the internal data.

sobasisset(self: psi4.core.Wavefunction) → psi4.core.SOBasisSet

Returns the symmetry orbitals basis.

soccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of singly occupied orbitals per irrep.

to_file(filename=None)

Converts a Wavefunction object to a base class

Parameters:
  • wfn (Wavefunction) – A Wavefunction or inherited class
  • filename (None, optional) – An optional filename to write the data to
Returns:

A dictionary and NumPy representation of the Wavefunction.

Return type:

dict

variable(key)
variables()
class psi4.core.CIVector

Bases: pybind11_builtins.pybind11_object

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axpy(self: psi4.core.CIVector, arg0: float, arg1: psi4.core.CIVector, arg2: int, arg3: int) → None

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close_io_files(self: psi4.core.CIVector, arg0: int) → None

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copy(self: psi4.core.CIVector, arg0: psi4.core.CIVector, arg1: int, arg2: int) → None

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dcalc(self: psi4.core.CIVector, arg0: float, arg1: psi4.core.CIVector, arg2: int) → float

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divide(self: psi4.core.CIVector, arg0: psi4.core.CIVector, arg1: float, arg2: int, arg3: int) → None

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init_io_files(self: psi4.core.CIVector, arg0: bool) → None

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norm(self: psi4.core.CIVector, arg0: int) → float

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np

Returns a view of the CIVector’s buffer

read(self: psi4.core.CIVector, arg0: int, arg1: int) → int

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scale(self: psi4.core.CIVector, arg0: float, arg1: int) → None

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set_nvec(self: psi4.core.CIVector, arg0: int) → None

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shift(self: psi4.core.CIVector, arg0: float, arg1: int) → None

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symnormalize(self: psi4.core.CIVector, arg0: float, arg1: int) → None

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vdot(self: psi4.core.CIVector, arg0: psi4.core.CIVector, arg1: int, arg2: int) → float

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vector_multiply(self: psi4.core.CIVector, arg0: float, arg1: psi4.core.CIVector, arg2: psi4.core.CIVector, arg3: int, arg4: int, arg5: int) → None

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write(self: psi4.core.CIVector, arg0: int, arg1: int) → int

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zero(self: psi4.core.CIVector) → None

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class psi4.core.CIWavefunction

Bases: psi4.core.Wavefunction

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Ca(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Orbitals.

Ca_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix

Returns the requested Alpha Orbital subset.

Cb(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Orbitals.

Cb_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix

Returns the requested Beta Orbital subset.

D_vector(self: psi4.core.CIWavefunction) → psi::detci::CIvect

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Da(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Density Matrix.

Da_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the requested Alpha Density subset.

Db(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Density Matrix.

Db_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the requested Beta Density subset.

Fa(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Fock Matrix.

Fa_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the Alpha Fock Matrix in the requested basis (AO,SO).

Fb(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Fock Matrix.

Fb_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the Beta Fock Matrix in the requested basis (AO,SO).

H(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the ‘Core’ Matrix (Potential + Kinetic) Integrals.

Hd_vector(self: psi4.core.CIWavefunction, arg0: int) → psi::detci::CIvect

docstring

PCM_enabled(self: psi4.core.Wavefunction) → bool

Whether running a PCM calculation

S(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the One-electron Overlap Matrix.

X(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Lagrangian Matrix.

alpha_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace

docstring

aotoso(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Atomic Orbital to Symmetry Orbital transformer.

array_variable(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns copy of the requested (case-insensitive) Matrix QC variable.

array_variables(self: psi4.core.Wavefunction) → Dict[str, psi4.core.Matrix]

Returns the dictionary of all Matrix QC variables.

arrays()
atomic_point_charges(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the set atomic point charges.

basis_projection(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Dimension, arg2: psi4.core.BasisSet, arg3: psi4.core.BasisSet) → psi4.core.Matrix

Projects a orbital matrix from one basis to another.

basisset(self: psi4.core.Wavefunction) → psi4.core.BasisSet

Returns the current orbital basis.

beta_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace

docstring

static build(mol, basis=None)
c1_deep_copy(self: psi4.core.Wavefunction, basis: psi4.core.BasisSet) → psi4.core.Wavefunction

Returns a new wavefunction with internal data converted to C_1 symmetry, using pre-c1-constructed BasisSet basis

ci_nat_orbs(self: psi4.core.CIWavefunction) → None

docstring

cleanup_ci(self: psi4.core.CIWavefunction) → None

docstring

cleanup_dpd(self: psi4.core.CIWavefunction) → None

docstring

compute_energy(self: psi4.core.Wavefunction) → float

Computes the energy of the Wavefunction.

compute_gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Computes the gradient of the Wavefunction

compute_hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix

Computes the Hessian of the Wavefunction.

compute_state_transfer(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: int, arg2: psi4.core.Matrix, arg3: psi::detci::CIvect) → None

docstring

deep_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

Deep copies the internal data.

del_array_variable(self: psi4.core.Wavefunction, arg0: str) → int

Removes the requested (case-insensitive) Matrix QC variable.

del_scalar_variable(self: psi4.core.Wavefunction, arg0: str) → int

Removes the requested (case-insensitive) double QC variable.

del_variable(key)
density_fitted(self: psi4.core.Wavefunction) → bool

Returns whether this wavefunction was obtained using density fitting or not.

diag_h(self: psi4.core.CIWavefunction, arg0: float, arg1: float) → int

docstring

doccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of doubly occupied orbitals per irrep.

efzc(self: psi4.core.Wavefunction) → float

Returns the frozen-core energy

energy(self: psi4.core.Wavefunction) → float

Returns the Wavefunction’s energy.

epsilon_a(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the Alpha Eigenvalues.

epsilon_a_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector

Returns the requested Alpha Eigenvalues subset.

epsilon_b(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the Beta Eigenvalues.

epsilon_b_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector

Returns the requested Beta Eigenvalues subset.

esp_at_nuclei(self: psi4.core.Wavefunction) → psi4.core.Vector

returns electrostatic potentials at nuclei

force_doccpi(self: psi4.core.Wavefunction, arg0: psi4.core.Dimension) → None

Specialized expert use only. Sets the number of doubly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

force_soccpi(self: psi4.core.Wavefunction, arg0: psi4.core.Dimension) → None

Specialized expert use only. Sets the number of singly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

form_opdm(self: psi4.core.CIWavefunction) → None

docstring

form_tpdm(self: psi4.core.CIWavefunction) → None

docstring

frequencies()
static from_file(wfn_data)

Summary

Parameters:wfn_data (str or dict) – If a str reads a Wavefunction from a disk otherwise, assumes the data is passed in.
Returns:A deserialized Wavefunction object
Return type:Wavefunction
frzcpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of frozen core orbitals per irrep.

frzvpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of frozen virtual orbitals per irrep.

get_array(key)
get_basisset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.BasisSet

Returns the requested auxiliary basis.

get_dimension(self: psi4.core.CIWavefunction, arg0: str) → psi4.core.Dimension

docstring

get_dipole_field_strength(self: psi4.core.Wavefunction) → List[float[3]]

Returns a vector of length 3, containing the x, y, and z dipole field strengths.

get_opdm(self: psi4.core.CIWavefunction, arg0: int, arg1: int, arg2: str, arg3: bool) → psi4.core.Matrix

docstring

get_orbitals(self: psi4.core.CIWavefunction, arg0: str) → psi4.core.Matrix

docstring

get_print(self: psi4.core.Wavefunction) → int

Get the print level of the Wavefunction.

get_scratch_filename(filenumber)

Given a wavefunction and a scratch file number, canonicalizes the name so that files can be consistently written and read

get_tpdm(self: psi4.core.CIWavefunction, arg0: str, arg1: bool) → psi4.core.Matrix

docstring

get_variable(key)
gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunction’s gradient.

hamiltonian(self: psi4.core.CIWavefunction, arg0: int) → psi4.core.Matrix

docstring

has_array_variable(self: psi4.core.Wavefunction, arg0: str) → bool

Is the Matrix QC variable (case-insensitive) set?

has_scalar_variable(self: psi4.core.Wavefunction, arg0: str) → bool

Is the double QC variable (case-insensitive) set?

has_variable(key)
hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunction’s Hessian.

legacy_frequencies()
mcscf_object(self: psi4.core.CIWavefunction) → psi4.core.SOMCSCF

docstring

mo_extents(self: psi4.core.Wavefunction) → List[psi4.core.Vector]

returns the wavefunction’s electronic orbital extents.

molecule(self: psi4.core.Wavefunction) → psi4.core.Molecule

Returns the Wavefunction’s molecule.

nalpha(self: psi4.core.Wavefunction) → int

Number of Alpha electrons.

nalphapi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of alpha orbitals per irrep.

name(self: psi4.core.Wavefunction) → str

The level of theory this wavefunction corresponds to.

nbeta(self: psi4.core.Wavefunction) → int

Number of Beta electrons.

nbetapi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of beta orbitals per irrep.

ndet(self: psi4.core.CIWavefunction) → int

docstring

new_civector(self: psi4.core.CIWavefunction, arg0: int, arg1: int, arg2: bool, arg3: bool) → psi::detci::CIvect

docstring

nfrzc(self: psi4.core.Wavefunction) → int

Number of frozen core electrons.

nirrep(self: psi4.core.Wavefunction) → int

Number of irreps in the system.

nmo(self: psi4.core.Wavefunction) → int

Number of molecule orbitals.

nmopi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of molecular orbitals per irrep.

no_occupations(self: psi4.core.Wavefunction) → List[List[Tuple[float, int, int]]]

returns the natural orbital occupations on the wavefunction.

nso(self: psi4.core.Wavefunction) → int

Number of symmetry orbitals.

nsopi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of symmetry orbitals per irrep.

opdm(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: psi::detci::CIvect, arg2: int, arg3: int) → List[psi4.core.Matrix]

docstring

pitzer_to_ci_order_onel(self: psi4.core.CIWavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Vector) → None

docstring

pitzer_to_ci_order_twoel(self: psi4.core.CIWavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Vector) → None

docstring

print_vector(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: int) → None

docstring

reference_wavefunction(self: psi4.core.Wavefunction) → psi4.core.Wavefunction

Returns the reference wavefunction.

rotate_mcscf_integrals(self: psi4.core.CIWavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Vector, arg2: psi4.core.Vector) → None

docstring

same_a_b_dens(self: psi4.core.Wavefunction) → bool

Returns true if the alpha and beta densities are the same.

same_a_b_orbs(self: psi4.core.Wavefunction) → bool

Returns true if the alpha and beta orbitals are the same.

scalar_variable(self: psi4.core.Wavefunction, arg0: str) → float

Returns the requested (case-insensitive) double QC variable.

scalar_variables(self: psi4.core.Wavefunction) → Dict[str, float]

Returns the dictionary of all double QC variables.

semicanonical_orbs(self: psi4.core.CIWavefunction) → None

docstring

set_array(key, val)
set_array_variable(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.Matrix) → None

Sets the requested (case-insensitive) Matrix QC variable. Syncs with Wavefunction.gradient_ or hessian_ if CURRENT GRADIENT or HESSIAN.

set_basisset(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.BasisSet) → None

Sets the requested auxiliary basis.

set_ci_guess(self: psi4.core.CIWavefunction, arg0: str) → None

docstring

set_energy(self: psi4.core.Wavefunction, arg0: float) → None

Sets the Wavefunction’s energy. Syncs with Wavefunction’s QC variable CURRENT ENERGY.

set_external_potential(self: psi4.core.Wavefunction, arg0: psi4.core.ExternalPotential) → None

Sets the requested external potential.

set_frequencies(val)
set_gradient(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None

Sets the Wavefunction’s gradient. Syncs with Wavefunction’s QC variable CURRENT GRADIENT.

set_hessian(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None

Sets the Wavefunction’s Hessian. Syncs with Wavefunction’s QC variable CURRENT HESSIAN.

set_legacy_frequencies(self: psi4.core.Wavefunction, arg0: psi4.core.Vector) → None

Sets the frequencies of the Hessian.

set_name(self: psi4.core.Wavefunction, arg0: str) → None

Sets the level of theory this wavefunction corresponds to.

set_orbitals(self: psi4.core.CIWavefunction, arg0: str, arg1: psi4.core.Matrix) → None

docstring

set_print(self: psi4.core.Wavefunction, arg0: int) → None

Sets the print level of the Wavefunction.

set_reference_wavefunction(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

docstring

set_scalar_variable(self: psi4.core.Wavefunction, arg0: str, arg1: float) → None

Sets the requested (case-insensitive) double QC variable. Syncs with Wavefunction.energy_ if CURRENT ENERGY.

set_variable(key, val)
shallow_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

Copies the pointers to the internal data.

sigma(*args, **kwargs)

Overloaded function.

  1. sigma(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: psi::detci::CIvect, arg2: int, arg3: int) -> None

docstring

  1. sigma(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: psi::detci::CIvect, arg2: int, arg3: int, arg4: psi4.core.Vector, arg5: psi4.core.Vector) -> None

docstring

sobasisset(self: psi4.core.Wavefunction) → psi4.core.SOBasisSet

Returns the symmetry orbitals basis.

soccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of singly occupied orbitals per irrep.

to_file(filename=None)

Converts a Wavefunction object to a base class

Parameters:
  • wfn (Wavefunction) – A Wavefunction or inherited class
  • filename (None, optional) – An optional filename to write the data to
Returns:

A dictionary and NumPy representation of the Wavefunction.

Return type:

dict

tpdm(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: psi::detci::CIvect, arg2: int, arg3: int) → List[psi4.core.Matrix]

docstring

transform_ci_integrals(self: psi4.core.CIWavefunction) → None

docstring

transform_mcscf_integrals(self: psi4.core.CIWavefunction, arg0: bool) → None

docstring

variable(key)
variables()
class psi4.core.CUHF

Bases: psi4.core.HF

docstring

Ca(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Orbitals.

Ca_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix

Returns the requested Alpha Orbital subset.

Cb(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Orbitals.

Cb_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix

Returns the requested Beta Orbital subset.

Da(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Density Matrix.

Da_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the requested Alpha Density subset.

Db(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Density Matrix.

Db_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the requested Beta Density subset.

Fa(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Fock Matrix.

Fa_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the Alpha Fock Matrix in the requested basis (AO,SO).

Fb(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Fock Matrix.

Fb_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the Beta Fock Matrix in the requested basis (AO,SO).

H(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the ‘Core’ Matrix (Potential + Kinetic) Integrals.

MOM_excited_

Are we to do excited-state MOM?

MOM_performed_

MOM performed current iteration?

PCM_enabled(self: psi4.core.Wavefunction) → bool

Whether running a PCM calculation

S(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the One-electron Overlap Matrix.

V_potential(self: psi4.core.HF) → psi4.core.VBase

Returns the internal DFT V object.

Va(self: psi4.core.HF) → psi4.core.Matrix

Returns the Alpha Kohn-Sham Potential Matrix.

Vb(self: psi4.core.HF) → psi4.core.Matrix

Returns the Beta Kohn-Sham Potential Matrix.

X(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Lagrangian Matrix.

alpha_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace

docstring

aotoso(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Atomic Orbital to Symmetry Orbital transformer.

array_variable(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns copy of the requested (case-insensitive) Matrix QC variable.

array_variables(self: psi4.core.Wavefunction) → Dict[str, psi4.core.Matrix]

Returns the dictionary of all Matrix QC variables.

arrays()
atomic_point_charges(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the set atomic point charges.

attempt_number_

Current macroiteration (1-indexed) for stability analysis

basis_projection(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Dimension, arg2: psi4.core.BasisSet, arg3: psi4.core.BasisSet) → psi4.core.Matrix

Projects a orbital matrix from one basis to another.

basisset(self: psi4.core.Wavefunction) → psi4.core.BasisSet

Returns the current orbital basis.

beta_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace

docstring

static build(mol, basis=None)
c1_deep_copy(self: psi4.core.CUHF, basis: psi4.core.BasisSet) → psi4.core.CUHF

Returns a new wavefunction with internal data converted to C_1 symmetry, using pre-c1-constructed BasisSet basis

check_phases(self: psi4.core.HF) → None

docstring

clear_external_potentials(self: psi4.core.HF) → None

Clear private external_potentials list

compute_E(self: psi4.core.HF) → float

docstring

compute_energy()

Base class Wavefunction requires this function. Here it is simply a wrapper around initialize(), iterations(), finalize_energy(). It returns the SCF energy computed by finalize_energy().

compute_gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Computes the gradient of the Wavefunction

compute_hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix

Computes the Hessian of the Wavefunction.

compute_initial_E(self: psi4.core.HF) → float

docstring

compute_orbital_gradient(self: psi4.core.HF, arg0: bool, arg1: int) → float

docstring

compute_spin_contamination(self: psi4.core.HF) → None

docstring

cphf_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix]) → List[psi4.core.Matrix]

CPHF Hessian-vector prodcuts (4 * J - K - K.T).

cphf_converged(self: psi4.core.HF) → bool

Adds occupied guess alpha orbitals.

cphf_solve(self: psi4.core.HF, x_vec: List[psi4.core.Matrix], conv_tol: float, max_iter: int, print_lvl: int=2) → List[psi4.core.Matrix]

Solves the CPHF equations for a given set of x vectors.

damping_update(self: psi4.core.HF, arg0: float) → None

docstring

deep_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

Deep copies the internal data.

del_array_variable(self: psi4.core.Wavefunction, arg0: str) → int

Removes the requested (case-insensitive) Matrix QC variable.

del_scalar_variable(self: psi4.core.Wavefunction, arg0: str) → int

Removes the requested (case-insensitive) double QC variable.

del_variable(key)
density_fitted(self: psi4.core.Wavefunction) → bool

Returns whether this wavefunction was obtained using density fitting or not.

diis(self: psi4.core.HF) → bool

docstring

diis_enabled_

docstring

diis_manager(self: psi4.core.HF) → psi4.core.DIISManager

docstring

diis_start_

docstring

doccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of doubly occupied orbitals per irrep.

efzc(self: psi4.core.Wavefunction) → float

Returns the frozen-core energy

energy(self: psi4.core.Wavefunction) → float

Returns the Wavefunction’s energy.

epsilon_a(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the Alpha Eigenvalues.

epsilon_a_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector

Returns the requested Alpha Eigenvalues subset.

epsilon_b(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the Beta Eigenvalues.

epsilon_b_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector

Returns the requested Beta Eigenvalues subset.

esp_at_nuclei(self: psi4.core.Wavefunction) → psi4.core.Vector

returns electrostatic potentials at nuclei

finalize(self: psi4.core.HF) → None

Cleans up the the Wavefunction’s temporary data.

finalize_energy()

Performs stability analysis and calls back SCF with new guess if needed, Returns the SCF energy. This function should be called once orbitals are ready for energy/property computations, usually after iterations() is called.

find_occupation(self: psi4.core.HF) → None

docstring

force_doccpi(self: psi4.core.Wavefunction, arg0: psi4.core.Dimension) → None

Specialized expert use only. Sets the number of doubly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

force_soccpi(self: psi4.core.Wavefunction, arg0: psi4.core.Dimension) → None

Specialized expert use only. Sets the number of singly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

form_C(self: psi4.core.HF) → None

Forms the Orbital Matrices from the current Fock Matrices.

form_D(self: psi4.core.HF) → None

Forms the Density Matrices from the current Orbitals Matrices

form_F(self: psi4.core.HF) → None

Forms the F matrix.

form_G(self: psi4.core.HF) → None

Forms the G matrix.

form_H(self: psi4.core.HF) → None

Forms the core Hamiltonian

form_Shalf(self: psi4.core.HF) → None

Forms the S^1/2 matrix

form_V(self: psi4.core.HF) → None

Form the Kohn-Sham Potential Matrices from the current Density Matrices

form_initial_C(self: psi4.core.HF) → None

Forms the initial Orbital Matrices from the current Fock Matrices.

form_initial_F(self: psi4.core.HF) → None

Forms the initial F matrix.

frac_performed_

Frac performed current iteration?

frac_renormalize(self: psi4.core.HF) → None

docstring

frequencies()
static from_file(wfn_data)

Summary

Parameters:wfn_data (str or dict) – If a str reads a Wavefunction from a disk otherwise, assumes the data is passed in.
Returns:A deserialized Wavefunction object
Return type:Wavefunction
frzcpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of frozen core orbitals per irrep.

frzvpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of frozen virtual orbitals per irrep.

functional(self: psi4.core.HF) → psi4.core.SuperFunctional

Returns the internal DFT Superfunctional.

get_array(key)
get_basisset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.BasisSet

Returns the requested auxiliary basis.

get_dipole_field_strength(self: psi4.core.Wavefunction) → List[float[3]]

Returns a vector of length 3, containing the x, y, and z dipole field strengths.

get_energies(self: psi4.core.HF, arg0: str) → float

docstring

get_print(self: psi4.core.Wavefunction) → int

Get the print level of the Wavefunction.

get_scratch_filename(filenumber)

Given a wavefunction and a scratch file number, canonicalizes the name so that files can be consistently written and read

get_variable(key)
gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunction’s gradient.

guess(self: psi4.core.HF) → None

Forms the guess (guarantees C, D, and E)

guess_Ca(self: psi4.core.HF, arg0: psi4.core.Matrix) → None

Sets the guess Alpha Orbital Matrix

guess_Cb(self: psi4.core.HF, arg0: psi4.core.Matrix) → None

Sets the guess Beta Orbital Matrix

has_array_variable(self: psi4.core.Wavefunction, arg0: str) → bool

Is the Matrix QC variable (case-insensitive) set?

has_scalar_variable(self: psi4.core.Wavefunction, arg0: str) → bool

Is the double QC variable (case-insensitive) set?

has_variable(key)
hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunction’s Hessian.

initialize()

Specialized initialization, compute integrals and does everything to prepare for iterations

initialize_gtfock_jk(self: psi4.core.HF) → None

Sets up a GTFock JK object

initialize_jk(memory, jk=None)
initialized_diis_manager_

docstring

iteration_

docstring

iterations(e_conv=None, d_conv=None)
jk(self: psi4.core.HF) → psi4.core.JK

Returns the internal JK object.

legacy_frequencies()
mo_extents(self: psi4.core.Wavefunction) → List[psi4.core.Vector]

returns the wavefunction’s electronic orbital extents.

molecule(self: psi4.core.Wavefunction) → psi4.core.Molecule

Returns the Wavefunction’s molecule.

nalpha(self: psi4.core.Wavefunction) → int

Number of Alpha electrons.

nalphapi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of alpha orbitals per irrep.

name(self: psi4.core.Wavefunction) → str

The level of theory this wavefunction corresponds to.

nbeta(self: psi4.core.Wavefunction) → int

Number of Beta electrons.

nbetapi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of beta orbitals per irrep.

nfrzc(self: psi4.core.Wavefunction) → int

Number of frozen core electrons.

nirrep(self: psi4.core.Wavefunction) → int

Number of irreps in the system.

nmo(self: psi4.core.Wavefunction) → int

Number of molecule orbitals.

nmopi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of molecular orbitals per irrep.

no_occupations(self: psi4.core.Wavefunction) → List[List[Tuple[float, int, int]]]

returns the natural orbital occupations on the wavefunction.

nso(self: psi4.core.Wavefunction) → int

Number of symmetry orbitals.

nsopi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of symmetry orbitals per irrep.

occupation_a(self: psi4.core.HF) → psi4.core.Vector

Returns the Alpha occupation numbers.

occupation_b(self: psi4.core.HF) → psi4.core.Vector

Returns the Beta occupation numbers.

onel_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix]) → List[psi4.core.Matrix]

One-electron Hessian-vector products.

print_energies()
print_header(self: psi4.core.HF) → None

docstring

print_orbitals(self: psi4.core.HF) → None

docstring

print_preiterations()
push_back_external_potential(self: psi4.core.HF, V: psi4.core.Matrix) → None

Add an external potential to the private external_potentials list

reference_wavefunction(self: psi4.core.Wavefunction) → psi4.core.Wavefunction

Returns the reference wavefunction.

reset_occ_

Do reset the occupation after the guess to the inital occupation.

reset_occupation(self: psi4.core.HF) → None

docstring

rotate_orbitals(self: psi4.core.HF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → None

docstring

sad_

Do assume a non-idempotent density matrix and no orbitals after the guess.

same_a_b_dens(self: psi4.core.Wavefunction) → bool

Returns true if the alpha and beta densities are the same.

same_a_b_orbs(self: psi4.core.Wavefunction) → bool

Returns true if the alpha and beta orbitals are the same.

save_density_and_energy(self: psi4.core.HF) → None

docstring

scalar_variable(self: psi4.core.Wavefunction, arg0: str) → float

Returns the requested (case-insensitive) double QC variable.

scalar_variables(self: psi4.core.Wavefunction) → Dict[str, float]

Returns the dictionary of all double QC variables.

semicanonicalize(self: psi4.core.HF) → None

Semicanonicalizes the orbitals for ROHF.

set_array(key, val)
set_array_variable(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.Matrix) → None

Sets the requested (case-insensitive) Matrix QC variable. Syncs with Wavefunction.gradient_ or hessian_ if CURRENT GRADIENT or HESSIAN.

set_basisset(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.BasisSet) → None

Sets the requested auxiliary basis.

set_energies(self: psi4.core.HF, arg0: str, arg1: float) → None

docstring

set_energy(self: psi4.core.Wavefunction, arg0: float) → None

Sets the Wavefunction’s energy. Syncs with Wavefunction’s QC variable CURRENT ENERGY.

set_external_potential(self: psi4.core.Wavefunction, arg0: psi4.core.ExternalPotential) → None

Sets the requested external potential.

set_frequencies(val)
set_gradient(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None

Sets the Wavefunction’s gradient. Syncs with Wavefunction’s QC variable CURRENT GRADIENT.

set_hessian(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None

Sets the Wavefunction’s Hessian. Syncs with Wavefunction’s QC variable CURRENT HESSIAN.

set_jk(self: psi4.core.HF, arg0: psi4.core.JK) → None

Sets the internal JK object !expert.

set_legacy_frequencies(self: psi4.core.Wavefunction, arg0: psi4.core.Vector) → None

Sets the frequencies of the Hessian.

set_name(self: psi4.core.Wavefunction, arg0: str) → None

Sets the level of theory this wavefunction corresponds to.

set_print(self: psi4.core.Wavefunction, arg0: int) → None

Sets the print level of the Wavefunction.

set_reference_wavefunction(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

docstring

set_sad_basissets(self: psi4.core.HF, arg0: List[psi4.core.BasisSet]) → None

Sets the Superposition of Atomic Densities basisset.

set_sad_fitting_basissets(self: psi4.core.HF, arg0: List[psi4.core.BasisSet]) → None

Sets the Superposition of Atomic Densities density-fitted basisset.

set_scalar_variable(self: psi4.core.Wavefunction, arg0: str, arg1: float) → None

Sets the requested (case-insensitive) double QC variable. Syncs with Wavefunction.energy_ if CURRENT ENERGY.

set_variable(key, val)
shallow_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

Copies the pointers to the internal data.

sobasisset(self: psi4.core.Wavefunction) → psi4.core.SOBasisSet

Returns the symmetry orbitals basis.

soccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of singly occupied orbitals per irrep.

soscf_update(self: psi4.core.HF, arg0: float, arg1: int, arg2: int, arg3: int) → int

Computes a second-order SCF update.

stability_analysis(self: psi4.core.HF) → bool

Assess wfn stability and correct if requested

to_file(filename=None)

Converts a Wavefunction object to a base class

Parameters:
  • wfn (Wavefunction) – A Wavefunction or inherited class
  • filename (None, optional) – An optional filename to write the data to
Returns:

A dictionary and NumPy representation of the Wavefunction.

Return type:

dict

twoel_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix], arg1: bool, arg2: str) → List[psi4.core.Matrix]

Two-electron Hessian-vector products

variable(key)
variables()
class psi4.core.CdSalc

Bases: pybind11_builtins.pybind11_object

Cartesian displacement SALC

irrep(self: psi4.core.CdSalc) → str

Return the irrep bit representation

irrep_index(self: psi4.core.CdSalc) → int

Return the irrep index

print_out(self: psi4.core.CdSalc) → None

Print the irrep index and the coordinates of the SALC of Cartesian displacements. Irrep index is 0-indexed and Cotton ordered.

class psi4.core.CdSalcList

Bases: pybind11_builtins.pybind11_object

Class for generating symmetry adapted linear combinations of Cartesian displacements

create_matrices(self: psi4.core.CdSalcList, basename: str, factory: psi4.core.MatrixFactory) → List[psi4.core.Matrix]

Return a vector of matrices with the SALC symmetries. Dimensions determined by factory.

matrix(self: psi4.core.CdSalcList) → psi4.core.Matrix

Return the matrix that transforms Cartesian displacements to SALCs

matrix_irrep(self: psi4.core.CdSalcList, h: int) → psi4.core.Matrix

Return the matrix that transforms Cartesian displacements to SALCs of irrep h

ncd(self: psi4.core.CdSalcList) → int

Return the number of cartesian displacements SALCs

nirrep(self: psi4.core.CdSalcList) → int

Return the number of irreps

print_out(self: psi4.core.CdSalcList) → None

Print the SALCs to the output file

salc_name(self: psi4.core.CdSalcList, i: int) → str

Return the name of SALC #i.

class psi4.core.CharacterTable

Bases: pybind11_builtins.pybind11_object

Contains the character table of the point group

gamma(self: psi4.core.CharacterTable, arg0: int) → psi::IrreducibleRepresentation

Returns the irrep with the given index in the character table

order(self: psi4.core.CharacterTable) → int

Return the order of the point group

symm_operation(self: psi4.core.CharacterTable, arg0: int) → psi4.core.SymmetryOperation

Return the i’th symmetry operation. 0-indexed.

class psi4.core.CorrelationFactor

Bases: pybind11_builtins.pybind11_object

docstring

set_params(self: psi4.core.CorrelationFactor, coeff: psi4.core.Vector, exponent: psi4.core.Vector) → None

Set coefficient and exponent

class psi4.core.CorrelationTable

Bases: pybind11_builtins.pybind11_object

Provides a correlation table between two point groups

degen(self: psi4.core.CorrelationTable, arg0: int) → int

Returns the degenercy of the irrep

group(*args, **kwargs)

Overloaded function.

  1. group(self: psi4.core.CorrelationTable) -> psi4.core.PointGroup

Returns higher order point group

  1. group(self: psi4.core.CorrelationTable, arg0: int, arg1: int) -> int

Returns the higher order point group

n(self: psi4.core.CorrelationTable) → int

Returns the number of irreps in high order group

ngamma(self: psi4.core.CorrelationTable, arg0: int) → int

Returns the number of irreps in the low order group that an irrep from the high order group can be reduced to.

subdegen(self: psi4.core.CorrelationTable, arg0: int) → int

Returns the degeneracy of the subgroup irrep

subgroup(self: psi4.core.CorrelationTable) → psi4.core.PointGroup

Returns lower order pointgroup

subn(self: psi4.core.CorrelationTable) → int

Returns number of irreps in subgroup

class psi4.core.CubeProperties

Bases: pybind11_builtins.pybind11_object

docstring

basisset(self: psi4.core.CubeProperties) → psi::BasisSet

Returns orbital/primary basis set associated with cubeprop.

compute_properties()

Filesystem wrapper for CubeProperties::raw_compute_properties.

raw_compute_properties(self: psi4.core.CubeProperties) → None

Compute all relevant properties from options object specifications

psi4.core.DASUM(arg0: int, arg1: int, arg2: psi::Vector, arg3: int) → float

docstring

psi4.core.DAXPY(arg0: int, arg1: int, arg2: float, arg3: psi::Vector, arg4: int, arg5: psi::Vector, arg6: int) → None

docstring

psi4.core.DCOPY(arg0: int, arg1: int, arg2: psi::Vector, arg3: int, arg4: psi::Vector, arg5: int) → None

docstring

psi4.core.DDOT(arg0: int, arg1: int, arg2: psi::Vector, arg3: int, arg4: psi::Vector, arg5: int) → float

docstring

class psi4.core.DFEP2Wavefunction

Bases: psi4.core.Wavefunction

A density-fitted second-order Electron Propagator Wavefunction.

Ca(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Orbitals.

Ca_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix

Returns the requested Alpha Orbital subset.

Cb(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Orbitals.

Cb_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix

Returns the requested Beta Orbital subset.

Da(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Density Matrix.

Da_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the requested Alpha Density subset.

Db(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Density Matrix.

Db_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the requested Beta Density subset.

Fa(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Fock Matrix.

Fa_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the Alpha Fock Matrix in the requested basis (AO,SO).

Fb(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Fock Matrix.

Fb_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the Beta Fock Matrix in the requested basis (AO,SO).

H(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the ‘Core’ Matrix (Potential + Kinetic) Integrals.

PCM_enabled(self: psi4.core.Wavefunction) → bool

Whether running a PCM calculation

S(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the One-electron Overlap Matrix.

X(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Lagrangian Matrix.

alpha_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace

docstring

aotoso(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Atomic Orbital to Symmetry Orbital transformer.

array_variable(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns copy of the requested (case-insensitive) Matrix QC variable.

array_variables(self: psi4.core.Wavefunction) → Dict[str, psi4.core.Matrix]

Returns the dictionary of all Matrix QC variables.

arrays()
atomic_point_charges(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the set atomic point charges.

basis_projection(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Dimension, arg2: psi4.core.BasisSet, arg3: psi4.core.BasisSet) → psi4.core.Matrix

Projects a orbital matrix from one basis to another.

basisset(self: psi4.core.Wavefunction) → psi4.core.BasisSet

Returns the current orbital basis.

beta_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace

docstring

static build(mol, basis=None)
c1_deep_copy(self: psi4.core.Wavefunction, basis: psi4.core.BasisSet) → psi4.core.Wavefunction

Returns a new wavefunction with internal data converted to C_1 symmetry, using pre-c1-constructed BasisSet basis

compute(self: psi4.core.DFEP2Wavefunction, arg0: List[List[int]]) → List[List[Tuple[float, float]]]

Computes the density-fitted EP2 energy for the input orbitals

compute_energy(self: psi4.core.Wavefunction) → float

Computes the energy of the Wavefunction.

compute_gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Computes the gradient of the Wavefunction

compute_hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix

Computes the Hessian of the Wavefunction.

deep_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

Deep copies the internal data.

del_array_variable(self: psi4.core.Wavefunction, arg0: str) → int

Removes the requested (case-insensitive) Matrix QC variable.

del_scalar_variable(self: psi4.core.Wavefunction, arg0: str) → int

Removes the requested (case-insensitive) double QC variable.

del_variable(key)
density_fitted(self: psi4.core.Wavefunction) → bool

Returns whether this wavefunction was obtained using density fitting or not.

doccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of doubly occupied orbitals per irrep.

efzc(self: psi4.core.Wavefunction) → float

Returns the frozen-core energy

energy(self: psi4.core.Wavefunction) → float

Returns the Wavefunction’s energy.

epsilon_a(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the Alpha Eigenvalues.

epsilon_a_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector

Returns the requested Alpha Eigenvalues subset.

epsilon_b(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the Beta Eigenvalues.

epsilon_b_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector

Returns the requested Beta Eigenvalues subset.

esp_at_nuclei(self: psi4.core.Wavefunction) → psi4.core.Vector

returns electrostatic potentials at nuclei

force_doccpi(self: psi4.core.Wavefunction, arg0: psi4.core.Dimension) → None

Specialized expert use only. Sets the number of doubly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

force_soccpi(self: psi4.core.Wavefunction, arg0: psi4.core.Dimension) → None

Specialized expert use only. Sets the number of singly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

frequencies()
static from_file(wfn_data)

Summary

Parameters:wfn_data (str or dict) – If a str reads a Wavefunction from a disk otherwise, assumes the data is passed in.
Returns:A deserialized Wavefunction object
Return type:Wavefunction
frzcpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of frozen core orbitals per irrep.

frzvpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of frozen virtual orbitals per irrep.

get_array(key)
get_basisset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.BasisSet

Returns the requested auxiliary basis.

get_dipole_field_strength(self: psi4.core.Wavefunction) → List[float[3]]

Returns a vector of length 3, containing the x, y, and z dipole field strengths.

get_print(self: psi4.core.Wavefunction) → int

Get the print level of the Wavefunction.

get_scratch_filename(filenumber)

Given a wavefunction and a scratch file number, canonicalizes the name so that files can be consistently written and read

get_variable(key)
gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunction’s gradient.

has_array_variable(self: psi4.core.Wavefunction, arg0: str) → bool

Is the Matrix QC variable (case-insensitive) set?

has_scalar_variable(self: psi4.core.Wavefunction, arg0: str) → bool

Is the double QC variable (case-insensitive) set?

has_variable(key)
hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunction’s Hessian.

legacy_frequencies()
mo_extents(self: psi4.core.Wavefunction) → List[psi4.core.Vector]

returns the wavefunction’s electronic orbital extents.

molecule(self: psi4.core.Wavefunction) → psi4.core.Molecule

Returns the Wavefunction’s molecule.

nalpha(self: psi4.core.Wavefunction) → int

Number of Alpha electrons.

nalphapi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of alpha orbitals per irrep.

name(self: psi4.core.Wavefunction) → str

The level of theory this wavefunction corresponds to.

nbeta(self: psi4.core.Wavefunction) → int

Number of Beta electrons.

nbetapi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of beta orbitals per irrep.

nfrzc(self: psi4.core.Wavefunction) → int

Number of frozen core electrons.

nirrep(self: psi4.core.Wavefunction) → int

Number of irreps in the system.

nmo(self: psi4.core.Wavefunction) → int

Number of molecule orbitals.

nmopi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of molecular orbitals per irrep.

no_occupations(self: psi4.core.Wavefunction) → List[List[Tuple[float, int, int]]]

returns the natural orbital occupations on the wavefunction.

nso(self: psi4.core.Wavefunction) → int

Number of symmetry orbitals.

nsopi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of symmetry orbitals per irrep.

reference_wavefunction(self: psi4.core.Wavefunction) → psi4.core.Wavefunction

Returns the reference wavefunction.

same_a_b_dens(self: psi4.core.Wavefunction) → bool

Returns true if the alpha and beta densities are the same.

same_a_b_orbs(self: psi4.core.Wavefunction) → bool

Returns true if the alpha and beta orbitals are the same.

scalar_variable(self: psi4.core.Wavefunction, arg0: str) → float

Returns the requested (case-insensitive) double QC variable.

scalar_variables(self: psi4.core.Wavefunction) → Dict[str, float]

Returns the dictionary of all double QC variables.

set_array(key, val)
set_array_variable(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.Matrix) → None

Sets the requested (case-insensitive) Matrix QC variable. Syncs with Wavefunction.gradient_ or hessian_ if CURRENT GRADIENT or HESSIAN.

set_basisset(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.BasisSet) → None

Sets the requested auxiliary basis.

set_energy(self: psi4.core.Wavefunction, arg0: float) → None

Sets the Wavefunction’s energy. Syncs with Wavefunction’s QC variable CURRENT ENERGY.

set_external_potential(self: psi4.core.Wavefunction, arg0: psi4.core.ExternalPotential) → None

Sets the requested external potential.

set_frequencies(val)
set_gradient(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None

Sets the Wavefunction’s gradient. Syncs with Wavefunction’s QC variable CURRENT GRADIENT.

set_hessian(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None

Sets the Wavefunction’s Hessian. Syncs with Wavefunction’s QC variable CURRENT HESSIAN.

set_legacy_frequencies(self: psi4.core.Wavefunction, arg0: psi4.core.Vector) → None

Sets the frequencies of the Hessian.

set_name(self: psi4.core.Wavefunction, arg0: str) → None

Sets the level of theory this wavefunction corresponds to.

set_print(self: psi4.core.Wavefunction, arg0: int) → None

Sets the print level of the Wavefunction.

set_reference_wavefunction(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

docstring

set_scalar_variable(self: psi4.core.Wavefunction, arg0: str, arg1: float) → None

Sets the requested (case-insensitive) double QC variable. Syncs with Wavefunction.energy_ if CURRENT ENERGY.

set_variable(key, val)
shallow_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

Copies the pointers to the internal data.

sobasisset(self: psi4.core.Wavefunction) → psi4.core.SOBasisSet

Returns the symmetry orbitals basis.

soccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of singly occupied orbitals per irrep.

to_file(filename=None)

Converts a Wavefunction object to a base class

Parameters:
  • wfn (Wavefunction) – A Wavefunction or inherited class
  • filename (None, optional) – An optional filename to write the data to
Returns:

A dictionary and NumPy representation of the Wavefunction.

Return type:

dict

variable(key)
variables()
class psi4.core.DFHelper

Bases: pybind11_builtins.pybind11_object

docstring

add_space(self: psi4.core.DFHelper, arg0: str, arg1: psi4.core.Matrix) → None
add_transformation(self: psi4.core.DFHelper, name: str, key1: str, key2: str, order: str='Qpq') → None
clear_all(self: psi4.core.DFHelper) → None
clear_spaces(self: psi4.core.DFHelper) → None
get_AO_core(self: psi4.core.DFHelper) → bool
get_AO_size(self: psi4.core.DFHelper) → int
get_MO_core(self: psi4.core.DFHelper) → bool
get_memory(self: psi4.core.DFHelper) → int
get_method(self: psi4.core.DFHelper) → str
get_schwarz_cutoff(self: psi4.core.DFHelper) → float
get_space_size(self: psi4.core.DFHelper, arg0: str) → int
get_tensor(*args, **kwargs)

Overloaded function.

  1. get_tensor(self: psi4.core.DFHelper, arg0: str) -> psi4.core.Matrix
  2. get_tensor(self: psi4.core.DFHelper, arg0: str, arg1: List[int], arg2: List[int], arg3: List[int]) -> psi4.core.Matrix
get_tensor_shape(self: psi4.core.DFHelper, arg0: str) → Tuple[int, int, int]
get_tensor_size(self: psi4.core.DFHelper, arg0: str) → int
hold_met(self: psi4.core.DFHelper, arg0: bool) → None
initialize(self: psi4.core.DFHelper) → None
print_header(self: psi4.core.DFHelper) → None
set_AO_core(self: psi4.core.DFHelper, arg0: bool) → None
set_MO_core(self: psi4.core.DFHelper, arg0: bool) → None
set_memory(self: psi4.core.DFHelper, arg0: int) → None
set_method(self: psi4.core.DFHelper, arg0: str) → None
set_nthreads(self: psi4.core.DFHelper, arg0: int) → None
set_schwarz_cutoff(self: psi4.core.DFHelper, arg0: float) → None
transform(self: psi4.core.DFHelper) → None
transpose(self: psi4.core.DFHelper, arg0: str, arg1: Tuple[int, int, int]) → None
class psi4.core.DFSOMCSCF

Bases: psi4.core.SOMCSCF

docstring

Ck(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → psi4.core.Matrix
H_approx_diag(self: psi4.core.SOMCSCF) → psi4.core.Matrix
approx_solve(self: psi4.core.SOMCSCF) → psi4.core.Matrix
compute_AFock(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix
compute_Hk(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix
compute_Q(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix
compute_Qk(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix) → psi4.core.Matrix
current_AFock(self: psi4.core.SOMCSCF) → psi4.core.Matrix
current_IFock(self: psi4.core.SOMCSCF) → psi4.core.Matrix
current_ci_energy(self: psi4.core.SOMCSCF) → float
current_docc_energy(self: psi4.core.SOMCSCF) → float
current_total_energy(self: psi4.core.SOMCSCF) → float
form_rotation_matrix(self: psi4.core.SOMCSCF, x: psi4.core.Matrix, order: int=2) → psi4.core.Matrix
gradient(self: psi4.core.SOMCSCF) → psi4.core.Matrix
gradient_rms(self: psi4.core.SOMCSCF) → float
rhf_energy(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → float
solve(self: psi4.core.SOMCSCF, arg0: int, arg1: float, arg2: bool) → psi4.core.Matrix
update(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix) → None
zero_redundant(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → None
class psi4.core.DFTGrid

Bases: psi4.core.MolecularGrid

docstring

blocks(self: psi4.core.MolecularGrid) → List[psi4.core.BlockOPoints]

Returns a list of blocks.

build(*args, **kwargs)

Overloaded function.

  1. build(arg0: psi4.core.Molecule, arg1: psi4.core.BasisSet) -> psi4.core.DFTGrid
  2. build(arg0: psi4.core.Molecule, arg1: psi4.core.BasisSet, arg2: Dict[str, int], arg3: Dict[str, str]) -> psi4.core.DFTGrid
collocation_size(self: psi4.core.MolecularGrid) → int

Returns the total collocation size of all blocks.

max_functions(self: psi4.core.MolecularGrid) → int

Returns the maximum number of functions in a block.

max_points(self: psi4.core.MolecularGrid) → int

Returns the maximum number of points in a block.

npoints(self: psi4.core.MolecularGrid) → int

Returns the number of grid points.

orientation(self: psi4.core.MolecularGrid) → psi4.core.Matrix

Returns the orientation of the grid.

print(self: psi4.core.MolecularGrid, arg0: str, arg1: int) → None

Prints grid information.

class psi4.core.DFTensor

Bases: pybind11_builtins.pybind11_object

docstring

Idfmo(self: psi4.core.DFTensor) → psi4.core.Matrix

doctsring

Imo(self: psi4.core.DFTensor) → psi4.core.Matrix

doctsring

Qmo(self: psi4.core.DFTensor) → psi4.core.Matrix

doctsring

Qoo(self: psi4.core.DFTensor) → psi4.core.Matrix

doctsring

Qov(self: psi4.core.DFTensor) → psi4.core.Matrix

doctsring

Qso(self: psi4.core.DFTensor) → psi4.core.Matrix

doctsring

Qvv(self: psi4.core.DFTensor) → psi4.core.Matrix

doctsring

psi4.core.DGBMV(arg0: int, arg1: str, arg2: int, arg3: int, arg4: int, arg5: int, arg6: float, arg7: psi::Matrix, arg8: int, arg9: psi::Vector, arg10: int, arg11: float, arg12: psi::Vector, arg13: int) → None

docstring

psi4.core.DGEEV(arg0: int, arg1: str, arg2: str, arg3: int, arg4: psi::Matrix, arg5: int, arg6: psi::Vector, arg7: psi::Vector, arg8: psi::Matrix, arg9: int, arg10: psi::Matrix, arg11: int, arg12: psi::Vector, arg13: int) → int

docstring

psi4.core.DGEMM(arg0: int, arg1: str, arg2: str, arg3: int, arg4: int, arg5: int, arg6: float, arg7: psi::Matrix, arg8: int, arg9: psi::Matrix, arg10: int, arg11: float, arg12: psi::Matrix, arg13: int) → None

docstring

psi4.core.DGEMV(arg0: int, arg1: str, arg2: int, arg3: int, arg4: float, arg5: psi::Matrix, arg6: int, arg7: psi::Vector, arg8: int, arg9: float, arg10: psi::Vector, arg11: int) → None

docstring

psi4.core.DGER(arg0: int, arg1: int, arg2: int, arg3: float, arg4: psi::Vector, arg5: int, arg6: psi::Vector, arg7: int, arg8: psi::Matrix, arg9: int) → None

docstring

psi4.core.DGETRF(arg0: int, arg1: int, arg2: int, arg3: psi::Matrix, arg4: int, arg5: psi::IntVector) → int

docstring

psi4.core.DGETRI(arg0: int, arg1: int, arg2: psi::Matrix, arg3: int, arg4: psi::IntVector, arg5: psi::Vector, arg6: int) → int

docstring

psi4.core.DGETRS(arg0: int, arg1: str, arg2: int, arg3: int, arg4: psi::Matrix, arg5: int, arg6: psi::IntVector, arg7: psi::Matrix, arg8: int) → int

docstring

class psi4.core.DIISManager

Bases: pybind11_builtins.pybind11_object

docstring

delete_diis_file(self: psi4.core.DIISManager) → None

docstring

reset_subspace(self: psi4.core.DIISManager) → None

docstring

psi4.core.DNRM2(arg0: int, arg1: int, arg2: psi::Vector, arg3: int) → float

docstring

psi4.core.DPOTRF(arg0: int, arg1: str, arg2: int, arg3: psi::Matrix, arg4: int) → int

docstring

psi4.core.DPOTRI(arg0: int, arg1: str, arg2: int, arg3: psi::Matrix, arg4: int) → int

docstring

psi4.core.DPOTRS(arg0: int, arg1: str, arg2: int, arg3: int, arg4: psi::Matrix, arg5: int, arg6: psi::Matrix, arg7: int) → int

docstring

psi4.core.DROT(arg0: int, arg1: int, arg2: psi::Vector, arg3: int, arg4: psi::Vector, arg5: int, arg6: float, arg7: float) → None

docstring

psi4.core.DSBMV(arg0: int, arg1: str, arg2: int, arg3: int, arg4: float, arg5: psi::Matrix, arg6: int, arg7: psi::Vector, arg8: int, arg9: float, arg10: psi::Vector, arg11: int) → None

docstring

psi4.core.DSCAL(arg0: int, arg1: int, arg2: float, arg3: psi::Vector, arg4: int) → None

docstring

psi4.core.DSWAP(arg0: int, arg1: int, arg2: psi::Vector, arg3: int, arg4: psi::Vector, arg5: int) → None

docstring

psi4.core.DSYEV(arg0: int, arg1: str, arg2: str, arg3: int, arg4: psi::Matrix, arg5: int, arg6: psi::Vector, arg7: psi::Vector, arg8: int) → int

docstring

psi4.core.DSYMM(arg0: int, arg1: str, arg2: str, arg3: int, arg4: int, arg5: float, arg6: psi::Matrix, arg7: int, arg8: psi::Matrix, arg9: int, arg10: float, arg11: psi::Matrix, arg12: int) → None

docstring

psi4.core.DSYMV(arg0: int, arg1: str, arg2: int, arg3: float, arg4: psi::Matrix, arg5: int, arg6: psi::Vector, arg7: int, arg8: float, arg9: psi::Vector, arg10: int) → None

docstring

psi4.core.DSYR(arg0: int, arg1: str, arg2: int, arg3: float, arg4: psi::Vector, arg5: int, arg6: psi::Matrix, arg7: int) → None

docstring

psi4.core.DSYR2(arg0: int, arg1: str, arg2: int, arg3: float, arg4: psi::Vector, arg5: int, arg6: psi::Vector, arg7: int, arg8: psi::Matrix, arg9: int) → None

docstring

psi4.core.DSYR2K(arg0: int, arg1: str, arg2: str, arg3: int, arg4: int, arg5: float, arg6: psi::Matrix, arg7: int, arg8: psi::Matrix, arg9: int, arg10: float, arg11: psi::Matrix, arg12: int) → None

docstring

psi4.core.DSYRK(arg0: int, arg1: str, arg2: str, arg3: int, arg4: int, arg5: float, arg6: psi::Matrix, arg7: int, arg8: float, arg9: psi::Matrix, arg10: int) → None

docstring

psi4.core.DSYSV(arg0: int, arg1: str, arg2: int, arg3: int, arg4: psi::Matrix, arg5: int, arg6: psi::IntVector, arg7: psi::Matrix, arg8: int, arg9: psi::Vector, arg10: int) → int

docstring

psi4.core.DTBMV(arg0: int, arg1: str, arg2: str, arg3: str, arg4: int, arg5: int, arg6: psi::Matrix, arg7: int, arg8: psi::Vector, arg9: int) → None

docstring

psi4.core.DTBSV(arg0: int, arg1: str, arg2: str, arg3: str, arg4: int, arg5: int, arg6: psi::Matrix, arg7: int, arg8: psi::Vector, arg9: int) → None

docstring

psi4.core.DTRMM(arg0: int, arg1: str, arg2: str, arg3: str, arg4: str, arg5: int, arg6: int, arg7: float, arg8: psi::Matrix, arg9: int, arg10: psi::Matrix, arg11: int) → None

docstring

psi4.core.DTRMV(arg0: int, arg1: str, arg2: str, arg3: str, arg4: int, arg5: psi::Matrix, arg6: int, arg7: psi::Vector, arg8: int) → None

docstring

psi4.core.DTRSM(arg0: int, arg1: str, arg2: str, arg3: str, arg4: str, arg5: int, arg6: int, arg7: float, arg8: psi::Matrix, arg9: int, arg10: psi::Matrix, arg11: int) → None

docstring

psi4.core.DTRSV(arg0: int, arg1: str, arg2: str, arg3: str, arg4: int, arg5: psi::Matrix, arg6: int, arg7: psi::Vector, arg8: int) → None

docstring

class psi4.core.Deriv

Bases: pybind11_builtins.pybind11_object

Computes gradients of wavefunctions

compute(self: psi4.core.Deriv) → psi4.core.Matrix

Compute the gradient

set_deriv_density_backtransformed(self: psi4.core.Deriv, val: bool=False) → None

Is the deriv_density already backtransformed? Default is False

set_ignore_reference(self: psi4.core.Deriv, val: bool=False) → None

Ignore reference contributions to the gradient? Default is False

set_tpdm_presorted(self: psi4.core.Deriv, val: bool=False) → None

Is the TPDM already presorted? Default is False

class psi4.core.DiagonalizeOrder

Bases: pybind11_builtins.pybind11_object

Defines ordering of eigenvalues after diagonalization

Ascending = DiagonalizeOrder.Ascending
Descending = DiagonalizeOrder.Descending
class psi4.core.Dimension

Bases: pybind11_builtins.pybind11_object

Initializes and defines Dimension Objects

fill(self: psi4.core.Dimension, val: int) → None

Fill all elements with given value

classmethod from_list(dims, name='New Dimension')

Builds a core.Dimension object from a python list or tuple. If a dimension object is passed a copy will be returned.

init(self: psi4.core.Dimension, arg0: int, arg1: str) → None

Re-initializes the dimension object

max(*args, **kwargs)

Overloaded function.

  1. max(self: psi4.core.Dimension) -> int

Gets the maximum value from the dimension object

  1. max(self: psi4.core.Dimension) -> int

Return the maximum element

n(self: psi4.core.Dimension) → int

The order of the dimension

name

The name of the dimension. Used in printing.

print_out(self: psi4.core.Dimension) → None

Print out the dimension object to the output file

sum(*args, **kwargs)

Overloaded function.

  1. sum(self: psi4.core.Dimension) -> int

Gets the sum of the values in the dimension object

  1. sum(self: psi4.core.Dimension) -> int

Return the sum of constituent dimensions

to_tuple()

Converts a core.Dimension object to a tuple.

zero(*args, **kwargs)

Overloaded function.

  1. zero(self: psi4.core.Dimension) -> None

Zeros all values in the dimension object

  1. zero(self: psi4.core.Dimension) -> None

Zero all elements

class psi4.core.DipoleInt

Bases: psi4.core.OneBodyAOInt

Computes dipole integrals

basis

The basis set on center one

basis1

The basis set on center one

basis2

The basis set on center two

compute_shell(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

Compute integrals between basis functions in the given shell pair

origin

The origin about which the one body ints are being computed.

class psi4.core.DiskSOMCSCF

Bases: psi4.core.SOMCSCF

docstring

Ck(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → psi4.core.Matrix
H_approx_diag(self: psi4.core.SOMCSCF) → psi4.core.Matrix
approx_solve(self: psi4.core.SOMCSCF) → psi4.core.Matrix
compute_AFock(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix
compute_Hk(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix
compute_Q(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix
compute_Qk(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix) → psi4.core.Matrix
current_AFock(self: psi4.core.SOMCSCF) → psi4.core.Matrix
current_IFock(self: psi4.core.SOMCSCF) → psi4.core.Matrix
current_ci_energy(self: psi4.core.SOMCSCF) → float
current_docc_energy(self: psi4.core.SOMCSCF) → float
current_total_energy(self: psi4.core.SOMCSCF) → float
form_rotation_matrix(self: psi4.core.SOMCSCF, x: psi4.core.Matrix, order: int=2) → psi4.core.Matrix
gradient(self: psi4.core.SOMCSCF) → psi4.core.Matrix
gradient_rms(self: psi4.core.SOMCSCF) → float
rhf_energy(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → float
solve(self: psi4.core.SOMCSCF, arg0: int, arg1: float, arg2: bool) → psi4.core.Matrix
update(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix) → None
zero_redundant(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → None
class psi4.core.Dispersion

Bases: pybind11_builtins.pybind11_object

docstring

a1(self: psi4.core.Dispersion) → float

docstring

a2(self: psi4.core.Dispersion) → float

docstring

bibtex(self: psi4.core.Dispersion) → str

Get the BibTeX key for the literature reference.

build(type: str, s6: float=0.0, alpha6: float=0.0, sr6: float=0.0) → psi4.core.Dispersion

Initialize instance capable of computing a dispersion correction of type

citation(self: psi4.core.Dispersion) → str

docstring

compute_energy(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) → float

docstring

compute_gradient(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) → psi4.core.Matrix

docstring

compute_hessian(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) → psi4.core.Matrix

docstring

d(self: psi4.core.Dispersion) → float

docstring

description(self: psi4.core.Dispersion) → str

docstring

name(self: psi4.core.Dispersion) → str

docstring

print_energy(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) → str

docstring

print_gradient(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) → str

docstring

print_hessian(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) → str

docstring

print_out(self: psi4.core.Dispersion) → None

docstring

s6(self: psi4.core.Dispersion) → float

docstring

s8(self: psi4.core.Dispersion) → float

docstring

set_bibtex(self: psi4.core.Dispersion, arg0: str) → None

Set the BibTeX key for the literature reference.

set_citation(self: psi4.core.Dispersion, arg0: str) → None

docstring

set_description(self: psi4.core.Dispersion, arg0: str) → None

docstring

set_name(self: psi4.core.Dispersion, arg0: str) → None

docstring

sr6(self: psi4.core.Dispersion) → float

docstring

class psi4.core.ERI

Bases: psi4.core.TwoBodyAOInt

Computes normal two electron reuplsion integrals

compute_shell(self: psi4.core.TwoBodyAOInt, arg0: int, arg1: int, arg2: int, arg3: int) → int

Compute ERIs between 4 shells

class psi4.core.ERISieve

Bases: pybind11_builtins.pybind11_object

docstring

shell_significant(self: psi4.core.ERISieve, arg0: int, arg1: int, arg2: int, arg3: int) → bool
class psi4.core.ESPPropCalc

Bases: psi4.core.Prop

ESPPropCalc gives access to routines calculating the ESP on a grid

compute_esp_over_grid_in_memory(self: psi4.core.ESPPropCalc, arg0: psi::Matrix) → psi::Vector

Computes ESP on specified grid Nx3 (as SharedMatrix)

class psi4.core.ElectricFieldInt

Bases: psi4.core.OneBodyAOInt

Computes electric field integrals

basis

The basis set on center one

basis1

The basis set on center one

basis2

The basis set on center two

compute_shell(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

Compute integrals between basis functions in the given shell pair

origin

The origin about which the one body ints are being computed.

class psi4.core.ElectrostaticInt

Bases: psi4.core.OneBodyAOInt

Computes electrostatic integrals

basis

The basis set on center one

basis1

The basis set on center one

basis2

The basis set on center two

compute_shell(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

Compute integrals between basis functions in the given shell pair

origin

The origin about which the one body ints are being computed.

class psi4.core.ErfComplementERI

Bases: psi4.core.TwoBodyAOInt

Computes ERF complement electron repulsion integrals

compute_shell(self: psi4.core.TwoBodyAOInt, arg0: int, arg1: int, arg2: int, arg3: int) → int

Compute ERIs between 4 shells

class psi4.core.ErfERI

Bases: psi4.core.TwoBodyAOInt

Computes ERF electron repulsion integrals

compute_shell(self: psi4.core.TwoBodyAOInt, arg0: int, arg1: int, arg2: int, arg3: int) → int

Compute ERIs between 4 shells

class psi4.core.ExternalPotential

Bases: pybind11_builtins.pybind11_object

Stores external potential field, computes external potential matrix

addBasis(self: psi4.core.ExternalPotential, basis: psi4.core.BasisSet, coefs: psi4.core.Vector) → None

Add a basis of S auxiliary functions iwth Df coefficients

addCharge(self: psi4.core.ExternalPotential, Z: float, x: float, y: float, z: float) → None

Add a charge Z at (x,y,z)

clear(self: psi4.core.ExternalPotential) → None

Reset the field to zero (eliminates all entries)

computePotentialMatrix(self: psi4.core.ExternalPotential, basis: psi4.core.BasisSet) → psi4.core.Matrix

Compute the external potential matrix in the given basis set

print_out(self: psi4.core.ExternalPotential) → None

Print python print helper to the outfile

setName(self: psi4.core.ExternalPotential, arg0: str) → None

Sets the name

class psi4.core.F12

Bases: psi4.core.TwoBodyAOInt

Computes F12 electron repulsion integrals

compute_shell(self: psi4.core.TwoBodyAOInt, arg0: int, arg1: int, arg2: int, arg3: int) → int

Compute ERIs between 4 shells

class psi4.core.F12DoubleCommutator

Bases: psi4.core.TwoBodyAOInt

Computes F12 Double Commutator electron repulsion integrals

compute_shell(self: psi4.core.TwoBodyAOInt, arg0: int, arg1: int, arg2: int, arg3: int) → int

Compute ERIs between 4 shells

class psi4.core.F12G12

Bases: psi4.core.TwoBodyAOInt

Computes F12G12 electron repulsion integrals

compute_shell(self: psi4.core.TwoBodyAOInt, arg0: int, arg1: int, arg2: int, arg3: int) → int

Compute ERIs between 4 shells

class psi4.core.F12Squared

Bases: psi4.core.TwoBodyAOInt

Computes F12 Squared electron repulsion integrals

compute_shell(self: psi4.core.TwoBodyAOInt, arg0: int, arg1: int, arg2: int, arg3: int) → int

Compute ERIs between 4 shells

class psi4.core.FCHKWriter

Bases: pybind11_builtins.pybind11_object

Extracts information from a wavefunction object, and writes it to an FCHK file

write(self: psi4.core.FCHKWriter, filename: str) → None

Write wavefunction information to file

class psi4.core.FDDS_Dispersion

Bases: pybind11_builtins.pybind11_object

docstring

aux_overlap(self: psi4.core.FDDS_Dispersion) → psi4.core.Matrix

Obtains the FDDS aux_overlap.

form_unc_amplitude(self: psi4.core.FDDS_Dispersion, arg0: str, arg1: float) → psi4.core.Matrix

Forms the uncoupled amplitudes for either monomer.

metric(self: psi4.core.FDDS_Dispersion) → psi4.core.Matrix

Obtains the FDDS metric.

metric_inv(self: psi4.core.FDDS_Dispersion) → psi4.core.Matrix

Obtains the FDDS metric_inv.

project_densities(self: psi4.core.FDDS_Dispersion, arg0: List[psi4.core.Matrix]) → List[psi4.core.Matrix]

Projects a density from the primary AO to auxiliary AO space.

class psi4.core.FISAPT

Bases: pybind11_builtins.pybind11_object

A Fragment-SAPT Wavefunction

coulomb(self: psi4.core.FISAPT) → None

Build the J/K potentials for C, D, and E.

dHF(self: psi4.core.FISAPT) → None

SAPT0 delta HF.

disp(self: psi4.core.FISAPT, arg0: Dict[str, psi4.core.Matrix], arg1: Dict[str, psi4.core.Vector], arg2: bool) → None

Computes the MP2-based DispE20 and Exch-DispE20 energy.

elst(self: psi4.core.FISAPT) → None

SAPT0 electrostatics.

exch(self: psi4.core.FISAPT) → None

SAPT0 exchange.

fdisp(self: psi4.core.FISAPT) → None

F-SAPT0 dispersion.

felst(self: psi4.core.FISAPT) → None

F-SAPT0 electrostatics.

fexch(self: psi4.core.FISAPT) → None

F-SAPT0 exchange.

find(self: psi4.core.FISAPT) → None

F-SAPT0 induction.

flocalize(self: psi4.core.FISAPT) → None

F-SAPT0 localize.

freeze_core(self: psi4.core.FISAPT) → None

Freeze the core orbitals.

ind(self: psi4.core.FISAPT) → None

SAPT0 induction.

kinetic(self: psi4.core.FISAPT) → None

Build the kinetic integrals T.

localize(self: psi4.core.FISAPT) → None

Localize the active occupied orbitals via IBO2.

matrices(self: psi4.core.FISAPT) → Dict[str, psi4.core.Matrix]

Return the interally computed matrices (not copied).

molecule(self: psi4.core.FISAPT) → psi4.core.Molecule

Returns the FISAPT’s molecule.

nuclear(self: psi4.core.FISAPT) → None

Build the nuclear potentials V and interaction energies.

overlap(self: psi4.core.FISAPT) → None

Build the overlap integrals S.

partition(self: psi4.core.FISAPT) → None

Partition the nuclei and electrons.

print_header(self: psi4.core.FISAPT) → None

Print header, bases, sizes, etc.

print_trailer(self: psi4.core.FISAPT) → None

Print SAPT results.

raw_plot(self: psi4.core.FISAPT, arg0: str) → None

Plot some analysis files.

scalars(self: psi4.core.FISAPT) → Dict[str, float]

Return the interally computed scalars (not copied).

scf(self: psi4.core.FISAPT) → None

Solve the relaxed SCF equations for A0 and B0.

sinf_disp(self: psi4.core.FISAPT, arg0: Dict[str, psi4.core.Matrix], arg1: Dict[str, psi4.core.Vector], arg2: bool) → None

Computes the MP2-based DispE20 and Exch-DispE20 energy without S^2.

unify(self: psi4.core.FISAPT) → None

Produce unified matrices for A’, B’, and C’.

vectors(self: psi4.core.FISAPT) → Dict[str, psi4.core.Vector]

Return the interally computed vectors (not copied).

class psi4.core.FittedSlaterCorrelationFactor

Bases: psi4.core.CorrelationFactor

docstring

exponent(self: psi4.core.FittedSlaterCorrelationFactor) → float
set_params(self: psi4.core.CorrelationFactor, coeff: psi4.core.Vector, exponent: psi4.core.Vector) → None

Set coefficient and exponent

class psi4.core.FittingMetric

Bases: pybind11_builtins.pybind11_object

docstring

form_QR_inverse(self: psi4.core.FittingMetric, arg0: float) → None

docstring

form_cholesky_inverse(self: psi4.core.FittingMetric) → None

docstring

form_eig_inverse(self: psi4.core.FittingMetric, arg0: float) → None

docstring

form_fitting_metric(self: psi4.core.FittingMetric) → None

docstring

form_full_inverse(self: psi4.core.FittingMetric) → None

docstring

get_algorithm(self: psi4.core.FittingMetric) → str

docstring

get_metric(self: psi4.core.FittingMetric) → psi4.core.Matrix

docstring

get_pivots(self: psi4.core.FittingMetric) → psi4.core.IntVector

docstring

get_reverse_pivots(self: psi4.core.FittingMetric) → psi4.core.IntVector

docstring

is_inverted(self: psi4.core.FittingMetric) → bool

docstring

is_poisson(self: psi4.core.FittingMetric) → bool

docstring

class psi4.core.FragmentType

Bases: pybind11_builtins.pybind11_object

Fragment activation status

Absent = FragmentType.Absent
Ghost = FragmentType.Ghost
Real = FragmentType.Real
class psi4.core.Functional

Bases: pybind11_builtins.pybind11_object

docstring

alpha(self: psi4.core.Functional) → float

docstring

build_base(alias: str) → psi4.core.Functional

docstring

citation(self: psi4.core.Functional) → str

docstring

compute_functional(self: psi4.core.Functional, arg0: Dict[str, psi4.core.Vector], arg1: Dict[str, psi4.core.Vector], arg2: int, arg3: int) → None

docstring

description(self: psi4.core.Functional) → str

docstring

is_gga(self: psi4.core.Functional) → bool

docstring

is_lrc(self: psi4.core.Functional) → bool

docstring

is_meta(self: psi4.core.Functional) → bool

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lsda_cutoff(self: psi4.core.Functional) → float

docstring

meta_cutoff(self: psi4.core.Functional) → float

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name(self: psi4.core.Functional) → str

docstring

omega(self: psi4.core.Functional) → float

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print_detail(self: psi4.core.Functional, arg0: int) → None

docstring

print_out(self: psi4.core.Functional) → None

docstring

set_alpha(self: psi4.core.Functional, arg0: float) → None

docstring

set_citation(self: psi4.core.Functional, arg0: str) → None

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set_description(self: psi4.core.Functional, arg0: str) → None

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set_gga(self: psi4.core.Functional, arg0: bool) → None

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set_lsda_cutoff(self: psi4.core.Functional, arg0: float) → None

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set_meta(self: psi4.core.Functional, arg0: bool) → None

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set_meta_cutoff(self: psi4.core.Functional, arg0: float) → None

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set_name(self: psi4.core.Functional, arg0: str) → None

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set_omega(self: psi4.core.Functional, arg0: float) → None

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set_parameter(self: psi4.core.Functional, arg0: str, arg1: float) → None

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class psi4.core.GaussianShell

Bases: pybind11_builtins.pybind11_object

Class containing information about basis functions

AMCHAR

The upper-case character symbol for the angular momentum of the given contraction

am

The angular momentum of the given contraction

amchar

The character symbol for the angular momentum of the given contraction

coef(self: psi4.core.GaussianShell, pi: int) → float

Return coefficient of the pi’th primitive

erd_coef(self: psi4.core.GaussianShell, pi: int) → float

Return ERD normalized coefficient of pi’th primitive

exp(self: psi4.core.GaussianShell, prim: int) → float

Returns the exponent of the given primitive

function_index

Basis function index where this shell starts.

is_cartesian(self: psi4.core.GaussianShell) → bool

Returns true if the contraction is Cartesian

is_pure(self: psi4.core.GaussianShell) → bool

Returns true if the contraction is pure, i.e. a spherical harmonic basis function

ncartesian

Total number of basis functions if this shell was Cartesian

ncenter

Returns atom number this shell is on

nfunction

Total number of basis functions

nprimitive

The number of primitive gaussians

original_coef(self: psi4.core.GaussianShell, pi: int) → float

Return unnormalized coefficient of the pi’th primitive

class psi4.core.GaussianType

Bases: pybind11_builtins.pybind11_object

0 if Cartesian, 1 if Pure

Cartesian = GaussianType.Cartesian
Pure = GaussianType.Pure
class psi4.core.GeometryUnits

Bases: pybind11_builtins.pybind11_object

The units used to define the geometry

Angstrom = GeometryUnits.Angstrom
Bohr = GeometryUnits.Bohr
class psi4.core.HF

Bases: psi4.core.Wavefunction

docstring

Ca(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Orbitals.

Ca_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix

Returns the requested Alpha Orbital subset.

Cb(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Orbitals.

Cb_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix

Returns the requested Beta Orbital subset.

Da(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Density Matrix.

Da_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the requested Alpha Density subset.

Db(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Density Matrix.

Db_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the requested Beta Density subset.

Fa(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Fock Matrix.

Fa_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the Alpha Fock Matrix in the requested basis (AO,SO).

Fb(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Fock Matrix.

Fb_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the Beta Fock Matrix in the requested basis (AO,SO).

H(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the ‘Core’ Matrix (Potential + Kinetic) Integrals.

MOM_excited_

Are we to do excited-state MOM?

MOM_performed_

MOM performed current iteration?

PCM_enabled(self: psi4.core.Wavefunction) → bool

Whether running a PCM calculation

S(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the One-electron Overlap Matrix.

V_potential(self: psi4.core.HF) → psi4.core.VBase

Returns the internal DFT V object.

Va(self: psi4.core.HF) → psi4.core.Matrix

Returns the Alpha Kohn-Sham Potential Matrix.

Vb(self: psi4.core.HF) → psi4.core.Matrix

Returns the Beta Kohn-Sham Potential Matrix.

X(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Lagrangian Matrix.

alpha_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace

docstring

aotoso(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Atomic Orbital to Symmetry Orbital transformer.

array_variable(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns copy of the requested (case-insensitive) Matrix QC variable.

array_variables(self: psi4.core.Wavefunction) → Dict[str, psi4.core.Matrix]

Returns the dictionary of all Matrix QC variables.

arrays()
atomic_point_charges(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the set atomic point charges.

attempt_number_

Current macroiteration (1-indexed) for stability analysis

basis_projection(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Dimension, arg2: psi4.core.BasisSet, arg3: psi4.core.BasisSet) → psi4.core.Matrix

Projects a orbital matrix from one basis to another.

basisset(self: psi4.core.Wavefunction) → psi4.core.BasisSet

Returns the current orbital basis.

beta_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace

docstring

static build(mol, basis=None)
c1_deep_copy(self: psi4.core.Wavefunction, basis: psi4.core.BasisSet) → psi4.core.Wavefunction

Returns a new wavefunction with internal data converted to C_1 symmetry, using pre-c1-constructed BasisSet basis

check_phases(self: psi4.core.HF) → None

docstring

clear_external_potentials(self: psi4.core.HF) → None

Clear private external_potentials list

compute_E(self: psi4.core.HF) → float

docstring

compute_energy()

Base class Wavefunction requires this function. Here it is simply a wrapper around initialize(), iterations(), finalize_energy(). It returns the SCF energy computed by finalize_energy().

compute_gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Computes the gradient of the Wavefunction

compute_hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix

Computes the Hessian of the Wavefunction.

compute_initial_E(self: psi4.core.HF) → float

docstring

compute_orbital_gradient(self: psi4.core.HF, arg0: bool, arg1: int) → float

docstring

compute_spin_contamination(self: psi4.core.HF) → None

docstring

cphf_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix]) → List[psi4.core.Matrix]

CPHF Hessian-vector prodcuts (4 * J - K - K.T).

cphf_converged(self: psi4.core.HF) → bool

Adds occupied guess alpha orbitals.

cphf_solve(self: psi4.core.HF, x_vec: List[psi4.core.Matrix], conv_tol: float, max_iter: int, print_lvl: int=2) → List[psi4.core.Matrix]

Solves the CPHF equations for a given set of x vectors.

damping_update(self: psi4.core.HF, arg0: float) → None

docstring

deep_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

Deep copies the internal data.

del_array_variable(self: psi4.core.Wavefunction, arg0: str) → int

Removes the requested (case-insensitive) Matrix QC variable.

del_scalar_variable(self: psi4.core.Wavefunction, arg0: str) → int

Removes the requested (case-insensitive) double QC variable.

del_variable(key)
density_fitted(self: psi4.core.Wavefunction) → bool

Returns whether this wavefunction was obtained using density fitting or not.

diis(self: psi4.core.HF) → bool

docstring

diis_enabled_

docstring

diis_manager(self: psi4.core.HF) → psi4.core.DIISManager

docstring

diis_start_

docstring

doccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of doubly occupied orbitals per irrep.

efzc(self: psi4.core.Wavefunction) → float

Returns the frozen-core energy

energy(self: psi4.core.Wavefunction) → float

Returns the Wavefunction’s energy.

epsilon_a(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the Alpha Eigenvalues.

epsilon_a_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector

Returns the requested Alpha Eigenvalues subset.

epsilon_b(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the Beta Eigenvalues.

epsilon_b_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector

Returns the requested Beta Eigenvalues subset.

esp_at_nuclei(self: psi4.core.Wavefunction) → psi4.core.Vector

returns electrostatic potentials at nuclei

finalize(self: psi4.core.HF) → None

Cleans up the the Wavefunction’s temporary data.

finalize_energy()

Performs stability analysis and calls back SCF with new guess if needed, Returns the SCF energy. This function should be called once orbitals are ready for energy/property computations, usually after iterations() is called.

find_occupation(self: psi4.core.HF) → None

docstring

force_doccpi(self: psi4.core.Wavefunction, arg0: psi4.core.Dimension) → None

Specialized expert use only. Sets the number of doubly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

force_soccpi(self: psi4.core.Wavefunction, arg0: psi4.core.Dimension) → None

Specialized expert use only. Sets the number of singly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

form_C(self: psi4.core.HF) → None

Forms the Orbital Matrices from the current Fock Matrices.

form_D(self: psi4.core.HF) → None

Forms the Density Matrices from the current Orbitals Matrices

form_F(self: psi4.core.HF) → None

Forms the F matrix.

form_G(self: psi4.core.HF) → None

Forms the G matrix.

form_H(self: psi4.core.HF) → None

Forms the core Hamiltonian

form_Shalf(self: psi4.core.HF) → None

Forms the S^1/2 matrix

form_V(self: psi4.core.HF) → None

Form the Kohn-Sham Potential Matrices from the current Density Matrices

form_initial_C(self: psi4.core.HF) → None

Forms the initial Orbital Matrices from the current Fock Matrices.

form_initial_F(self: psi4.core.HF) → None

Forms the initial F matrix.

frac_performed_

Frac performed current iteration?

frac_renormalize(self: psi4.core.HF) → None

docstring

frequencies()
static from_file(wfn_data)

Summary

Parameters:wfn_data (str or dict) – If a str reads a Wavefunction from a disk otherwise, assumes the data is passed in.
Returns:A deserialized Wavefunction object
Return type:Wavefunction
frzcpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of frozen core orbitals per irrep.

frzvpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of frozen virtual orbitals per irrep.

functional(self: psi4.core.HF) → psi4.core.SuperFunctional

Returns the internal DFT Superfunctional.

get_array(key)
get_basisset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.BasisSet

Returns the requested auxiliary basis.

get_dipole_field_strength(self: psi4.core.Wavefunction) → List[float[3]]

Returns a vector of length 3, containing the x, y, and z dipole field strengths.

get_energies(self: psi4.core.HF, arg0: str) → float

docstring

get_print(self: psi4.core.Wavefunction) → int

Get the print level of the Wavefunction.

get_scratch_filename(filenumber)

Given a wavefunction and a scratch file number, canonicalizes the name so that files can be consistently written and read

get_variable(key)
gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunction’s gradient.

guess(self: psi4.core.HF) → None

Forms the guess (guarantees C, D, and E)

guess_Ca(self: psi4.core.HF, arg0: psi4.core.Matrix) → None

Sets the guess Alpha Orbital Matrix

guess_Cb(self: psi4.core.HF, arg0: psi4.core.Matrix) → None

Sets the guess Beta Orbital Matrix

has_array_variable(self: psi4.core.Wavefunction, arg0: str) → bool

Is the Matrix QC variable (case-insensitive) set?

has_scalar_variable(self: psi4.core.Wavefunction, arg0: str) → bool

Is the double QC variable (case-insensitive) set?

has_variable(key)
hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunction’s Hessian.

initialize()

Specialized initialization, compute integrals and does everything to prepare for iterations

initialize_gtfock_jk(self: psi4.core.HF) → None

Sets up a GTFock JK object

initialize_jk(memory, jk=None)
initialized_diis_manager_

docstring

iteration_

docstring

iterations(e_conv=None, d_conv=None)
jk(self: psi4.core.HF) → psi4.core.JK

Returns the internal JK object.

legacy_frequencies()
mo_extents(self: psi4.core.Wavefunction) → List[psi4.core.Vector]

returns the wavefunction’s electronic orbital extents.

molecule(self: psi4.core.Wavefunction) → psi4.core.Molecule

Returns the Wavefunction’s molecule.

nalpha(self: psi4.core.Wavefunction) → int

Number of Alpha electrons.

nalphapi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of alpha orbitals per irrep.

name(self: psi4.core.Wavefunction) → str

The level of theory this wavefunction corresponds to.

nbeta(self: psi4.core.Wavefunction) → int

Number of Beta electrons.

nbetapi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of beta orbitals per irrep.

nfrzc(self: psi4.core.Wavefunction) → int

Number of frozen core electrons.

nirrep(self: psi4.core.Wavefunction) → int

Number of irreps in the system.

nmo(self: psi4.core.Wavefunction) → int

Number of molecule orbitals.

nmopi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of molecular orbitals per irrep.

no_occupations(self: psi4.core.Wavefunction) → List[List[Tuple[float, int, int]]]

returns the natural orbital occupations on the wavefunction.

nso(self: psi4.core.Wavefunction) → int

Number of symmetry orbitals.

nsopi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of symmetry orbitals per irrep.

occupation_a(self: psi4.core.HF) → psi4.core.Vector

Returns the Alpha occupation numbers.

occupation_b(self: psi4.core.HF) → psi4.core.Vector

Returns the Beta occupation numbers.

onel_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix]) → List[psi4.core.Matrix]

One-electron Hessian-vector products.

print_energies()
print_header(self: psi4.core.HF) → None

docstring

print_orbitals(self: psi4.core.HF) → None

docstring

print_preiterations()
push_back_external_potential(self: psi4.core.HF, V: psi4.core.Matrix) → None

Add an external potential to the private external_potentials list

reference_wavefunction(self: psi4.core.Wavefunction) → psi4.core.Wavefunction

Returns the reference wavefunction.

reset_occ_

Do reset the occupation after the guess to the inital occupation.

reset_occupation(self: psi4.core.HF) → None

docstring

rotate_orbitals(self: psi4.core.HF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → None

docstring

sad_

Do assume a non-idempotent density matrix and no orbitals after the guess.

same_a_b_dens(self: psi4.core.Wavefunction) → bool

Returns true if the alpha and beta densities are the same.

same_a_b_orbs(self: psi4.core.Wavefunction) → bool

Returns true if the alpha and beta orbitals are the same.

save_density_and_energy(self: psi4.core.HF) → None

docstring

scalar_variable(self: psi4.core.Wavefunction, arg0: str) → float

Returns the requested (case-insensitive) double QC variable.

scalar_variables(self: psi4.core.Wavefunction) → Dict[str, float]

Returns the dictionary of all double QC variables.

semicanonicalize(self: psi4.core.HF) → None

Semicanonicalizes the orbitals for ROHF.

set_array(key, val)
set_array_variable(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.Matrix) → None

Sets the requested (case-insensitive) Matrix QC variable. Syncs with Wavefunction.gradient_ or hessian_ if CURRENT GRADIENT or HESSIAN.

set_basisset(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.BasisSet) → None

Sets the requested auxiliary basis.

set_energies(self: psi4.core.HF, arg0: str, arg1: float) → None

docstring

set_energy(self: psi4.core.Wavefunction, arg0: float) → None

Sets the Wavefunction’s energy. Syncs with Wavefunction’s QC variable CURRENT ENERGY.

set_external_potential(self: psi4.core.Wavefunction, arg0: psi4.core.ExternalPotential) → None

Sets the requested external potential.

set_frequencies(val)
set_gradient(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None

Sets the Wavefunction’s gradient. Syncs with Wavefunction’s QC variable CURRENT GRADIENT.

set_hessian(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None

Sets the Wavefunction’s Hessian. Syncs with Wavefunction’s QC variable CURRENT HESSIAN.

set_jk(self: psi4.core.HF, arg0: psi4.core.JK) → None

Sets the internal JK object !expert.

set_legacy_frequencies(self: psi4.core.Wavefunction, arg0: psi4.core.Vector) → None

Sets the frequencies of the Hessian.

set_name(self: psi4.core.Wavefunction, arg0: str) → None

Sets the level of theory this wavefunction corresponds to.

set_print(self: psi4.core.Wavefunction, arg0: int) → None

Sets the print level of the Wavefunction.

set_reference_wavefunction(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

docstring

set_sad_basissets(self: psi4.core.HF, arg0: List[psi4.core.BasisSet]) → None

Sets the Superposition of Atomic Densities basisset.

set_sad_fitting_basissets(self: psi4.core.HF, arg0: List[psi4.core.BasisSet]) → None

Sets the Superposition of Atomic Densities density-fitted basisset.

set_scalar_variable(self: psi4.core.Wavefunction, arg0: str, arg1: float) → None

Sets the requested (case-insensitive) double QC variable. Syncs with Wavefunction.energy_ if CURRENT ENERGY.

set_variable(key, val)
shallow_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

Copies the pointers to the internal data.

sobasisset(self: psi4.core.Wavefunction) → psi4.core.SOBasisSet

Returns the symmetry orbitals basis.

soccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of singly occupied orbitals per irrep.

soscf_update(self: psi4.core.HF, arg0: float, arg1: int, arg2: int, arg3: int) → int

Computes a second-order SCF update.

stability_analysis(self: psi4.core.HF) → bool

Assess wfn stability and correct if requested

to_file(filename=None)

Converts a Wavefunction object to a base class

Parameters:
  • wfn (Wavefunction) – A Wavefunction or inherited class
  • filename (None, optional) – An optional filename to write the data to
Returns:

A dictionary and NumPy representation of the Wavefunction.

Return type:

dict

twoel_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix], arg1: bool, arg2: str) → List[psi4.core.Matrix]

Two-electron Hessian-vector products

variable(key)
variables()
psi4.core.IDAMAX(arg0: int, arg1: int, arg2: psi::Vector, arg3: int) → int

docstring

class psi4.core.IO

Bases: pybind11_builtins.pybind11_object

docstring

change_file_namespace(fileno: int, ns1: str, ns2: str) → None

Change file number from ns1 to ns2

close(self: psi4.core.IO, unit: int, keep: int) → None

Close unit. If keep == 0, will remove the file, else keep it

exists(self: psi4.core.IO, unit: int) → bool

Check if the unit exists.

get_default_namespace() → str

Get the default namespace (for PREFIX.NAMESPACE.UNIT file numbering)

getpid(self: psi4.core.IO) → str

Lookup process id

open(self: psi4.core.IO, unit: int, status: int) → None

Open unit. Status can be PSIO_OPEN_OLD (if existing file is to be opened) or PSIO_OPEN_NEW if new file should be open

open_check(self: psi4.core.IO, unit: int) → int

Return 1 if unit is open

rehash(self: psi4.core.IO, unit: int) → None

Sync up the object to the file on disk by closing and opening the file, if necessary

set_default_namespace(ns: str) → None

Set the current namespace (for PREFIX.NAMESPACE.UNIT file numbering)

set_pid(self: psi4.core.IO, pid: str) → None

Set process id

shared_object() → psi4.core.IO

Return the global shared object

state(self: psi4.core.IO) → int

Return 1 if PSIO library is activated

tocclean(self: psi4.core.IO, unit: int, key: str) → None

Delete all TOC entries after the given key. If a blank key is given, the entire TOC will be wiped

tocentry_exists(self: psi4.core.IO, arg0: int, arg1: str) → bool

Checks the TOC to see if a particular keyword exists there or not

tocprint(self: psi4.core.IO, arg0: int) → None

Print the table of contents for the given unit

tocscan(self: psi4.core.IO, arg0: int, arg1: str) → psi::psio_entry

Seek string in binary file. This export is only good for catching None, as returned success object not exported.

tocwrite(self: psi4.core.IO, arg0: int) → None

Write the table of contents for passed file number

class psi4.core.IOManager

Bases: pybind11_builtins.pybind11_object

PSIOManager is a class designed to be used as a static object to track all PSIO operations in a given PSI4 computation

crashclean(self: psi4.core.IOManager) → None

Clean from disk-mirrored image after crash. NOT to be called during regular computation.

get_default_path(self: psi4.core.IOManager) → str

Return the default path

get_file_path(self: psi4.core.IOManager, fileno: int) → str

Get the path for a specific file number

mark_file_for_retention(self: psi4.core.IOManager, full_path: str, retain: bool) → None

Mark a file to be retained after a psiclean operation, ie for use in a later computation

print_out(self: psi4.core.IOManager) → None

Print the current status of PSI4 files

psiclean(self: psi4.core.IOManager) → None

Execute the psiclean protocol, deleting all recorded files, except those currently marked for retention

set_default_path(self: psi4.core.IOManager, path: str) → None

Set the default path for files to be stored

set_specific_path(self: psi4.core.IOManager, fileno: int, path: str) → None

Set the path for specific file numbers

set_specific_retention(self: psi4.core.IOManager, fileno: int, retain: bool) → None

Set the specific file number to be retained

shared_object() → psi4.core.IOManager

The one and (should be) only instance of PSIOManager for a PSI4 instance

write_scratch_file(self: psi4.core.IOManager, full_path: str, text: str) → None

Write a string to a temporary file. The scratch file is opened and closed by this function.

class psi4.core.IntVector

Bases: pybind11_builtins.pybind11_object

Class handling vectors with integer values

dim(self: psi4.core.IntVector, h: int) → int

Returns the number of dimensions per irrep h

get(self: psi4.core.IntVector, h: int, m: int) → int

Returns a single element value located at m in irrep h

nirrep(self: psi4.core.IntVector) → int

Returns the number of irreps

print_out(self: psi4.core.IntVector) → None

Prints the vector to the output file

set(self: psi4.core.IntVector, h: int, m: int, val: int) → None

Sets a single element value located at m in irrep h

class psi4.core.IntegralFactory

Bases: pybind11_builtins.pybind11_object

Computes integrals

ao_angular_momentum(self: psi4.core.IntegralFactory, deriv: int=0) → psi4.core.OneBodyAOInt

Returns a OneBodyInt that computes the AO angular momentum integral

ao_dipole(self: psi4.core.IntegralFactory, deriv: int=0) → psi4.core.OneBodyAOInt

Returns a OneBodyInt that computes the AO dipole integrals

ao_kinetic(self: psi4.core.IntegralFactory, deriv: int=0) → psi4.core.OneBodyAOInt

Returns a OneBodyInt that computes the AO kinetic integrals

ao_multipoles(self: psi4.core.IntegralFactory, order: int) → psi4.core.OneBodyAOInt

Returns a OneBodyInt that computes arbitrary-order AO multipole integrals

ao_nabla(self: psi4.core.IntegralFactory, deriv: int=0) → psi4.core.OneBodyAOInt

Returns a OneBodyInt that computes the AO nabla integral

ao_overlap(self: psi4.core.IntegralFactory, deriv: int=0) → psi4.core.OneBodyAOInt

Returns a OneBodyInt that computes the AO overlap integrals

ao_potential(self: psi4.core.IntegralFactory, deriv: int=0) → psi4.core.OneBodyAOInt

Returns a OneBodyInt that computes the AO nuclear attraction integral

ao_pseudospectral(self: psi4.core.IntegralFactory, deriv: int=0) → psi4.core.OneBodyAOInt

Returns a OneBodyInt that computes the AO pseudospectral grid integrals

ao_quadrupole(self: psi4.core.IntegralFactory) → psi4.core.OneBodyAOInt

Returns a OneBodyInt that computes AO the quadrupole integral

ao_traceless_quadrupole(self: psi4.core.IntegralFactory) → psi4.core.OneBodyAOInt

Returns a OneBodyInt that computes the traceless AO quadrupole integral

electric_field(self: psi4.core.IntegralFactory, arg0: int) → psi4.core.OneBodyAOInt

Returns a OneBodyInt that computes the electric field

electrostatic(self: psi4.core.IntegralFactory) → psi4.core.OneBodyAOInt

Returns a OneBodyInt that computes the point electrostatic potential

erf_complement_eri(self: psi4.core.IntegralFactory, omega: float, deriv: int=0, use_shell_pairs: bool=True) → psi4.core.TwoBodyAOInt

Returns an erf complement ERI integral object (omega integral)

erf_eri(self: psi4.core.IntegralFactory, omega: float, deriv: int=0, use_shell_pairs: bool=True) → psi4.core.TwoBodyAOInt

Returns and erf ERI integral object (omega integral)

eri(self: psi4.core.IntegralFactory, deriv: int=0, use_shell_pairs: bool=True) → psi4.core.TwoBodyAOInt

Returns an ERI integral object

f12(self: psi4.core.IntegralFactory, cf: psi::CorrelationFactor, deriv: int=0, use_shell_pairs: bool=True) → psi4.core.TwoBodyAOInt

Returns an F12 integral object

f12_double_commutator(self: psi4.core.IntegralFactory, cf: psi::CorrelationFactor, deriv: int=0, use_shell_pairs: bool=True) → psi4.core.TwoBodyAOInt

Returns an F12 double commutator integral object

f12_squared(self: psi4.core.IntegralFactory, cf: psi::CorrelationFactor, deriv: int=0, use_shell_pairs: bool=True) → psi4.core.TwoBodyAOInt

Returns an F12 squared integral object

f12g12(self: psi4.core.IntegralFactory, cf: psi::CorrelationFactor, deriv: int=0, use_shell_pairs: bool=True) → psi4.core.TwoBodyAOInt

Returns an F12G12 integral object

overlap_3c(self: psi4.core.IntegralFactory) → psi4.core.ThreeCenterOverlapInt

Returns a OneBodyInt that computes the 3 center overlap integral

shells_iterator(self: psi4.core.IntegralFactory) → psi4.core.AOShellCombinationsIterator

Returns an ERI iterator object, only coded for standard ERIs

so_angular_momentum(self: psi4.core.IntegralFactory, deriv: int=0) → psi::OneBodySOInt

Returns a OneBodyInt that computes the SO angular momentum integral

so_dipole(self: psi4.core.IntegralFactory, deriv: int=0) → psi::OneBodySOInt

Returns a OneBodyInt that computes the SO dipole integrals

so_kinetic(self: psi4.core.IntegralFactory, deriv: int=0) → psi::OneBodySOInt

Returns a OneBodyInt that computes the SO kinetic integrals

so_multipoles(self: psi4.core.IntegralFactory, order: int) → psi::OneBodySOInt

Returns a OneBodyInt that computes arbitrary-order SO multipole integrals

so_nabla(self: psi4.core.IntegralFactory, deriv: int=0) → psi::OneBodySOInt

Returns a OneBodyInt that computes the SO nabla integral

so_overlap(self: psi4.core.IntegralFactory, deriv: int=0) → psi::OneBodySOInt

Returns a OneBodyInt that computes the SO overlap integrals

so_potential(self: psi4.core.IntegralFactory, deriv: int=0) → psi::OneBodySOInt

Returns a OneBodyInt that computes the SO nuclear attraction integral

so_pseudospectral(self: psi4.core.IntegralFactory, deriv: int=0) → psi::OneBodySOInt

Returns a OneBodyInt that computes the SO pseudospectral grid integrals

so_quadrupole(self: psi4.core.IntegralFactory) → psi::OneBodySOInt

Returns a OneBodyInt that computes SO the quadrupole integral

so_traceless_quadrupole(self: psi4.core.IntegralFactory) → psi::OneBodySOInt

Returns a OneBodyInt that computes the traceless SO quadrupole integral

class psi4.core.IntegralTransform

Bases: pybind11_builtins.pybind11_object

IntegralTransform transforms one- and two-electron integrals within general spaces

DPD_ID(*args, **kwargs)

Overloaded function.

  1. DPD_ID(self: psi4.core.IntegralTransform, c: str) -> int

docstring

  1. DPD_ID(self: psi4.core.IntegralTransform, str: str) -> int

docstring

  1. DPD_ID(self: psi4.core.IntegralTransform, s1: psi4.core.MOSpace, s2: psi4.core.MOSpace, spin: psi4.core.IntegralTransform.SpinType, pack: bool) -> int

docstring

class FrozenOrbitals

Bases: pybind11_builtins.pybind11_object

None = FrozenOrbitals.None
OccAndVir = FrozenOrbitals.OccAndVir
OccOnly = FrozenOrbitals.OccOnly
VirOnly = FrozenOrbitals.VirOnly
class HalfTrans

Bases: pybind11_builtins.pybind11_object

MakeAndKeep = HalfTrans.MakeAndKeep
MakeAndNuke = HalfTrans.MakeAndNuke
ReadAndKeep = HalfTrans.ReadAndKeep
ReadAndNuke = HalfTrans.ReadAndNuke
class MOOrdering

Bases: pybind11_builtins.pybind11_object

PitzerOrder = MOOrdering.PitzerOrder
QTOrder = MOOrdering.QTOrder
class OutputType

Bases: pybind11_builtins.pybind11_object

DPDOnly = OutputType.DPDOnly
IWLAndDPD = OutputType.IWLAndDPD
IWLOnly = OutputType.IWLOnly
class SpinType

Bases: pybind11_builtins.pybind11_object

Alpha = SpinType.Alpha
Beta = SpinType.Beta
class TransformationType

Bases: pybind11_builtins.pybind11_object

Restricted = TransformationType.Restricted
SemiCanonical = TransformationType.SemiCanonical
Unrestricted = TransformationType.Unrestricted
alpha_corr_to_pitzer(self: psi4.core.IntegralTransform) → int
backtransform_density(self: psi4.core.IntegralTransform) → None
backtransform_tpdm_restricted(self: psi4.core.IntegralTransform) → None
backtransform_tpdm_unrestricted(self: psi4.core.IntegralTransform) → None
beta_corr_to_pitzer(self: psi4.core.IntegralTransform) → int
compute_fock_like_matrices(self: psi4.core.IntegralTransform, Hcore: psi4.core.Matrix, Cmats: List[psi4.core.Matrix]) → List[psi4.core.Matrix]
generate_oei(self: psi4.core.IntegralTransform) → None

docstring

get_dpd_id(self: psi4.core.IntegralTransform) → int
get_frozen_core_energy(self: psi4.core.IntegralTransform) → float
get_keep_dpd_so_ints(self: psi4.core.IntegralTransform) → bool
get_keep_ht_ints(self: psi4.core.IntegralTransform) → bool
get_keep_iwl_so_ints(self: psi4.core.IntegralTransform) → bool
get_memory(self: psi4.core.IntegralTransform) → int
get_print(self: psi4.core.IntegralTransform) → int
get_psio(self: psi4.core.IntegralTransform) → psi4.core.IO
get_tei_already_presorted(self: psi4.core.IntegralTransform) → bool
initialize(self: psi4.core.IntegralTransform) → None

Initialize an IntegralTransform

nirrep(self: psi4.core.IntegralTransform) → int
presort_so_tei(self: psi4.core.IntegralTransform) → None

docstring

print_dpd_lookup(self: psi4.core.IntegralTransform) → None
reset_so_int(self: psi4.core.IntegralTransform) → None
set_aa_int_name(self: psi4.core.IntegralTransform, arg0: str) → None
set_ab_int_name(self: psi4.core.IntegralTransform, arg0: str) → None
set_bb_int_name(self: psi4.core.IntegralTransform, arg0: str) → None
set_dpd_id(self: psi4.core.IntegralTransform, arg0: int) → None
set_dpd_int_file(self: psi4.core.IntegralTransform, arg0: int) → None
set_keep_dpd_so_ints(self: psi4.core.IntegralTransform, arg0: bool) → None
set_keep_ht_ints(self: psi4.core.IntegralTransform, arg0: bool) → None
set_keep_iwl_so_ints(self: psi4.core.IntegralTransform, arg0: bool) → None
set_memory(self: psi4.core.IntegralTransform, arg0: int) → None
set_orbitals(self: psi4.core.IntegralTransform, arg0: psi4.core.Matrix) → None
set_print(self: psi4.core.IntegralTransform, arg0: int) → None
set_psio(self: psi4.core.IntegralTransform, arg0: psi4.core.IO) → None
set_so_tei_file(self: psi4.core.IntegralTransform, arg0: int) → None
set_tei_already_presorted(self: psi4.core.IntegralTransform, arg0: bool) → None
set_tpdm_already_presorted(self: psi4.core.IntegralTransform, arg0: bool) → None
set_write_dpd_so_tpdm(self: psi4.core.IntegralTransform, arg0: bool) → None
transform_oei(self: psi4.core.IntegralTransform, s1: psi4.core.MOSpace, s2: psi4.core.MOSpace, labels: List[str[4]]) → None

Transform one-electron integrals

transform_tei(self: psi4.core.IntegralTransform, s1: psi4.core.MOSpace, s2: psi4.core.MOSpace, s3: psi4.core.MOSpace, s4: psi4.core.MOSpace, half_trans: psi4.core.IntegralTransform.HalfTrans=HalfTrans.MakeAndNuke) → None

Transform two-electron integrals

transform_tei_first_half(self: psi4.core.IntegralTransform, s1: psi4.core.MOSpace, s2: psi4.core.MOSpace) → None

First half-transform two-electron integrals

transform_tei_second_half(self: psi4.core.IntegralTransform, s1: psi4.core.MOSpace, s2: psi4.core.MOSpace, s3: psi4.core.MOSpace, s4: psi4.core.MOSpace) → None

Second half-transform two-electron integrals

update_orbitals(self: psi4.core.IntegralTransform) → None

docstring

class psi4.core.IrreducibleRepresentation

Bases: pybind11_builtins.pybind11_object

An irreducible representation of the point group

character(self: psi4.core.IrreducibleRepresentation, arg0: int) → float

Return the character of the i’th symmetry operation for the irrep. 0-indexed.

symbol(self: psi4.core.IrreducibleRepresentation) → str

Return the symbol for the irrep

class psi4.core.JK

Bases: pybind11_builtins.pybind11_object

docstring

C_add(self: psi4.core.JK, arg0: psi4.core.Matrix) → None
C_clear(self: psi4.core.JK) → None
C_left_add(self: psi4.core.JK, arg0: psi4.core.Matrix) → None
C_right_add(self: psi4.core.JK, arg0: psi4.core.Matrix) → None
D(self: psi4.core.JK) → List[psi4.core.Matrix]
J(self: psi4.core.JK) → List[psi4.core.Matrix]
K(self: psi4.core.JK) → List[psi4.core.Matrix]
basisset(self: psi4.core.JK) → psi4.core.BasisSet
static build(orbital_basis, aux=None, jk_type=None, do_wK=None, memory=None)

Constructs a Psi4 JK object from an input basis.

Parameters:
  • orbital_basis (BasisSet) – Orbital basis to use in the JK object.
  • aux (BasisSet, optional) – Optional auxiliary basis set for density-fitted tensors. Defaults to the DF_BASIS_SCF if set, otherwise the correspond JKFIT basis to the passed in orbital_basis.
  • jk_type (str, optional) – Type of JK object to build (DF, Direct, PK, etc). Defaults to the current global SCF_TYPE option.
Returns:

Uninitialized JK object.

Return type:

JK

Example

jk = psi4.core.JK.build(bas) jk.set_memory(int(5e8)) # 4GB of memory jk.initialize()

jk.C_left_add(matirx) jk.compute() jk.C_clear()

build_JK(*args, **kwargs)

Overloaded function.

  1. build_JK(arg0: psi4.core.BasisSet, arg1: psi4.core.BasisSet) -> psi4.core.JK
  2. build_JK(arg0: psi4.core.BasisSet, arg1: psi4.core.BasisSet, arg2: bool, arg3: int) -> psi4.core.JK
compute(self: psi4.core.JK) → None
finalize(self: psi4.core.JK) → None
initialize(self: psi4.core.JK) → None
memory_estimate(self: psi4.core.JK) → int
name(self: psi4.core.JK) → str
print_header(self: psi4.core.JK) → None

docstring

set_cutoff(self: psi4.core.JK, arg0: float) → None
set_do_J(self: psi4.core.JK, arg0: bool) → None
set_do_K(self: psi4.core.JK, arg0: bool) → None
set_do_wK(self: psi4.core.JK, arg0: bool) → None
set_memory(self: psi4.core.JK, arg0: int) → None
set_omega(self: psi4.core.JK, arg0: float) → None
set_omp_nthread(self: psi4.core.JK, arg0: int) → None
set_print(self: psi4.core.JK, arg0: int) → None
wK(self: psi4.core.JK) → List[psi4.core.Matrix]
class psi4.core.KineticInt

Bases: psi4.core.OneBodyAOInt

Computes kinetic integrals

basis

The basis set on center one

basis1

The basis set on center one

basis2

The basis set on center two

compute_shell(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

Compute integrals between basis functions in the given shell pair

origin

The origin about which the one body ints are being computed.

class psi4.core.LaplaceDenominator

Bases: pybind11_builtins.pybind11_object

docstring

denominator_occ(self: psi4.core.LaplaceDenominator) → psi4.core.Matrix

docstring

denominator_vir(self: psi4.core.LaplaceDenominator) → psi4.core.Matrix

docstring

class psi4.core.LibXCFunctional

Bases: psi4.core.Functional

docstring

alpha(self: psi4.core.Functional) → float

docstring

build_base(alias: str) → psi4.core.Functional

docstring

citation(self: psi4.core.Functional) → str

docstring

compute_functional(self: psi4.core.Functional, arg0: Dict[str, psi4.core.Vector], arg1: Dict[str, psi4.core.Vector], arg2: int, arg3: int) → None

docstring

description(self: psi4.core.Functional) → str

docstring

get_mix_data(self: psi4.core.LibXCFunctional) → List[Tuple[str, int, float]]

docstring

is_gga(self: psi4.core.Functional) → bool

docstring

is_lrc(self: psi4.core.Functional) → bool

docstring

is_meta(self: psi4.core.Functional) → bool

docstring

lsda_cutoff(self: psi4.core.Functional) → float

docstring

meta_cutoff(self: psi4.core.Functional) → float

docstring

name(self: psi4.core.Functional) → str

docstring

omega(self: psi4.core.Functional) → float

docstring

print_detail(self: psi4.core.Functional, arg0: int) → None

docstring

print_out(self: psi4.core.Functional) → None

docstring

query_libxc(self: psi4.core.LibXCFunctional, arg0: str) → Dict[str, float]

query libxc regarding functional parameters.

set_alpha(self: psi4.core.Functional, arg0: float) → None

docstring

set_citation(self: psi4.core.Functional, arg0: str) → None

docstring

set_description(self: psi4.core.Functional, arg0: str) → None

docstring

set_gga(self: psi4.core.Functional, arg0: bool) → None

docstring

set_lsda_cutoff(self: psi4.core.Functional, arg0: float) → None

docstring

set_meta(self: psi4.core.Functional, arg0: bool) → None

docstring

set_meta_cutoff(self: psi4.core.Functional, arg0: float) → None

docstring

set_name(self: psi4.core.Functional, arg0: str) → None

docstring

set_omega(self: psi4.core.LibXCFunctional, arg0: float) → None

docstring

set_parameter(self: psi4.core.Functional, arg0: str, arg1: float) → None

docstring

set_tweak(self: psi4.core.LibXCFunctional, arg0: List[float]) → None

docstring

class psi4.core.Localizer

Bases: pybind11_builtins.pybind11_object

Class containing orbital localization procedures

L

Localized orbital coefficients

U

Orbital rotation matrix

build(arg0: str, arg1: psi4.core.BasisSet, arg2: psi4.core.Matrix) → psi4.core.Localizer

Build the localization scheme

converged

Did the localization procedure converge?

localize(self: psi4.core.Localizer) → None

Perform the localization procedure

class psi4.core.MOSpace

Bases: pybind11_builtins.pybind11_object

Defines orbital spaces in which to transform integrals

aIndex(self: psi4.core.MOSpace) → List[int]

Get the alpha orbital indexing array

aOrbs(self: psi4.core.MOSpace) → List[int]

Get the alpha orbitals

all() → psi4.core.MOSpace
bIndex(self: psi4.core.MOSpace) → List[int]

Get the beta orbital indexing array

bOrbs(self: psi4.core.MOSpace) → List[int]

Get the beta orbitals

dum() → psi4.core.MOSpace
fzc() → psi4.core.MOSpace
fzv() → psi4.core.MOSpace
label(self: psi4.core.MOSpace) → str

Get the unique identifier for this space

nil() → psi4.core.MOSpace
occ() → psi4.core.MOSpace
vir() → psi4.core.MOSpace
class psi4.core.MOWriter

Bases: pybind11_builtins.pybind11_object

Writes the MOs

write(self: psi4.core.MOWriter) → None

Write the MOs

class psi4.core.Matrix

Bases: pybind11_builtins.pybind11_object

Class for creating and manipulating matrices

absmax(self: psi4.core.Matrix) → float

Returns the absolute maximum value

accumulate_product(self: psi4.core.Matrix, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → None

Multiplies two arguments and adds the result to this matrix

add(*args, **kwargs)

Overloaded function.

  1. add(self: psi4.core.Matrix, arg0: psi4.core.Matrix) -> None

Adds a matrix to this matrix

  1. add(self: psi4.core.Matrix, h: int, m: int, n: int, val: float) -> None

Increments row m and column n of irrep h’s block matrix by val.

add_and_orthogonalize_row(self: psi4.core.Matrix, v: psi4.core.Vector) → bool

Expands the row dimension by one, and then orthogonalizes vector v against the current rows before setting the new row to the orthogonalized copy of v

apply_denominator(self: psi4.core.Matrix, Matrix: psi4.core.Matrix) → None

Apply matrix of denominators to this matrix

array_interface(self: psi4.core.Matrix) → list
axpy(self: psi4.core.Matrix, a: float, X: psi4.core.Matrix) → None

Add to this matrix another matrix scaled by a

back_transform(*args, **kwargs)

Overloaded function.

  1. back_transform(self: psi4.core.Matrix, transformer: psi4.core.Matrix) -> None

Backtransform this with transformer

  1. back_transform(self: psi4.core.Matrix, a: psi4.core.Matrix, transformer: psi4.core.Matrix) -> None

Backtransform A with transformer

chain_dot(**kwargs)

Chains dot products together from a series of Psi4 Matrix classes.

By default there is no transposes, an optional vector of booleans can be passed in.

cholesky_factorize(self: psi4.core.Matrix) → None

Computes the Cholesky factorization of a real symmetric positive definite matrix

clone(self: psi4.core.Matrix) → psi4.core.Matrix

Creates exact copy of the matrix and returns it

coldim(self: psi4.core.Matrix) → psi4.core.Dimension

Returns the columns per irrep array

cols(self: psi4.core.Matrix, h: int=0) → int

Returns the columns in irrep h

copy(self: psi4.core.Matrix, arg0: psi4.core.Matrix) → None

Returns a copy of the matrix

copy_lower_to_upper(self: psi4.core.Matrix) → None

Copy the lower triangle to the upper triangle

copy_upper_to_lower(self: psi4.core.Matrix) → None

Copy the upper triangle to the lower triangle

diagonalize(self: psi4.core.Matrix, eigvectors: psi4.core.Matrix, eigvalues: psi4.core.Vector, order: psi4.core.DiagonalizeOrder=DiagonalizeOrder.Ascending) → None

Diagonalizes this matrix, space for the eigvectors and eigvalues must be created by caller. Only for symmetric matrices.

static doublet(A, B, transA, transB)
classmethod from_array(arr, name='New Matrix', dim1=None, dim2=None)

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 core.Matrix
  • name (str) – Name to give the new core.Matrix
  • dim1 (list, tuple, or core.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.core.Dimension object.
Returns:

matrix – Returns the given Psi4 object

Return type:

Matrix or Vector

Notes

This is a generalized function to convert a NumPy array to a Psi4 object

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)
classmethod from_list(x)
classmethod from_serial(json_data)

Converts serialized data to the correct Psi4 data type

gemm(self: psi4.core.Matrix, transa: bool, transb: bool, alpha: float, a: psi4.core.Matrix, b: psi4.core.Matrix, beta: float) → None

Generalized matrix multiplication argument transa Transpose the left matrix? argument transb Transpose the right matrix? argument alpha Prefactor for the matrix multiplication argument A Left matrix argument B Right matrix argument beta Prefactor for the resulting matrix

general_invert(self: psi4.core.Matrix) → None

Computes the inverse of any nonsingular matrix using LU factorization

get(*args, **kwargs)

Overloaded function.

  1. get(self: psi4.core.Matrix, h: int, m: int, n: int) -> float

Returns a single element of a matrix in subblock h, row m, col n

  1. get(self: psi4.core.Matrix, m: int, n: int) -> float

Returns a single element of a matrix, row m, col n

get_block(self: psi4.core.Matrix, rows: psi4.core.Slice, cols: psi4.core.Slice) → psi4.core.Matrix

Get a matrix block

hermitivitize(self: psi4.core.Matrix) → None

Average off-diagonal element in-place

hermitize(self: psi4.core.Matrix) → None

Makes a real matrix symmetric by averaging the matrix and its transpose.

identity(self: psi4.core.Matrix) → None

Sets the matrix to the identity

invert(self: psi4.core.Matrix) → None

Computes the inverse of a real symmetric positive definite matrix

load(*args, **kwargs)

Overloaded function.

  1. load(self: psi4.core.Matrix, filename: str) -> None

Loads a block matrix from an ASCII file (see tests/mints3 for format)

  1. load(self: psi4.core.Matrix, psio: psi4.core.IO, fileno: int, tocentry: str, nso: int) -> bool

Load a matrix from a PSIO object from fileno with tocentry of size nso

  1. load(self: psi4.core.Matrix, psio: psi4.core.IO, fileno: int, savetype: psi4.core.SaveType=SaveType.LowerTriangle) -> None

Load a matrix from a PSIO object from fileno and with toc position of the name of the matrix

load_mpqc(self: psi4.core.Matrix, filename: str) → None

Loads a matrix from an ASCII file in MPQC format

name

The name of the Matrix. Used in printing.

nirrep(self: psi4.core.Matrix) → int

Returns the number of irreps

np

View without only one irrep

classmethod np_read(filename, prefix='')

Reads the data from a NumPy compress file.

np_write(filename=None, prefix='')

Writes the irreped matrix to a NumPy zipped file.

Can return the packed data for saving many matrices into the same file.

nph

View with irreps.

partial_cholesky_factorize(self: psi4.core.Matrix, delta: float=0.0, throw_if_negative: bool=False) → psi4.core.Matrix

Computes the fully pivoted partial Cholesky factorization of a real symmetric positive semidefinite matrix, to numerical precision delta

power(self: psi4.core.Matrix, alpha: float, cutoff: float=1e-12) → psi4.core.Dimension

Takes the matrix to the alpha power with precision cutoff

print_atom_vector(self: psi4.core.Matrix, RMRoutfile: str='outfile') → None

Print the matrix with atom labels, assuming it is an natom X 3 tensor

print_out(self: psi4.core.Matrix) → None

Prints the matrix to the output file

pseudoinverse(self: psi4.core.Matrix, condition: float, nremoved: int) → psi4.core.Matrix

Computes the matrix which is the conditioned pseudoinverse of this matrix

remove_symmetry(self: psi4.core.Matrix, a: psi4.core.Matrix, transformer: psi4.core.Matrix) → None

Remove symmetry from a matrix A with PetiteList::sotoao()

rms(self: psi4.core.Matrix) → float

Returns the rms of this matrix

rotate_columns(self: psi4.core.Matrix, h: int, i: int, j: int, theta: float) → None

Rotates columns i and j in irrep h by angle theta

rowdim(self: psi4.core.Matrix) → psi4.core.Dimension

Returns the rows per irrep array

rows(self: psi4.core.Matrix, h: int=0) → int

Returns the rows in irrep h

save(self: psi4.core.Matrix, filename: str, append: bool=True, saveLowerTriangle: bool=True, saveSubBlocks: bool=False) → None

Saves the matrix in ASCII format to filename, as symmetry blocks or full matrix

scale(self: psi4.core.Matrix, a: float) → None

Scales the matrix by the floating point value a

scale_column(self: psi4.core.Matrix, h: int, n: int, a: float) → None

Scales column n of irrep h by a

scale_row(self: psi4.core.Matrix, h: int, m: int, a: float) → None

Scales row m of irrep h by a

schmidt(self: psi4.core.Matrix) → None

Calls the libqt schmidt function

set(*args, **kwargs)

Overloaded function.

  1. set(self: psi4.core.Matrix, val: float) -> None

Sets every element of a matrix to val

  1. set(self: psi4.core.Matrix, m: int, n: int, val: float) -> None

Sets a single element of a matrix to val at row m, col n

  1. set(self: psi4.core.Matrix, h: int, m: int, n: int, val: float) -> None

Sets a single element of a matrix, subblock h, row m, col n, with value val

set_block(self: psi4.core.Matrix, rows: psi4.core.Slice, cols: psi4.core.Slice, block: psi4.core.Matrix) → None

Set a matrix block

shape

Shape of the Psi4 data object

subtract(self: psi4.core.Matrix, arg0: psi4.core.Matrix) → None

Substract a matrix from this matrix

sum_of_squares(self: psi4.core.Matrix) → float

Returns the sum of the squares of this matrix

symmetrize_gradient(self: psi4.core.Matrix, mol: psi::Molecule) → None

Symmetrizes a gradient-like matrix (N,3) using information from a given molecule

symmetry(self: psi4.core.Matrix) → int

Returns the overall symmetry of the matrix

to_array(copy=True, dense=False)

Converts a Psi4 Matrix or Vector to a numpy array. Either copies the data or simply constructs a view.

Parameters:
  • matrix (Matrix or Vector) – Pointers to which Psi4 core class should be used in the construction.
  • copy (bool, optional) – Copy the data if True, return a view otherwise
  • dense (bool, optional) – Converts irreped Psi4 objects to diagonally blocked dense arrays if True. Returns a list of arrays otherwise.
Returns:

array – Returns either a list of np.array’s or the base array depending on options.

Return type:

ndarray or list of ndarray

Notes

This is a generalized function to convert a Psi4 object to a NumPy array

Examples

>>> data = psi4.Matrix(3, 3)
>>> data.to_array()
[[ 0.  0.  0.]
 [ 0.  0.  0.]
 [ 0.  0.  0.]]
to_serial()

Converts an object with a .nph accessor to a serialized dictionary

trace(self: psi4.core.Matrix) → float

Returns the trace of the matrix

transform(*args, **kwargs)

Overloaded function.

  1. transform(self: psi4.core.Matrix, transformer: psi4.core.Matrix) -> None

Transform this matrix with transformer

  1. transform(self: psi4.core.Matrix, a: psi4.core.Matrix, transformer: psi4.core.Matrix) -> None

Transform A with transformer

transpose(self: psi4.core.Matrix) → psi4.core.Matrix

Creates a new matrix that is the transpose of this matrix

transpose_this(self: psi4.core.Matrix) → None

Transpose the matrix in-place

static triplet(A, B, C, transA, transB, transC)
vector_dot(self: psi4.core.Matrix, rhs: psi4.core.Matrix) → float

Returns the vector dot product of this with rhs

zero(self: psi4.core.Matrix) → None

Zero all elements of the matrix

zero_diagonal(self: psi4.core.Matrix) → None

Zero the diagonal of the matrix

zero_lower(self: psi4.core.Matrix) → None

Zero the lower triangle

zero_upper(self: psi4.core.Matrix) → None

Zero the upper triangle

class psi4.core.MatrixFactory

Bases: pybind11_builtins.pybind11_object

Creates Matrix objects

create_matrix(*args, **kwargs)

Overloaded function.

  1. create_matrix(self: psi4.core.MatrixFactory) -> psi4.core.Matrix

Returns a new matrix object with default dimensions

  1. create_matrix(self: psi4.core.MatrixFactory, arg0: str) -> psi4.core.Matrix

Returns a new Matrix object named name with default dimensions

class psi4.core.MemDFJK

Bases: psi4.core.JK

docstring

C_add(self: psi4.core.JK, arg0: psi4.core.Matrix) → None
C_clear(self: psi4.core.JK) → None
C_left_add(self: psi4.core.JK, arg0: psi4.core.Matrix) → None
C_right_add(self: psi4.core.JK, arg0: psi4.core.Matrix) → None
D(self: psi4.core.JK) → List[psi4.core.Matrix]
J(self: psi4.core.JK) → List[psi4.core.Matrix]
K(self: psi4.core.JK) → List[psi4.core.Matrix]
basisset(self: psi4.core.JK) → psi4.core.BasisSet
static build(orbital_basis, aux=None, jk_type=None, do_wK=None, memory=None)

Constructs a Psi4 JK object from an input basis.

Parameters:
  • orbital_basis (BasisSet) – Orbital basis to use in the JK object.
  • aux (BasisSet, optional) – Optional auxiliary basis set for density-fitted tensors. Defaults to the DF_BASIS_SCF if set, otherwise the correspond JKFIT basis to the passed in orbital_basis.
  • jk_type (str, optional) – Type of JK object to build (DF, Direct, PK, etc). Defaults to the current global SCF_TYPE option.
Returns:

Uninitialized JK object.

Return type:

JK

Example

jk = psi4.core.JK.build(bas) jk.set_memory(int(5e8)) # 4GB of memory jk.initialize()

jk.C_left_add(matirx) jk.compute() jk.C_clear()

build_JK(*args, **kwargs)

Overloaded function.

  1. build_JK(arg0: psi4.core.BasisSet, arg1: psi4.core.BasisSet) -> psi4.core.JK
  2. build_JK(arg0: psi4.core.BasisSet, arg1: psi4.core.BasisSet, arg2: bool, arg3: int) -> psi4.core.JK
compute(self: psi4.core.JK) → None
dfh(self: psi4.core.MemDFJK) → psi::DFHelper

Return the DFHelper object.

finalize(self: psi4.core.JK) → None
initialize(self: psi4.core.JK) → None
memory_estimate(self: psi4.core.JK) → int
name(self: psi4.core.JK) → str
print_header(self: psi4.core.JK) → None

docstring

set_cutoff(self: psi4.core.JK, arg0: float) → None
set_do_J(self: psi4.core.JK, arg0: bool) → None
set_do_K(self: psi4.core.JK, arg0: bool) → None
set_do_wK(self: psi4.core.JK, arg0: bool) → None
set_memory(self: psi4.core.JK, arg0: int) → None
set_omega(self: psi4.core.JK, arg0: float) → None
set_omp_nthread(self: psi4.core.JK, arg0: int) → None
set_print(self: psi4.core.JK, arg0: int) → None
wK(self: psi4.core.JK) → List[psi4.core.Matrix]
class psi4.core.MintsHelper

Bases: pybind11_builtins.pybind11_object

Computes integrals

ao_3coverlap(*args, **kwargs)

Overloaded function.

  1. ao_3coverlap(self: psi4.core.MintsHelper) -> psi4.core.Matrix

3 Center overlap integrals

  1. ao_3coverlap(self: psi4.core.MintsHelper, bs1: psi::BasisSet, bs2: psi::BasisSet, bs3: psi::BasisSet) -> psi4.core.Matrix

3 Center overalp integrals

ao_angular_momentum(self: psi4.core.MintsHelper) → List[psi4.core.Matrix]

Vector AO angular momentum integrals

ao_dipole(self: psi4.core.MintsHelper) → List[psi4.core.Matrix]

Vector AO dipole integrals

ao_dkh(self: psi4.core.MintsHelper, arg0: int) → psi4.core.Matrix

AO dkh integrals

ao_ecp(*args, **kwargs)

Overloaded function.

  1. ao_ecp(self: psi4.core.MintsHelper) -> psi4.core.Matrix

AO basis effective core potential integrals.

  1. ao_ecp(self: psi4.core.MintsHelper, arg0: psi::BasisSet, arg1: psi::BasisSet) -> psi4.core.Matrix

AO basis effective core potential integrals.

ao_efp_multipole_potential(self: psi4.core.MintsHelper, origin: List[float]=[0.0, 0.0, 0.0], deriv: int=0) → List[psi4.core.Matrix]

Vector AO EFP multipole integrals

ao_erf_eri(self: psi4.core.MintsHelper, omega: float, factory: psi4.core.IntegralFactory=None) → psi4.core.Matrix

AO ERF integrals

ao_eri(*args, **kwargs)

Overloaded function.

  1. ao_eri(self: psi4.core.MintsHelper, factory: psi4.core.IntegralFactory=None) -> psi4.core.Matrix

AO ERI integrals

  1. ao_eri(self: psi4.core.MintsHelper, bs1: psi::BasisSet, bs2: psi::BasisSet, bs3: psi::BasisSet, bs4: psi::BasisSet) -> psi4.core.Matrix

AO ERI integrals

ao_eri_shell(self: psi4.core.MintsHelper, M: int, N: int, P: int, Q: int) → psi4.core.Matrix

AO ERI Shell

ao_f12(*args, **kwargs)

Overloaded function.

  1. ao_f12(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor) -> psi4.core.Matrix

AO F12 integrals

  1. ao_f12(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, bs1: psi::BasisSet, bs2: psi::BasisSet, bs3: psi::BasisSet, bs4: psi::BasisSet) -> psi4.core.Matrix

AO F12 integrals

ao_f12_double_commutator(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor) → psi4.core.Matrix

AO F12 double commutator integrals

ao_f12_scaled(*args, **kwargs)

Overloaded function.

  1. ao_f12_scaled(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor) -> psi4.core.Matrix

AO F12 intgerals

  1. ao_f12_scaled(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, bs1: psi::BasisSet, bs2: psi::BasisSet, bs3: psi::BasisSet, bs4: psi::BasisSet) -> psi4.core.Matrix

AO F12 intgerals

ao_f12_squared(*args, **kwargs)

Overloaded function.

  1. ao_f12_squared(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor) -> psi4.core.Matrix

AO F12 squared integrals

  1. ao_f12_squared(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, bs1: psi::BasisSet, bs2: psi::BasisSet, bs3: psi::BasisSet, bs4: psi::BasisSet) -> psi4.core.Matrix

AO F12 squared integrals

ao_f12g12(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor) → psi4.core.Matrix

AO F12G12 integrals

ao_kinetic(*args, **kwargs)

Overloaded function.

  1. ao_kinetic(self: psi4.core.MintsHelper) -> psi4.core.Matrix

AO basis kinetic integrals

  1. ao_kinetic(self: psi4.core.MintsHelper, arg0: psi::BasisSet, arg1: psi::BasisSet) -> psi4.core.Matrix

AO mixed basis kinetic integrals

ao_multipole_potential(self: psi4.core.MintsHelper, origin: List[float]=[0.0, 0.0, 0.0], max_k: int=0, deriv: int=0) → List[psi4.core.Matrix]

Vector AO multipole potential integrals

ao_nabla(self: psi4.core.MintsHelper) → List[psi4.core.Matrix]

Vector AO nabla integrals

ao_oei_deriv1(self: psi4.core.MintsHelper, arg0: str, arg1: int) → List[psi4.core.Matrix]

Gradient of AO basis OEI integrals: returns (3 * natoms) matrices

ao_oei_deriv2(self: psi4.core.MintsHelper, arg0: str, arg1: int, arg2: int) → List[psi4.core.Matrix]

Hessian of AO basis OEI integrals: returns (3 * natoms)^2 matrices

ao_overlap(*args, **kwargs)

Overloaded function.

  1. ao_overlap(self: psi4.core.MintsHelper) -> psi4.core.Matrix

AO basis overlap integrals

  1. ao_overlap(self: psi4.core.MintsHelper, arg0: psi::BasisSet, arg1: psi::BasisSet) -> psi4.core.Matrix

AO mixed basis overlap integrals

ao_potential(*args, **kwargs)

Overloaded function.

  1. ao_potential(self: psi4.core.MintsHelper) -> psi4.core.Matrix

AO potential integrals

  1. ao_potential(self: psi4.core.MintsHelper, arg0: psi::BasisSet, arg1: psi::BasisSet) -> psi4.core.Matrix

AO mixed basis potential integrals

ao_pvp(self: psi4.core.MintsHelper) → psi4.core.Matrix

AO pvp integrals

ao_quadrupole(self: psi4.core.MintsHelper) → List[psi4.core.Matrix]

Vector AO quadrupole integrals

ao_tei_deriv1(self: psi4.core.MintsHelper, atom: int, omega: float=0.0, factory: psi4.core.IntegralFactory=None) → List[psi4.core.Matrix]

Gradient of AO basis TEI integrals: returns (3 * natoms) matrices

ao_tei_deriv2(self: psi4.core.MintsHelper, arg0: int, arg1: int) → List[psi4.core.Matrix]

Hessian of AO basis TEI integrals: returns (3 * natoms)^2 matrices

ao_traceless_quadrupole(self: psi4.core.MintsHelper) → List[psi4.core.Matrix]

Vector AO traceless quadrupole integrals

basisset(self: psi4.core.MintsHelper) → psi::BasisSet

Returns the basis set being used

cdsalcs(self: psi4.core.MintsHelper, arg0: int, arg1: bool, arg2: bool) → psi4.core.CdSalcList

Returns a CdSalcList object

core_hamiltonian_grad(self: psi4.core.MintsHelper, arg0: psi4.core.Matrix) → psi4.core.Matrix

First nuclear derivative T + V + Perturb integrals

dipole_grad(self: psi4.core.MintsHelper, arg0: psi4.core.Matrix) → psi4.core.Matrix

First nuclear derivative dipole integrals

electric_field(self: psi4.core.MintsHelper, origin: List[float]=[0.0, 0.0, 0.0], deriv: int=0) → List[psi4.core.Matrix]

Vector electric field integrals

electric_field_value(self: psi4.core.MintsHelper, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → psi4.core.Matrix

Electric field expectation value at given sites

factory(self: psi4.core.MintsHelper) → psi4.core.MatrixFactory

Returns the Matrix factory being used

induction_operator(self: psi4.core.MintsHelper, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → psi4.core.Matrix

Induction operator, formed by contracting electric field integrals with dipole moments at given coordinates (needed for EFP and PE)

integral(self: psi4.core.MintsHelper) → psi4.core.IntegralFactory

Integral factory being used

integrals(self: psi4.core.MintsHelper) → None

Molecular integrals

integrals_erf(self: psi4.core.MintsHelper, w: float=-1.0) → None

ERF integrals

integrals_erfc(self: psi4.core.MintsHelper, w: float=-1.0) → None

ERFC integrals

kinetic_grad(self: psi4.core.MintsHelper, arg0: psi4.core.Matrix) → psi4.core.Matrix

First nuclear derivative kinetic integrals

mo_erf_eri(self: psi4.core.MintsHelper, omega: float, C1: psi4.core.Matrix, C2: psi4.core.Matrix, C3: psi4.core.Matrix, C4: psi4.core.Matrix) → psi4.core.Matrix

MO ERFC Omega Integrals

mo_eri(self: psi4.core.MintsHelper, C1: psi4.core.Matrix, C2: psi4.core.Matrix, C3: psi4.core.Matrix, C4: psi4.core.Matrix) → psi4.core.Matrix

MO ERI Integrals. Pass appropriate MO coefficients

mo_f12(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, C1: psi4.core.Matrix, C2: psi4.core.Matrix, C3: psi4.core.Matrix, C4: psi4.core.Matrix) → psi4.core.Matrix

MO F12 Integrals

mo_f12_double_commutator(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, C1: psi4.core.Matrix, C2: psi4.core.Matrix, C3: psi4.core.Matrix, C4: psi4.core.Matrix) → psi4.core.Matrix

MO F12 double commutator integrals

mo_f12_squared(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, C1: psi4.core.Matrix, C2: psi4.core.Matrix, C3: psi4.core.Matrix, C4: psi4.core.Matrix) → psi4.core.Matrix

MO F12 squared integrals

mo_f12g12(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, C1: psi4.core.Matrix, C2: psi4.core.Matrix, C3: psi4.core.Matrix, C4: psi4.core.Matrix) → psi4.core.Matrix

MO F12G12 integrals

mo_oei_deriv1(self: psi4.core.MintsHelper, arg0: str, arg1: int, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix) → List[psi4.core.Matrix]

Gradient of MO basis OEI integrals: returns (3 * natoms) matrices

mo_oei_deriv2(self: psi4.core.MintsHelper, arg0: str, arg1: int, arg2: int, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix) → List[psi4.core.Matrix]

Hessian of MO basis OEI integrals: returns (3 * natoms)^2 matrices

mo_spin_eri(self: psi4.core.MintsHelper, C1: psi4.core.Matrix, C2: psi4.core.Matrix) → psi4.core.Matrix

Symmetric MO Spin ERI Integrals

mo_tei_deriv1(self: psi4.core.MintsHelper, arg0: int, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix) → List[psi4.core.Matrix]

Gradient of MO basis TEI integrals: returns (3 * natoms) matrices

mo_tei_deriv2(self: psi4.core.MintsHelper, arg0: int, arg1: int, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix, arg5: psi4.core.Matrix) → List[psi4.core.Matrix]

Hessian of MO basis TEI integrals: returns (3 * natoms)^2 matrices

mo_transform(self: psi4.core.MintsHelper, Iso: psi4.core.Matrix, C1: psi4.core.Matrix, C2: psi4.core.Matrix, C3: psi4.core.Matrix, C4: psi4.core.Matrix) → psi4.core.Matrix

N^5 ao to mo transfrom, in memory

nbf(self: psi4.core.MintsHelper) → int

Returns the number of basis functions

one_electron_integrals(self: psi4.core.MintsHelper) → None

Standard one-electron integrals

overlap_grad(self: psi4.core.MintsHelper, arg0: psi4.core.Matrix) → psi4.core.Matrix

First nuclear derivative overlap integrals

perturb_grad(*args, **kwargs)

Overloaded function.

  1. perturb_grad(self: psi4.core.MintsHelper, arg0: psi4.core.Matrix) -> psi4.core.Matrix

First nuclear derivative perturb integrals

  1. perturb_grad(self: psi4.core.MintsHelper, arg0: psi4.core.Matrix, arg1: float, arg2: float, arg3: float) -> psi4.core.Matrix

First nuclear derivative perturb integrals

petite_list(self: psi4.core.MintsHelper) → psi::PetiteList

Returns petite list, which transforms AO basis functions to SO’s

petite_list1(self: psi4.core.MintsHelper, include_pure_transform: bool) → psi::PetiteList

Returns petite list which transforms AO basis functions to SO’s, setting argument to true is for Cartesian basis, false is for Spherical Harmonic basis

play(self: psi4.core.MintsHelper) → None

play function

potential_grad(self: psi4.core.MintsHelper, arg0: psi4.core.Matrix) → psi4.core.Matrix

First nuclear derivative potential integrals

set_print(self: psi4.core.MintsHelper, arg0: int) → None

Sets the print level

set_rel_basisset(self: psi4.core.MintsHelper, rel_basis: psi::BasisSet) → None

Sets the relativistic basis set

so_angular_momentum(self: psi4.core.MintsHelper) → List[psi4.core.Matrix]

Vector SO angular momentum integrals

so_dipole(self: psi4.core.MintsHelper) → List[psi4.core.Matrix]

Vector SO dipole integrals

so_dkh(self: psi4.core.MintsHelper, arg0: int) → psi4.core.Matrix

SO dkh integrals

so_ecp(self: psi4.core.MintsHelper) → psi4.core.Matrix

SO basis effective core potential integrals.

so_kinetic(self: psi4.core.MintsHelper) → psi4.core.Matrix

SO basis kinetic integrals

so_nabla(self: psi4.core.MintsHelper) → List[psi4.core.Matrix]

Vector SO nabla integrals

so_overlap(self: psi4.core.MintsHelper) → psi4.core.Matrix

SO basis overlap integrals

so_potential(self: psi4.core.MintsHelper, include_perturbations: bool=True) → psi4.core.Matrix

SO basis potential integrals

so_quadrupole(self: psi4.core.MintsHelper) → List[psi4.core.Matrix]

Vector SO quadrupole integrals

so_traceless_quadrupole(self: psi4.core.MintsHelper) → List[psi4.core.Matrix]

Vector SO traceless quadrupole integrals

sobasisset(self: psi4.core.MintsHelper) → psi::SOBasisSet

Returns the SO basis set being used

class psi4.core.MoldenWriter

Bases: pybind11_builtins.pybind11_object

Writes wavefunction information in molden format

write(self: psi4.core.MoldenWriter, filename: str, Ca: psi4.core.Matrix, Cb: psi4.core.Matrix, Ea: psi4.core.Vector, Eb: psi4.core.Vector, OccA: psi4.core.Vector, OccB: psi4.core.Vector, dovirtual: bool) → None

Writes wavefunction information in molden format

class psi4.core.MolecularGrid

Bases: pybind11_builtins.pybind11_object

docstring

blocks(self: psi4.core.MolecularGrid) → List[psi4.core.BlockOPoints]

Returns a list of blocks.

collocation_size(self: psi4.core.MolecularGrid) → int

Returns the total collocation size of all blocks.

max_functions(self: psi4.core.MolecularGrid) → int

Returns the maximum number of functions in a block.

max_points(self: psi4.core.MolecularGrid) → int

Returns the maximum number of points in a block.

npoints(self: psi4.core.MolecularGrid) → int

Returns the number of grid points.

orientation(self: psi4.core.MolecularGrid) → psi4.core.Matrix

Returns the orientation of the grid.

print(self: psi4.core.MolecularGrid, arg0: str, arg1: int) → None

Prints grid information.

class psi4.core.Molecule

Bases: pybind11_builtins.pybind11_object

Class to store the elements, coordinates, fragmentation pattern, basis sets, charge, multiplicity, etc. of a molecule.

B787(ref_mol, do_plot=False, verbose=1, atoms_map=False, run_resorting=False, mols_align=False, run_to_completion=False, uno_cutoff=0.001, run_mirror=False)[source]

Finds shift, rotation, and atom reordering of concern_mol that best aligns with ref_mol.

Wraps qcdb.align.B787() for qcdb.Molecule or psi4.core.Molecule. Employs the Kabsch, Hungarian, and Uno algorithms to exhaustively locate the best alignment for non-oriented, non-ordered structures.

Parameters:
  • concern_mol (qcdb.Molecule or psi4.core.Molecule) – Molecule of concern, to be shifted, rotated, and reordered into best coincidence with ref_mol.
  • ref_mol (qcdb.Molecule or psi4.core.Molecule) – Molecule to match.
  • atoms_map (bool, optional) – Whether atom1 of ref_mol corresponds to atom1 of concern_mol, etc. If true, specifying True can save much time.
  • mols_align (bool, optional) – Whether ref_mol and concern_mol have identical geometries by eye (barring orientation or atom mapping) and expected final RMSD = 0. If True, procedure is truncated when RMSD condition met, saving time.
  • do_plot (bool, optional) – Pops up a mpl plot showing before, after, and ref geometries.
  • run_to_completion (bool, optional) – Run reorderings to completion (past RMSD = 0) even if unnecessary because mols_align=True. Used to test worst-case timings.
  • run_resorting (bool, optional) – Run the resorting machinery even if unnecessary because atoms_map=True.
  • uno_cutoff (float, optional) – TODO
  • run_mirror (bool, optional) – Run alternate geometries potentially allowing best match to ref_mol from mirror image of concern_mol. Only run if system confirmed to be nonsuperimposable upon mirror reflection.
Returns:

First item is RMSD [A] between ref_mol and the optimally aligned geometry computed. Second item is a AlignmentMill namedtuple with fields (shift, rotation, atommap, mirror) that prescribe the transformation from concern_mol and the optimally aligned geometry. Third item is a crude charge-, multiplicity-, fragment-less Molecule at optimally aligned (and atom-ordered) geometry. Return type determined by concern_mol type.

Return type:

float, tuple, qcdb.Molecule or psi4.core.Molecule

BFS(seed_atoms=None, bond_threshold=1.2, return_arrays=False, return_molecules=False, return_molecule=False)[source]

Detect fragments among real atoms through a breadth-first search (BFS) algorithm.

Parameters:
  • self (qcdb.Molecule or psi4.core.Molecule) –
  • seed_atoms (list, optional) – List of lists of atoms (0-indexed) belonging to independent fragments. Useful to prompt algorithm or to define intramolecular fragments through border atoms. Example: [[1, 0], [2]]
  • bond_threshold (float, optional) – Factor beyond average of covalent radii to determine bond cutoff.
  • return_arrays (bool, optional) – If True, also return fragments as list of arrays.
  • return_molecules (bool, optional) – If True, also return fragments as list of Molecules.
  • return_molecule (bool, optional) – If True, also return one big Molecule with fragmentation encoded.
Returns:

  • bfs_map (list of lists) – Array of atom indices (0-indexed) of detected fragments.
  • bfs_arrays (tuple of lists of ndarray, optional) – geom, mass, elem info per-fragment. Only provided if return_arrays is True.
  • bfs_molecules (list of qcdb.Molecule or psi4.core.Molecule, optional) – List of molecules, each built from one fragment. Center and orientation of fragments is fixed so orientation info from self is not lost. Loses chgmult and ghost/dummy info from self and contains default chgmult. Only provided if return_molecules is True. Returned are of same type as self.
  • bfs_molecule (qcdb.Molecule or psi4.core.Molecule, optional) – Single molecule with same number of real atoms as self with atoms reordered into adjacent fragments and fragment markers inserted. Loses ghost/dummy info from self; keeps total charge but not total mult. Only provided if return_molecule is True. Returned is of same type as self.

Notes

Relies upon van der Waals radii and so faulty for close (especially
hydrogen-bonded) fragments. See seed_atoms.

Any existing fragmentation info/chgmult encoded in self is lost.

Original code from Michael S. Marshall, linear-scaling algorithm from Trent M. Parker, revamped by Lori A. Burns

Z(self: psi4.core.Molecule, arg0: int) → float

Nuclear charge of atom arg0 (0-indexed without dummies)

activate_all_fragments(self: psi4.core.Molecule) → None

Sets all fragments in the molecule to be active

add_atom(self: psi4.core.Molecule, Z: float, x: float, y: float, z: float, symbol: str, mass: float, charge: float, label: str, A: int) → None

Adds to self Molecule an atom with atomic number Z, Cartesian coordinates in Bohr (x, y, z), atomic symbol, mass, and charge, extended atomic label, and mass number A

atom_at_position(*args, **kwargs)

Overloaded function.

  1. atom_at_position(self: psi4.core.Molecule, coord: float, tol: float) -> int

Tests to see if an atom is at the position coord with a given tolerance tol

  1. atom_at_position(self: psi4.core.Molecule, coord: List[float[3]], tol: float) -> int

Tests to see if an atom is at the position coord with a given tolerance tol

basis_on_atom(self: psi4.core.Molecule, arg0: int) → str

Gets the label of the orbital basis set on a given atom arg0

center_of_mass(self: psi4.core.Molecule) → psi4.core.Vector3

Computes center of mass of molecule (does not translate molecule)

charge(self: psi4.core.Molecule, atom: int) → float

Gets charge of atom (0-indexed without dummies)

clone(self: psi4.core.Molecule) → psi4.core.Molecule

Returns a new Molecule identical to arg1

com_fixed(self: psi4.core.Molecule) → bool

Gets whether or not center of mass is fixed

comment(self: psi4.core.Molecule) → str

Gets molecule comment

connectivity(self: psi4.core.Molecule) → List[Tuple[int, int, float]]

Gets molecule connectivity

create_psi4_string_from_molecule(self: psi4.core.Molecule) → str

Gets a string re-expressing in input format the current state of the molecule.Contains Cartesian geometry info, fragmentation, charges and multiplicities, and any frame restriction.

deactivate_all_fragments(self: psi4.core.Molecule) → None

Sets all fragments in the molecule to be inactive

distance_matrix(self: psi4.core.Molecule) → psi4.core.Matrix

Returns Matrix of interatom distances

extract_subsets(*args, **kwargs)

Overloaded function.

  1. extract_subsets(self: psi4.core.Molecule, arg0: List[int], arg1: List[int]) -> psi4.core.Molecule

Returns copy of self with arg0 fragments Real and arg1 fragments Ghost

  1. extract_subsets(self: psi4.core.Molecule, arg0: List[int], arg1: int) -> psi4.core.Molecule

Returns copy of self with arg0 fragments Real and arg1 fragment Ghost

  1. extract_subsets(self: psi4.core.Molecule, arg0: int, arg1: List[int]) -> psi4.core.Molecule

Returns copy of self with arg0 fragment Real and arg1 fragments Ghost

  1. extract_subsets(self: psi4.core.Molecule, arg0: int, arg1: int) -> psi4.core.Molecule

Returns copy of self with arg0 fragment Real and arg1 fragment Ghost

  1. extract_subsets(self: psi4.core.Molecule, arg0: List[int]) -> psi4.core.Molecule

Returns copy of self with arg0 fragments Real

  1. extract_subsets(self: psi4.core.Molecule, arg0: int) -> psi4.core.Molecule

Returns copy of self with arg0 fragment Real

fZ(self: psi4.core.Molecule, arg0: int) → float

Nuclear charge of atom arg1 (0-indexed including dummies)

fcharge(self: psi4.core.Molecule, atom: int) → float

Gets charge of atom (0-indexed including dummies)

find_highest_point_group(self: psi4.core.Molecule, tolerance: float=1e-08) → psi4.core.PointGroup

Finds highest possible computational molecular point group

find_point_group(self: psi4.core.Molecule, tolerance: float=1e-08) → psi4.core.PointGroup

Finds computational molecular point group, user can override this with the symmetry keyword

fix_com(self: psi4.core.Molecule, arg0: bool) → None

Sets whether to fix the Cartesian position, or to translate to the C.O.M.

fix_orientation(self: psi4.core.Molecule, arg0: bool) → None

Fix the orientation at its current frame

flabel(self: psi4.core.Molecule, atom: int) → str

Gets the original label of the atom arg0 as given in the input file (C2, H4)(0-indexed including dummies)

fmass(self: psi4.core.Molecule, atom: int) → float

Gets mass of atom (0-indexed including dummies)

form_symmetry_information(self: psi4.core.Molecule, arg0: float) → None

Uses the point group object obtain by calling point_group()

format_molecule_for_mol()

Returns a string of Molecule formatted for mol2.

Written by Trent M. Parker 9 Jun 2014

classmethod from_arrays(geom=None, elea=None, elez=None, elem=None, mass=None, real=None, elbl=None, name=None, units='Angstrom', input_units_to_au=None, fix_com=None, fix_orientation=None, fix_symmetry=None, fragment_separators=None, fragment_charges=None, fragment_multiplicities=None, molecular_charge=None, molecular_multiplicity=None, comment=None, provenance=None, connectivity=None, missing_enabled_return='error', tooclose=0.1, zero_ghost_fragments=False, nonphysical=False, mtol=0.001, verbose=1, return_dict=False)

Construct Molecule from unvalidated arrays and variables.

Light wrapper around from_arrays() that is a full-featured constructor to dictionary representa- tion of Molecule. This follows one step further to return Molecule instance.

:param See from_arrays().:

Returns:
Return type:psi4.core.Molecule
from_dict(arg0: dict) → psi4.core.Molecule

Returns a new Molecule constructed from python dictionary. In progress: name and capabilities should not be relied upon

classmethod from_schema(molschema, return_dict=False, verbose=1)

Construct Molecule from non-Psi4 schema.

Light wrapper around from_arrays().

Parameters:
  • molschema (dict) – Dictionary form of Molecule following known schema.
  • return_dict (bool, optional) – Additionally return Molecule dictionary intermediate.
  • verbose (int, optional) – Amount of printing.
Returns:

  • mol (psi4.core.Molecule)
  • molrec (dict, optional) – Dictionary representation of instance. Only provided if return_dict is True.

classmethod from_string(molstr, dtype=None, name=None, fix_com=None, fix_orientation=None, fix_symmetry=None, return_dict=False, enable_qm=True, enable_efp=True, missing_enabled_return_qm='none', missing_enabled_return_efp='none', verbose=1)
fsymbol(self: psi4.core.Molecule, atom: int) → str

Gets the cleaned up label of atom (C2 => C, H4 = H) (0-indexed including dummies)

ftrue_atomic_number(self: psi4.core.Molecule, atom: int) → int

Gets atomic number of atom from element (0-indexed including dummies)

full_geometry(self: psi4.core.Molecule) → psi4.core.Matrix

Gets the geometry [Bohr] as a (Natom X 3) matrix of coordinates (including dummies)

full_pg_n(self: psi4.core.Molecule) → int

Gets n in Cnv, etc.; If there is no n (e.g. Td) it’s the highest-order rotation axis

fx(self: psi4.core.Molecule, arg0: int) → float

x position of atom arg0 (0-indexed including dummies in Bohr)

fy(self: psi4.core.Molecule, arg0: int) → float

y position of atom arg0 (0-indexed including dummies in Bohr)

fz(self: psi4.core.Molecule, arg0: int) → float

z position of atom arg0 (0-indexed including dummies in Bohr)

geometry(self: psi4.core.Molecule) → psi4.core.Matrix

Gets the geometry [Bohr] as a (Natom X 3) matrix of coordinates (excluding dummies)

get_fragment_charges(self: psi4.core.Molecule) → List[int]

Gets the charge of each fragment

get_fragment_multiplicities(self: psi4.core.Molecule) → List[int]

Gets the multiplicity of each fragment

get_fragment_types(self: psi4.core.Molecule) → List[str]

Returns a list describing how to handle each fragment {Real, Ghost, Absent}

get_fragments(self: psi4.core.Molecule) → List[Tuple[int, int]]

Returns list of pairs of atom ranges defining each fragment from parent molecule(fragments[frag_ind] = <Afirst,Alast+1>)

get_full_point_group(self: psi4.core.Molecule) → str

Gets point group name such as C3v or S8

get_full_point_group_with_n(self: psi4.core.Molecule) → str

Gets point group name such as Cnv or Sn

get_variable(self: psi4.core.Molecule, arg0: str) → float

Returns the value of variable arg0 in the structural variables list

inertia_tensor(self: psi4.core.Molecule) → psi4.core.Matrix

Returns intertial tensor

input_units_to_au(self: psi4.core.Molecule) → float

Returns unit conversion to [a0] for geometry

irrep_labels(self: psi4.core.Molecule) → List[str]

Returns Irreducible Representation symmetry labels

is_variable(self: psi4.core.Molecule, arg0: str) → bool

Checks if variable arg0 is in the structural variables list

label(self: psi4.core.Molecule, atom: int) → str

Gets the original label of the atom as given in the input file (C2, H4)(0-indexed without dummies)

mass(self: psi4.core.Molecule, atom: int) → float

Returns mass of atom (0-indexed)

mass_number(self: psi4.core.Molecule, arg0: int) → int

Mass number (A) of atom if known, else -1

molecular_charge(self: psi4.core.Molecule) → int

Gets the molecular charge

move_to_com(self: psi4.core.Molecule) → None

Moves molecule to center of mass

multiplicity(self: psi4.core.Molecule) → int

Gets the multiplicity (defined as 2Ms + 1)

nallatom(self: psi4.core.Molecule) → int

Number of real and dummy atoms

name(self: psi4.core.Molecule) → str

Gets molecule name

natom(self: psi4.core.Molecule) → int

Number of real atoms

nfragments(self: psi4.core.Molecule) → int

Gets the number of fragments in the molecule

nuclear_dipole(*args, **kwargs)

Overloaded function.

  1. nuclear_dipole(self: psi4.core.Molecule, arg0: psi4.core.Vector3) -> psi4.core.Vector3

Gets the nuclear contribution to the dipole, with respect to a specified origin atg0

  1. nuclear_dipole(self: psi4.core.Molecule) -> psi4.core.Vector3

Gets the nuclear contribution to the dipole, with respect to the origin

nuclear_repulsion_energy(self: psi4.core.Molecule, dipole_field: List[float[3]]=[0.0, 0.0, 0.0]) → float

Computes nuclear repulsion energy

nuclear_repulsion_energy_deriv1(self: psi4.core.Molecule, dipole_field: List[float[3]]=[0.0, 0.0, 0.0]) → psi4.core.Matrix

Returns first derivative of nuclear repulsion energy as a matrix (natom, 3)

nuclear_repulsion_energy_deriv2(self: psi4.core.Molecule) → psi4.core.Matrix

Returns second derivative of nuclear repulsion energy as a matrix (natom X 3, natom X 3)

orientation_fixed(self: psi4.core.Molecule) → bool

Get whether or not orientation is fixed

point_group(self: psi4.core.Molecule) → psi4.core.PointGroup

Returns the current point group object

print_bond_angles(self: psi4.core.Molecule) → None

Print the bond angle geometrical parameters

print_cluster(self: psi4.core.Molecule) → None

Prints the molecule in Cartesians in input units adding fragment separators

print_distances(self: psi4.core.Molecule) → None

Print the interatomic distance geometrical parameters

print_in_input_format(self: psi4.core.Molecule) → None

Prints the molecule as Cartesian or ZMatrix entries, just as inputted.

print_out(self: psi4.core.Molecule) → None

Prints the molecule in Cartesians in input units to output file

print_out_in_angstrom(self: psi4.core.Molecule) → None

Prints the molecule in Cartesians in Angstroms to output file

print_out_in_bohr(self: psi4.core.Molecule) → None

Prints the molecule in Cartesians in Bohr to output file

print_out_of_planes(self: psi4.core.Molecule) → None

Print the out-of-plane angle geometrical parameters to output file

print_rotational_constants(self: psi4.core.Molecule) → None

Print the rotational constants to output file

provenance(self: psi4.core.Molecule) → Dict[str, str]

Gets molecule provenance

reinterpret_coordentry(self: psi4.core.Molecule, arg0: bool) → None

Do reinterpret coordinate entries during update_geometry().

reset_point_group(self: psi4.core.Molecule, arg0: str) → None

Overrides symmetry from outside the molecule string

rotational_constants(self: psi4.core.Molecule) → psi4.core.Vector

Returns the rotational constants [cm^-1] of the molecule

rotational_symmetry_number(self: psi4.core.Molecule) → int

Returns number of unique orientations of the rigid molecule that only interchange identical atoms

rotor_type(self: psi4.core.Molecule) → str

Returns rotor type, e.g. ‘RT_ATOM’ or ‘RT_SYMMETRIC_TOP’

run_dftd3(func=None, dashlvl=None, dashparam=None, dertype=None, verbose=1)[source]

Compute dispersion correction via Grimme’s DFTD3 program.

Parameters:
  • func (str, optional) – Name of functional (func only, func & disp, or disp only) for which to compute dispersion (e.g., blyp, BLYP-D2, blyp-d3bj, blyp-d3(bj), hf+d). Any or all parameters initialized from dashcoeff[dashlvl][func] can be overwritten via dashparam.
  • dashlvl (str, optional) – Name of dispersion correction to be applied (e.g., d, D2, d3(bj), das2010). Must be key in dashcoeff or “alias” or “formal” to one.
  • dashparam (dict, optional) – Values for the same keys as dashcoeff[dashlvl][‘default’] used to override any or all values initialized by func. Extra parameters will error.
  • dertype (int or str, optional) – Maximum derivative level at which to run DFTD3. For large molecules, energy-only calculations can be significantly more efficient. Influences return values, see below.
  • verbose (int, optional) – Amount of printing.
Returns:

  • energy (float) – When dertype=0, energy [Eh].
  • gradient (ndarray) – When dertype=1, (nat, 3) gradient [Eh/a0].
  • (energy, gradient) (tuple of float and ndarray) – When dertype=None, both energy [Eh] and (nat, 3) gradient [Eh/a0].

run_gcp(func=None, dertype=None, verbose=False)

Function to call Grimme’s GCP program https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/gcp/gcp to compute an a posteriori geometrical BSSE correction to self for several HF, generic DFT, and specific HF-3c and PBEh-3c method/basis combinations, func. Returns energy if dertype is 0, gradient if dertype is 1, else tuple of energy and gradient if dertype unspecified. The gcp executable must be independently compiled and found in PATH or 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(self: psi4.core.Molecule) → str

Saves the string of an XYZ file to arg2

save_string_xyz_file(self: psi4.core.Molecule) → str

Saves an XYZ file to arg2

save_xyz_file(self: psi4.core.Molecule, arg0: str, arg1: bool) → None

Saves an XYZ file to arg0

schoenflies_symbol(self: psi4.core.Molecule) → str

Returns the Schoenflies symbol

scramble(do_shift=True, do_rotate=True, do_resort=True, deflection=1.0, do_mirror=False, do_plot=False, run_to_completion=False, run_resorting=False, verbose=1)[source]

Tester for B787 by shifting, rotating, and atom shuffling ref_mol and checking that the aligner returns the opposite transformation.

Parameters:
  • ref_mol (qcdb.Molecule or psi4.core.Molecule) – Molecule to perturb.
  • do_shift (bool or array-like, optional) – Whether to generate a random atom shift on interval [-3, 3) in each dimension (True) or leave at current origin. To shift by a specified vector, supply a 3-element list.
  • do_rotate (bool or array-like, optional) – Whether to generate a random 3D rotation according to algorithm of Arvo. To rotate by a specified matrix, supply a 9-element list of lists.
  • do_resort (bool or array-like, optional) – Whether to shuffle atoms (True) or leave 1st atom 1st, etc. (False). To specify shuffle, supply a nat-element list of indices.
  • deflection (float, optional) – If do_rotate, how random a rotation: 0.0 is no change, 0.1 is small perturbation, 1.0 is completely random.
  • do_mirror (bool, optional) – Whether to construct the mirror image structure by inverting y-axis.
  • do_plot (bool, optional) – Pops up a mpl plot showing before, after, and ref geometries.
  • run_to_completion (bool, optional) – By construction, scrambled systems are fully alignable (final RMSD=0). Even so, True turns off the mechanism to stop when RMSD reaches zero and instead proceed to worst possible time.
  • run_resorting (bool, optional) – Even if atoms not shuffled, test the resorting machinery.
  • verbose (int, optional) – Print level.
Returns:

Return type:

None

set_active_fragment(self: psi4.core.Molecule, arg0: int) → None

Sets the specified fragment arg0 to be Real

set_active_fragments(self: psi4.core.Molecule, arg0: List[int]) → None

Sets the specified list arg0 of fragments to be Real

set_basis_all_atoms(self: psi4.core.Molecule, arg0: str, arg1: str) → None

Sets basis set arg0 to all atoms

set_basis_by_label(self: psi4.core.Molecule, arg0: str, arg1: str, arg2: str) → None

Sets basis set arg1 to all atoms with label (e.g., H4) arg0

set_basis_by_symbol(self: psi4.core.Molecule, arg0: str, arg1: str, arg2: str) → None

Sets basis set arg1 to all atoms with symbol (e.g., H) arg0

set_comment(self: psi4.core.Molecule, arg0: str) → None

Sets molecule comment

set_connectivity(self: psi4.core.Molecule, arg0: List[Tuple[int, int, float]]) → None

Sets molecule connectivity

set_full_geometry(self: psi4.core.Molecule, arg0: psi4.core.Matrix) → None

Sets the geometry, given a (Natom X 3) matrix arg0 of coordinates (in Bohr) (including dummies

set_geometry(self: psi4.core.Molecule, arg0: psi4.core.Matrix) → None

Sets the geometry, given a (Natom X 3) matrix arg0 of coordinates [a0] (excluding dummies)

set_ghost_fragment(self: psi4.core.Molecule, arg0: int) → None

Sets the specified fragment arg0 to be Ghost

set_ghost_fragments(self: psi4.core.Molecule, arg0: List[int]) → None

Sets the specified list arg0 of fragments to be Ghost

set_input_units_to_au(self: psi4.core.Molecule, arg0: float) → None

Sets unit conversion to [a0] for geometry

set_mass(self: psi4.core.Molecule, atom: int, mass: float) → None

Sets mass of atom (0-indexed) to mass (good for isotopic substitutions)

set_molecular_charge(self: psi4.core.Molecule, arg0: int) → None

Change the overall molecular charge. Setting in initial molecule string or constructor preferred.

set_multiplicity(self: psi4.core.Molecule, arg0: int) → None

Change the multiplicity (defined as 2S + 1). Setting in initial molecule string or constructor preferred.

set_name(self: psi4.core.Molecule, arg0: str) → None

Sets molecule name

set_nuclear_charge(self: psi4.core.Molecule, arg0: int, arg1: float) → None

Set the nuclear charge of the given atom arg0 to the value arg1 (primarily for ECP).

set_point_group(self: psi4.core.Molecule, arg0: psi4.core.PointGroup) → None

Sets the molecular point group to the point group object arg0

set_provenance(self: psi4.core.Molecule, arg0: Dict[str, str]) → None

Sets molecule provenance

set_units(self: psi4.core.Molecule, arg0: psi4.core.GeometryUnits) → None

Sets units (Angstrom or Bohr) used to define the geometry. Imposes Psi4 physical constants conversion for input_units_to_au.

set_variable(self: psi4.core.Molecule, arg0: str, arg1: float) → None

Sets the value arg1 to the variable arg0 in the list of structure variables, then calls update_geometry()

symbol(self: psi4.core.Molecule, atom: int) → str

Gets the cleaned up label of atom (C2 => C, H4 = H) (0-indexed without dummies)

symmetrize(self: psi4.core.Molecule, arg0: float) → None

Finds the highest point Abelian point group within the specified tolerance, and forces the geometry to have that symmetry.

symmetry_from_input(self: psi4.core.Molecule) → str

Returns the symmetry specified in the input

to_arrays(dummy=False, ghost_as_dummy=False)[source]

Exports coordinate info into NumPy arrays.

Parameters:
  • dummy (bool, optional) – Whether or not to include dummy atoms in returned arrays.
  • ghost_as_dummy (bool, optional) – Whether or not to treat ghost atoms as dummies.
Returns:

  • geom, mass, elem, elez, uniq (ndarray, ndarray, ndarray, ndarray, ndarray) – (nat, 3) geometry [a0]. (nat,) mass [u]. (nat,) element symbol. (nat,) atomic number. (nat,) hash of element symbol and mass. Note that coordinate, orientation, and element information is preserved but fragmentation, chgmult, and dummy/ghost is lost.
  • Usage
  • —–
  • geom, mass, elem, elez, uniq = molinstance.to_arrays()

to_dict(force_c1=False, force_units=False, np_out=True)[source]

Serializes instance into Molecule dictionary.

to_schema(dtype, units='Bohr')[source]

Serializes instance into dictionary according to schema dtype.

to_string(dtype, units=None, atom_format=None, ghost_format=None, width=17, prec=12)[source]

Format a string representation of QM molecule.

translate(self: psi4.core.Molecule, arg0: psi4.core.Vector3) → None

Translates molecule by arg0

true_atomic_number(self: psi4.core.Molecule, atom: int) → int

Gets atomic number of atom from element (0-indexed without dummies)

units(self: psi4.core.Molecule) → str

Returns units used to define the geometry, i.e. ‘Angstrom’ or ‘Bohr’

update_geometry(self: psi4.core.Molecule) → None

Reevaluates the geometry with current variable values, orientation directives, etc. by clearing the atoms list and rebuilding it. Idempotent. Use liberally.Must be called after initial Molecule definition by string.

x(self: psi4.core.Molecule, arg0: int) → float

x position [Bohr] of atom arg0 (0-indexed without dummies)

xyz(self: psi4.core.Molecule, i: int) → psi4.core.Vector3

Return the Vector3 for atom i (0-indexed without dummies)

y(self: psi4.core.Molecule, arg0: int) → float

y position [Bohr] of atom arg0 (0-indexed without dummies)

z(self: psi4.core.Molecule, arg0: int) → float

z position [Bohr] of atom arg0 (0-indexed without dummies)

class psi4.core.MultipoleInt

Bases: psi4.core.OneBodyAOInt

Computes arbitrary-order multipole integrals

basis

The basis set on center one

basis1

The basis set on center one

basis2

The basis set on center two

compute_shell(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

Compute integrals between basis functions in the given shell pair

origin

The origin about which the one body ints are being computed.

class psi4.core.MultipoleSymmetry

Bases: pybind11_builtins.pybind11_object

docstring

create_matrices(self: psi4.core.MultipoleSymmetry, arg0: str) → List[psi4.core.Matrix]

docstring

class psi4.core.NBOWriter

Bases: pybind11_builtins.pybind11_object

The Natural Bond Orbital Writer

write(self: psi4.core.NBOWriter, filename: str) → None

Write the natural bond orbitals to a file

class psi4.core.NablaInt

Bases: psi4.core.OneBodyAOInt

Computes nabla integrals

basis

The basis set on center one

basis1

The basis set on center one

basis2

The basis set on center two

compute_shell(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

Compute integrals between basis functions in the given shell pair

origin

The origin about which the one body ints are being computed.

class psi4.core.OEProp

Bases: psi4.core.TaskListComputer

docstring

Exvals(self: psi4.core.OEProp) → List[float]

The x component of the field (in a.u.) at each grid point

Eyvals(self: psi4.core.OEProp) → List[float]

The y component of the field (in a.u.) at each grid point

Ezvals(self: psi4.core.OEProp) → List[float]

The z component of the field (in a.u.) at each grid point

Vvals(self: psi4.core.OEProp) → List[float]

The electrostatic potential (in a.u.) at each grid point

add(self: psi4.core.OEProp, arg0: str) → None

docstring

clear(self: psi4.core.OEProp) → None

docstring

compute(self: psi4.core.OEProp) → None

docstring

set_Da_ao(self: psi4.core.OEProp, Da: psi::Matrix, symmetry: int=0) → None

docstring

set_Da_mo(self: psi4.core.OEProp, arg0: psi::Matrix) → None

docstring

set_Da_so(self: psi4.core.OEProp, arg0: psi::Matrix) → None

docstring

set_Db_ao(self: psi4.core.OEProp, Db: psi::Matrix, symmetry: int=0) → None

docstring

set_Db_mo(self: psi4.core.OEProp, arg0: psi::Matrix) → None

docstring

set_Db_so(self: psi4.core.OEProp, arg0: psi::Matrix) → None

docstring

set_title(self: psi4.core.TaskListComputer, arg0: str) → None

docstring

valid_methods = ['DIPOLE', 'QUADRUPOLE', 'MULLIKEN_CHARGES', 'LOWDIN_CHARGES', 'WIBERG_LOWDIN_INDICES', 'MAYER_INDICES', 'MAYER_INDICES', 'MO_EXTENTS', 'GRID_FIELD', 'GRID_ESP', 'ESP_AT_NUCLEI', 'NO_OCCUPATIONS']
class psi4.core.OneBodyAOInt

Bases: pybind11_builtins.pybind11_object

Basis class for all one-electron integrals

basis

The basis set on center one

basis1

The basis set on center one

basis2

The basis set on center two

compute_shell(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

Compute integrals between basis functions in the given shell pair

origin

The origin about which the one body ints are being computed.

class psi4.core.Options

Bases: pybind11_builtins.pybind11_object

docstring

add_array(self: psi4.core.Options, arg0: str) → None

add array option

add_bool(self: psi4.core.Options, arg0: str, arg1: bool) → None

add bool option

add_int(self: psi4.core.Options, arg0: str, arg1: int) → None

add int option

add_str(self: psi4.core.Options, arg0: str, arg1: str, arg2: str) → None

add string option

add_str_i(self: psi4.core.Options, arg0: str, arg1: str, arg2: str) → None

add string option

get_bool(self: psi4.core.Options, arg0: str) → bool

get boolean option

get_current_module(self: psi4.core.Options) → str

gets current module

get_double(self: psi4.core.Options, arg0: str) → float

get double option

get_int(self: psi4.core.Options, arg0: str) → int

get integer option

get_int_vector(self: psi4.core.Options, arg0: str) → List[int]

get int vector option

get_str(*args, **kwargs)

Overloaded function.

  1. get_str(self: psi4.core.Options, arg0: str) -> str

get string option

  1. get_str(self: psi4.core.Options, arg0: str) -> str

get string option

print_global_options(self: psi4.core.Options) → None

print the global, cross-module options

print_module_options(self: psi4.core.Options) → None

print global and local options prepared for current module

read_globals(self: psi4.core.Options) → bool

expert

set_array(self: psi4.core.Options, arg0: str, arg1: str) → None

set array option

set_bool(self: psi4.core.Options, arg0: str, arg1: str, arg2: bool) → None

set bool option

set_current_module(self: psi4.core.Options, arg0: str) → None

sets arg0 (all CAPS) as current module

set_double(self: psi4.core.Options, arg0: str, arg1: str, arg2: float) → None

set double option

set_int(self: psi4.core.Options, arg0: str, arg1: str, arg2: int) → None

set int option

set_read_globals(self: psi4.core.Options, arg0: bool) → None

expert

set_str(self: psi4.core.Options, arg0: str, arg1: str, arg2: str) → None

set string option

set_str_i(self: psi4.core.Options, arg0: str, arg1: str, arg2: str) → None

set string option

validate_options(self: psi4.core.Options) → None

validate options for arg0 module

class psi4.core.OrbitalSpace

Bases: pybind11_builtins.pybind11_object

Contains information about the orbitals

C(self: psi4.core.OrbitalSpace) → psi4.core.Matrix

MO coefficient matrix, AO->MO or SO->MO transformation matrix

basisset(self: psi4.core.OrbitalSpace) → psi::BasisSet

The AO basis set used to create C

build_cabs_space(orb_space: psi4.core.OrbitalSpace, ri_space: psi4.core.OrbitalSpace, linear_tol: float) → psi4.core.OrbitalSpace

Given two spaces, it projects out one space from the other and returns the new spaces The first argument (orb_space) is the space to project out. The returned space will be orthogonal to this The second argument (ri_space) is the space that is being projected on. The returned space = this space - orb_space The third argument is the tolerance for linear dependencies

build_ri_space(molecule: psi::Molecule, obs_key: str, aux_key: str, lindep_tol: float) → psi4.core.OrbitalSpace

Given two basis sets, it merges the basis sets and then constructs an orthogonalized space with the same span. Linearly dependent orbitals are thrown out. The first argument, molecule, is the molecule to construct the basis for The second argument, obs_key, is the option keyword for orbital basis set ‘BASIS’ The third argument, aux_key, is the option keyword for auxiliery basis set ‘DF_BASIS_MP2’ The fourth argument, lindep_tol, is the tolerance for linear dependencies

dim(self: psi4.core.OrbitalSpace) → psi4.core.Dimension

MO dimensions

evals(self: psi4.core.OrbitalSpace) → psi4.core.Vector

Corresponding eigenvalues of the C matrix

id(self: psi4.core.OrbitalSpace) → str

Unique identifier

integral(self: psi4.core.OrbitalSpace) → psi4.core.IntegralFactory

The integral factory used to create C

name(self: psi4.core.OrbitalSpace) → str

Name of the orbital space

nirrep(self: psi4.core.OrbitalSpace) → int

Returns number of irreps

print_out(self: psi4.core.OrbitalSpace) → None

Print information about the orbital space to the output file

class psi4.core.OverlapInt

Bases: psi4.core.OneBodyAOInt

Computes overlap integrals

basis

The basis set on center one

basis1

The basis set on center one

basis2

The basis set on center two

compute_shell(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

Compute integrals between basis functions in the given shell pair

origin

The origin about which the one body ints are being computed.

class psi4.core.PMLocalizer

Bases: psi4.core.Localizer

Performs Pipek-Mezey orbital localization

L

Localized orbital coefficients

U

Orbital rotation matrix

build(arg0: str, arg1: psi4.core.BasisSet, arg2: psi4.core.Matrix) → psi4.core.Localizer

Build the localization scheme

converged

Did the localization procedure converge?

localize(self: psi4.core.Localizer) → None

Perform the localization procedure

class psi4.core.PetiteList

Bases: pybind11_builtins.pybind11_object

Handles symmetry transformations

aotoso(self: psi4.core.PetiteList) → psi4.core.Matrix

Return the AO->SO coefficient matrix

print(self: psi4.core.PetiteList, arg0: str) → None

Print to outfile

sotoao(self: psi4.core.PetiteList) → psi4.core.Matrix

Return the SO->AO coefficient matrix

class psi4.core.PointFunctions

Bases: psi4.core.BasisFunctions

docstring

ansatz(self: psi4.core.PointFunctions) → int

docstring

basis_values(self: psi4.core.BasisFunctions) → Dict[str, psi4.core.Matrix]

docstring

compute_functions(self: psi4.core.BasisFunctions, arg0: psi::BlockOPoints) → None

docstring

compute_points(self: psi4.core.PointFunctions, block: psi::BlockOPoints, force_compute: bool=True) → None

docstring

deriv(self: psi4.core.BasisFunctions) → int

docstring

max_functions(self: psi4.core.BasisFunctions) → int

docstring

max_points(self: psi4.core.BasisFunctions) → int

docstring

orbital_values(self: psi4.core.PointFunctions) → Dict[str, psi4.core.Matrix]

docstring

point_values(self: psi4.core.PointFunctions) → Dict[str, psi4.core.Vector]

docstring

print_out(self: psi4.core.PointFunctions, out_fname: str='outfile', print: int=2) → None

docstring

set_ansatz(self: psi4.core.PointFunctions, arg0: int) → None

docstring

set_deriv(self: psi4.core.BasisFunctions, arg0: int) → None

docstring

set_pointers(*args, **kwargs)

Overloaded function.

  1. set_pointers(self: psi4.core.PointFunctions, arg0: psi4.core.Matrix) -> None

docstring

  1. set_pointers(self: psi4.core.PointFunctions, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) -> None

docstring

class psi4.core.PointGroup

Bases: pybind11_builtins.pybind11_object

Contains information about the point group

bits(self: psi4.core.PointGroup) → int

Return the bit representation of the point group

char_table(self: psi4.core.PointGroup) → psi::CharacterTable

Return the CharacterTable of the point group

full_name(self: psi4.core.PointGroup) → str

Return the Schoenflies symbol with direction

order(self: psi4.core.PointGroup) → int

Return the order of the point group

symbol(self: psi4.core.PointGroup) → str

Returns Schoenflies symbol for point group

class psi4.core.PotentialInt

Bases: psi4.core.OneBodyAOInt

Computes potential integrals

basis

The basis set on center one

basis1

The basis set on center one

basis2

The basis set on center two

compute_shell(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

Compute integrals between basis functions in the given shell pair

origin

The origin about which the one body ints are being computed.

class psi4.core.PrimitiveType

Bases: pybind11_builtins.pybind11_object

May be Normalized or Unnormalized

Normalized = PrimitiveType.Normalized
Unnormalized = PrimitiveType.Unnormalized
class psi4.core.Prop

Bases: pybind11_builtins.pybind11_object

docstring

class psi4.core.PseudospectralInt

Bases: psi4.core.OneBodyAOInt

Computes pseudospectral integrals

basis

The basis set on center one

basis1

The basis set on center one

basis2

The basis set on center two

compute_shell(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

Compute integrals between basis functions in the given shell pair

origin

The origin about which the one body ints are being computed.

class psi4.core.PsiReturnType

Bases: pybind11_builtins.pybind11_object

docstring

Balk = PsiReturnType.Balk
EndLoop = PsiReturnType.EndLoop
Failure = PsiReturnType.Failure
Success = PsiReturnType.Success
class psi4.core.QuadrupoleInt

Bases: psi4.core.OneBodyAOInt

Computes quadrupole integrals

basis

The basis set on center one

basis1

The basis set on center one

basis2

The basis set on center two

compute_shell(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

Compute integrals between basis functions in the given shell pair

origin

The origin about which the one body ints are being computed.

class psi4.core.RHF

Bases: psi4.core.HF

docstring

Ca(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Orbitals.

Ca_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix

Returns the requested Alpha Orbital subset.

Cb(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Orbitals.

Cb_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix

Returns the requested Beta Orbital subset.

Da(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Density Matrix.

Da_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the requested Alpha Density subset.

Db(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Density Matrix.

Db_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the requested Beta Density subset.

Fa(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Fock Matrix.

Fa_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the Alpha Fock Matrix in the requested basis (AO,SO).

Fb(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Fock Matrix.

Fb_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the Beta Fock Matrix in the requested basis (AO,SO).

H(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the ‘Core’ Matrix (Potential + Kinetic) Integrals.

MOM_excited_

Are we to do excited-state MOM?

MOM_performed_

MOM performed current iteration?

PCM_enabled(self: psi4.core.Wavefunction) → bool

Whether running a PCM calculation

S(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the One-electron Overlap Matrix.

V_potential(self: psi4.core.HF) → psi4.core.VBase

Returns the internal DFT V object.

Va(self: psi4.core.HF) → psi4.core.Matrix

Returns the Alpha Kohn-Sham Potential Matrix.

Vb(self: psi4.core.HF) → psi4.core.Matrix

Returns the Beta Kohn-Sham Potential Matrix.

X(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Lagrangian Matrix.

alpha_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace

docstring

aotoso(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Atomic Orbital to Symmetry Orbital transformer.

array_variable(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns copy of the requested (case-insensitive) Matrix QC variable.

array_variables(self: psi4.core.Wavefunction) → Dict[str, psi4.core.Matrix]

Returns the dictionary of all Matrix QC variables.

arrays()
atomic_point_charges(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the set atomic point charges.

attempt_number_

Current macroiteration (1-indexed) for stability analysis

basis_projection(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Dimension, arg2: psi4.core.BasisSet, arg3: psi4.core.BasisSet) → psi4.core.Matrix

Projects a orbital matrix from one basis to another.

basisset(self: psi4.core.Wavefunction) → psi4.core.BasisSet

Returns the current orbital basis.

beta_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace

docstring

static build(mol, basis=None)
c1_deep_copy(self: psi4.core.RHF, basis: psi4.core.BasisSet) → psi4.core.RHF

Returns a new wavefunction with internal data converted to C_1 symmetry, using pre-c1-constructed BasisSet basis

check_phases(self: psi4.core.HF) → None

docstring

clear_external_potentials(self: psi4.core.HF) → None

Clear private external_potentials list

compute_E(self: psi4.core.HF) → float

docstring

compute_energy()

Base class Wavefunction requires this function. Here it is simply a wrapper around initialize(), iterations(), finalize_energy(). It returns the SCF energy computed by finalize_energy().

compute_gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Computes the gradient of the Wavefunction

compute_hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix

Computes the Hessian of the Wavefunction.

compute_initial_E(self: psi4.core.HF) → float

docstring

compute_orbital_gradient(self: psi4.core.HF, arg0: bool, arg1: int) → float

docstring

compute_spin_contamination(self: psi4.core.HF) → None

docstring

cphf_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix]) → List[psi4.core.Matrix]

CPHF Hessian-vector prodcuts (4 * J - K - K.T).

cphf_converged(self: psi4.core.HF) → bool

Adds occupied guess alpha orbitals.

cphf_solve(self: psi4.core.HF, x_vec: List[psi4.core.Matrix], conv_tol: float, max_iter: int, print_lvl: int=2) → List[psi4.core.Matrix]

Solves the CPHF equations for a given set of x vectors.

damping_update(self: psi4.core.HF, arg0: float) → None

docstring

deep_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

Deep copies the internal data.

del_array_variable(self: psi4.core.Wavefunction, arg0: str) → int

Removes the requested (case-insensitive) Matrix QC variable.

del_scalar_variable(self: psi4.core.Wavefunction, arg0: str) → int

Removes the requested (case-insensitive) double QC variable.

del_variable(key)
density_fitted(self: psi4.core.Wavefunction) → bool

Returns whether this wavefunction was obtained using density fitting or not.

diis(self: psi4.core.HF) → bool

docstring

diis_enabled_

docstring

diis_manager(self: psi4.core.HF) → psi4.core.DIISManager

docstring

diis_start_

docstring

doccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of doubly occupied orbitals per irrep.

efzc(self: psi4.core.Wavefunction) → float

Returns the frozen-core energy

energy(self: psi4.core.Wavefunction) → float

Returns the Wavefunction’s energy.

epsilon_a(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the Alpha Eigenvalues.

epsilon_a_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector

Returns the requested Alpha Eigenvalues subset.

epsilon_b(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the Beta Eigenvalues.

epsilon_b_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector

Returns the requested Beta Eigenvalues subset.

esp_at_nuclei(self: psi4.core.Wavefunction) → psi4.core.Vector

returns electrostatic potentials at nuclei

finalize(self: psi4.core.HF) → None

Cleans up the the Wavefunction’s temporary data.

finalize_energy()

Performs stability analysis and calls back SCF with new guess if needed, Returns the SCF energy. This function should be called once orbitals are ready for energy/property computations, usually after iterations() is called.

find_occupation(self: psi4.core.HF) → None

docstring

force_doccpi(self: psi4.core.Wavefunction, arg0: psi4.core.Dimension) → None

Specialized expert use only. Sets the number of doubly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

force_soccpi(self: psi4.core.Wavefunction, arg0: psi4.core.Dimension) → None

Specialized expert use only. Sets the number of singly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

form_C(self: psi4.core.HF) → None

Forms the Orbital Matrices from the current Fock Matrices.

form_D(self: psi4.core.HF) → None

Forms the Density Matrices from the current Orbitals Matrices

form_F(self: psi4.core.HF) → None

Forms the F matrix.

form_G(self: psi4.core.HF) → None

Forms the G matrix.

form_H(self: psi4.core.HF) → None

Forms the core Hamiltonian

form_Shalf(self: psi4.core.HF) → None

Forms the S^1/2 matrix

form_V(self: psi4.core.HF) → None

Form the Kohn-Sham Potential Matrices from the current Density Matrices

form_initial_C(self: psi4.core.HF) → None

Forms the initial Orbital Matrices from the current Fock Matrices.

form_initial_F(self: psi4.core.HF) → None

Forms the initial F matrix.

frac_performed_

Frac performed current iteration?

frac_renormalize(self: psi4.core.HF) → None

docstring

frequencies()
static from_file(wfn_data)

Summary

Parameters:wfn_data (str or dict) – If a str reads a Wavefunction from a disk otherwise, assumes the data is passed in.
Returns:A deserialized Wavefunction object
Return type:Wavefunction
frzcpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of frozen core orbitals per irrep.

frzvpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of frozen virtual orbitals per irrep.

functional(self: psi4.core.HF) → psi4.core.SuperFunctional

Returns the internal DFT Superfunctional.

get_array(key)
get_basisset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.BasisSet

Returns the requested auxiliary basis.

get_dipole_field_strength(self: psi4.core.Wavefunction) → List[float[3]]

Returns a vector of length 3, containing the x, y, and z dipole field strengths.

get_energies(self: psi4.core.HF, arg0: str) → float

docstring

get_print(self: psi4.core.Wavefunction) → int

Get the print level of the Wavefunction.

get_scratch_filename(filenumber)

Given a wavefunction and a scratch file number, canonicalizes the name so that files can be consistently written and read

get_variable(key)
gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunction’s gradient.

guess(self: psi4.core.HF) → None

Forms the guess (guarantees C, D, and E)

guess_Ca(self: psi4.core.HF, arg0: psi4.core.Matrix) → None

Sets the guess Alpha Orbital Matrix

guess_Cb(self: psi4.core.HF, arg0: psi4.core.Matrix) → None

Sets the guess Beta Orbital Matrix

has_array_variable(self: psi4.core.Wavefunction, arg0: str) → bool

Is the Matrix QC variable (case-insensitive) set?

has_scalar_variable(self: psi4.core.Wavefunction, arg0: str) → bool

Is the double QC variable (case-insensitive) set?

has_variable(key)
hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunction’s Hessian.

initialize()

Specialized initialization, compute integrals and does everything to prepare for iterations

initialize_gtfock_jk(self: psi4.core.HF) → None

Sets up a GTFock JK object

initialize_jk(memory, jk=None)
initialized_diis_manager_

docstring

iteration_

docstring

iterations(e_conv=None, d_conv=None)
jk(self: psi4.core.HF) → psi4.core.JK

Returns the internal JK object.

legacy_frequencies()
mo_extents(self: psi4.core.Wavefunction) → List[psi4.core.Vector]

returns the wavefunction’s electronic orbital extents.

molecule(self: psi4.core.Wavefunction) → psi4.core.Molecule

Returns the Wavefunction’s molecule.

nalpha(self: psi4.core.Wavefunction) → int

Number of Alpha electrons.

nalphapi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of alpha orbitals per irrep.

name(self: psi4.core.Wavefunction) → str

The level of theory this wavefunction corresponds to.

nbeta(self: psi4.core.Wavefunction) → int

Number of Beta electrons.

nbetapi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of beta orbitals per irrep.

nfrzc(self: psi4.core.Wavefunction) → int

Number of frozen core electrons.

nirrep(self: psi4.core.Wavefunction) → int

Number of irreps in the system.

nmo(self: psi4.core.Wavefunction) → int

Number of molecule orbitals.

nmopi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of molecular orbitals per irrep.

no_occupations(self: psi4.core.Wavefunction) → List[List[Tuple[float, int, int]]]

returns the natural orbital occupations on the wavefunction.

nso(self: psi4.core.Wavefunction) → int

Number of symmetry orbitals.

nsopi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of symmetry orbitals per irrep.

occupation_a(self: psi4.core.HF) → psi4.core.Vector

Returns the Alpha occupation numbers.

occupation_b(self: psi4.core.HF) → psi4.core.Vector

Returns the Beta occupation numbers.

onel_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix]) → List[psi4.core.Matrix]

One-electron Hessian-vector products.

print_energies()
print_header(self: psi4.core.HF) → None

docstring

print_orbitals(self: psi4.core.HF) → None

docstring

print_preiterations()
push_back_external_potential(self: psi4.core.HF, V: psi4.core.Matrix) → None

Add an external potential to the private external_potentials list

reference_wavefunction(self: psi4.core.Wavefunction) → psi4.core.Wavefunction

Returns the reference wavefunction.

reset_occ_

Do reset the occupation after the guess to the inital occupation.

reset_occupation(self: psi4.core.HF) → None

docstring

rotate_orbitals(self: psi4.core.HF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → None

docstring

sad_

Do assume a non-idempotent density matrix and no orbitals after the guess.

same_a_b_dens(self: psi4.core.Wavefunction) → bool

Returns true if the alpha and beta densities are the same.

same_a_b_orbs(self: psi4.core.Wavefunction) → bool

Returns true if the alpha and beta orbitals are the same.

save_density_and_energy(self: psi4.core.HF) → None

docstring

scalar_variable(self: psi4.core.Wavefunction, arg0: str) → float

Returns the requested (case-insensitive) double QC variable.

scalar_variables(self: psi4.core.Wavefunction) → Dict[str, float]

Returns the dictionary of all double QC variables.

semicanonicalize(self: psi4.core.HF) → None

Semicanonicalizes the orbitals for ROHF.

set_array(key, val)
set_array_variable(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.Matrix) → None

Sets the requested (case-insensitive) Matrix QC variable. Syncs with Wavefunction.gradient_ or hessian_ if CURRENT GRADIENT or HESSIAN.

set_basisset(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.BasisSet) → None

Sets the requested auxiliary basis.

set_energies(self: psi4.core.HF, arg0: str, arg1: float) → None

docstring

set_energy(self: psi4.core.Wavefunction, arg0: float) → None

Sets the Wavefunction’s energy. Syncs with Wavefunction’s QC variable CURRENT ENERGY.

set_external_potential(self: psi4.core.Wavefunction, arg0: psi4.core.ExternalPotential) → None

Sets the requested external potential.

set_frequencies(val)
set_gradient(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None

Sets the Wavefunction’s gradient. Syncs with Wavefunction’s QC variable CURRENT GRADIENT.

set_hessian(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None

Sets the Wavefunction’s Hessian. Syncs with Wavefunction’s QC variable CURRENT HESSIAN.

set_jk(self: psi4.core.HF, arg0: psi4.core.JK) → None

Sets the internal JK object !expert.

set_legacy_frequencies(self: psi4.core.Wavefunction, arg0: psi4.core.Vector) → None

Sets the frequencies of the Hessian.

set_name(self: psi4.core.Wavefunction, arg0: str) → None

Sets the level of theory this wavefunction corresponds to.

set_print(self: psi4.core.Wavefunction, arg0: int) → None

Sets the print level of the Wavefunction.

set_reference_wavefunction(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

docstring

set_sad_basissets(self: psi4.core.HF, arg0: List[psi4.core.BasisSet]) → None

Sets the Superposition of Atomic Densities basisset.

set_sad_fitting_basissets(self: psi4.core.HF, arg0: List[psi4.core.BasisSet]) → None

Sets the Superposition of Atomic Densities density-fitted basisset.

set_scalar_variable(self: psi4.core.Wavefunction, arg0: str, arg1: float) → None

Sets the requested (case-insensitive) double QC variable. Syncs with Wavefunction.energy_ if CURRENT ENERGY.

set_variable(key, val)
shallow_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

Copies the pointers to the internal data.

sobasisset(self: psi4.core.Wavefunction) → psi4.core.SOBasisSet

Returns the symmetry orbitals basis.

soccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of singly occupied orbitals per irrep.

soscf_update(self: psi4.core.HF, arg0: float, arg1: int, arg2: int, arg3: int) → int

Computes a second-order SCF update.

stability_analysis(self: psi4.core.HF) → bool

Assess wfn stability and correct if requested

to_file(filename=None)

Converts a Wavefunction object to a base class

Parameters:
  • wfn (Wavefunction) – A Wavefunction or inherited class
  • filename (None, optional) – An optional filename to write the data to
Returns:

A dictionary and NumPy representation of the Wavefunction.

Return type:

dict

twoel_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix], arg1: bool, arg2: str) → List[psi4.core.Matrix]

Two-electron Hessian-vector products

variable(key)
variables()
class psi4.core.RKSFunctions

Bases: psi4.core.PointFunctions

docstring

ansatz(self: psi4.core.PointFunctions) → int

docstring

basis_values(self: psi4.core.BasisFunctions) → Dict[str, psi4.core.Matrix]

docstring

compute_functions(self: psi4.core.BasisFunctions, arg0: psi::BlockOPoints) → None

docstring

compute_points(self: psi4.core.PointFunctions, block: psi::BlockOPoints, force_compute: bool=True) → None

docstring

deriv(self: psi4.core.BasisFunctions) → int

docstring

max_functions(self: psi4.core.BasisFunctions) → int

docstring

max_points(self: psi4.core.BasisFunctions) → int

docstring

orbital_values(self: psi4.core.PointFunctions) → Dict[str, psi4.core.Matrix]

docstring

point_values(self: psi4.core.PointFunctions) → Dict[str, psi4.core.Vector]

docstring

print_out(self: psi4.core.PointFunctions, out_fname: str='outfile', print: int=2) → None

docstring

set_ansatz(self: psi4.core.PointFunctions, arg0: int) → None

docstring

set_deriv(self: psi4.core.BasisFunctions, arg0: int) → None

docstring

set_pointers(*args, **kwargs)

Overloaded function.

  1. set_pointers(self: psi4.core.PointFunctions, arg0: psi4.core.Matrix) -> None

docstring

  1. set_pointers(self: psi4.core.PointFunctions, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) -> None

docstring

class psi4.core.ROHF

Bases: psi4.core.HF

docstring

Ca(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Orbitals.

Ca_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix

Returns the requested Alpha Orbital subset.

Cb(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Orbitals.

Cb_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix

Returns the requested Beta Orbital subset.

Da(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Density Matrix.

Da_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the requested Alpha Density subset.

Db(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Density Matrix.

Db_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the requested Beta Density subset.

Fa(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Fock Matrix.

Fa_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the Alpha Fock Matrix in the requested basis (AO,SO).

Fb(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Fock Matrix.

Fb_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the Beta Fock Matrix in the requested basis (AO,SO).

H(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the ‘Core’ Matrix (Potential + Kinetic) Integrals.

MOM_excited_

Are we to do excited-state MOM?

MOM_performed_

MOM performed current iteration?

PCM_enabled(self: psi4.core.Wavefunction) → bool

Whether running a PCM calculation

S(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the One-electron Overlap Matrix.

V_potential(self: psi4.core.HF) → psi4.core.VBase

Returns the internal DFT V object.

Va(self: psi4.core.HF) → psi4.core.Matrix

Returns the Alpha Kohn-Sham Potential Matrix.

Vb(self: psi4.core.HF) → psi4.core.Matrix

Returns the Beta Kohn-Sham Potential Matrix.

X(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Lagrangian Matrix.

alpha_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace

docstring

aotoso(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Atomic Orbital to Symmetry Orbital transformer.

array_variable(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns copy of the requested (case-insensitive) Matrix QC variable.

array_variables(self: psi4.core.Wavefunction) → Dict[str, psi4.core.Matrix]

Returns the dictionary of all Matrix QC variables.

arrays()
atomic_point_charges(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the set atomic point charges.

attempt_number_

Current macroiteration (1-indexed) for stability analysis

basis_projection(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Dimension, arg2: psi4.core.BasisSet, arg3: psi4.core.BasisSet) → psi4.core.Matrix

Projects a orbital matrix from one basis to another.

basisset(self: psi4.core.Wavefunction) → psi4.core.BasisSet

Returns the current orbital basis.

beta_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace

docstring

static build(mol, basis=None)
c1_deep_copy(self: psi4.core.ROHF, basis: psi4.core.BasisSet) → psi4.core.ROHF

Returns a new wavefunction with internal data converted to C_1 symmetry, using pre-c1-constructed BasisSet basis

check_phases(self: psi4.core.HF) → None

docstring

clear_external_potentials(self: psi4.core.HF) → None

Clear private external_potentials list

compute_E(self: psi4.core.HF) → float

docstring

compute_energy()

Base class Wavefunction requires this function. Here it is simply a wrapper around initialize(), iterations(), finalize_energy(). It returns the SCF energy computed by finalize_energy().

compute_gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Computes the gradient of the Wavefunction

compute_hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix

Computes the Hessian of the Wavefunction.

compute_initial_E(self: psi4.core.HF) → float

docstring

compute_orbital_gradient(self: psi4.core.HF, arg0: bool, arg1: int) → float

docstring

compute_spin_contamination(self: psi4.core.HF) → None

docstring

cphf_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix]) → List[psi4.core.Matrix]

CPHF Hessian-vector prodcuts (4 * J - K - K.T).

cphf_converged(self: psi4.core.HF) → bool

Adds occupied guess alpha orbitals.

cphf_solve(self: psi4.core.HF, x_vec: List[psi4.core.Matrix], conv_tol: float, max_iter: int, print_lvl: int=2) → List[psi4.core.Matrix]

Solves the CPHF equations for a given set of x vectors.

damping_update(self: psi4.core.HF, arg0: float) → None

docstring

deep_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

Deep copies the internal data.

del_array_variable(self: psi4.core.Wavefunction, arg0: str) → int

Removes the requested (case-insensitive) Matrix QC variable.

del_scalar_variable(self: psi4.core.Wavefunction, arg0: str) → int

Removes the requested (case-insensitive) double QC variable.

del_variable(key)
density_fitted(self: psi4.core.Wavefunction) → bool

Returns whether this wavefunction was obtained using density fitting or not.

diis(self: psi4.core.HF) → bool

docstring

diis_enabled_

docstring

diis_manager(self: psi4.core.HF) → psi4.core.DIISManager

docstring

diis_start_

docstring

doccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of doubly occupied orbitals per irrep.

efzc(self: psi4.core.Wavefunction) → float

Returns the frozen-core energy

energy(self: psi4.core.Wavefunction) → float

Returns the Wavefunction’s energy.

epsilon_a(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the Alpha Eigenvalues.

epsilon_a_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector

Returns the requested Alpha Eigenvalues subset.

epsilon_b(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the Beta Eigenvalues.

epsilon_b_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector

Returns the requested Beta Eigenvalues subset.

esp_at_nuclei(self: psi4.core.Wavefunction) → psi4.core.Vector

returns electrostatic potentials at nuclei

finalize(self: psi4.core.HF) → None

Cleans up the the Wavefunction’s temporary data.

finalize_energy()

Performs stability analysis and calls back SCF with new guess if needed, Returns the SCF energy. This function should be called once orbitals are ready for energy/property computations, usually after iterations() is called.

find_occupation(self: psi4.core.HF) → None

docstring

force_doccpi(self: psi4.core.Wavefunction, arg0: psi4.core.Dimension) → None

Specialized expert use only. Sets the number of doubly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

force_soccpi(self: psi4.core.Wavefunction, arg0: psi4.core.Dimension) → None

Specialized expert use only. Sets the number of singly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

form_C(self: psi4.core.HF) → None

Forms the Orbital Matrices from the current Fock Matrices.

form_D(self: psi4.core.HF) → None

Forms the Density Matrices from the current Orbitals Matrices

form_F(self: psi4.core.HF) → None

Forms the F matrix.

form_G(self: psi4.core.HF) → None

Forms the G matrix.

form_H(self: psi4.core.HF) → None

Forms the core Hamiltonian

form_Shalf(self: psi4.core.HF) → None

Forms the S^1/2 matrix

form_V(self: psi4.core.HF) → None

Form the Kohn-Sham Potential Matrices from the current Density Matrices

form_initial_C(self: psi4.core.HF) → None

Forms the initial Orbital Matrices from the current Fock Matrices.

form_initial_F(self: psi4.core.HF) → None

Forms the initial F matrix.

frac_performed_

Frac performed current iteration?

frac_renormalize(self: psi4.core.HF) → None

docstring

frequencies()
static from_file(wfn_data)

Summary

Parameters:wfn_data (str or dict) – If a str reads a Wavefunction from a disk otherwise, assumes the data is passed in.
Returns:A deserialized Wavefunction object
Return type:Wavefunction
frzcpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of frozen core orbitals per irrep.

frzvpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of frozen virtual orbitals per irrep.

functional(self: psi4.core.HF) → psi4.core.SuperFunctional

Returns the internal DFT Superfunctional.

get_array(key)
get_basisset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.BasisSet

Returns the requested auxiliary basis.

get_dipole_field_strength(self: psi4.core.Wavefunction) → List[float[3]]

Returns a vector of length 3, containing the x, y, and z dipole field strengths.

get_energies(self: psi4.core.HF, arg0: str) → float

docstring

get_print(self: psi4.core.Wavefunction) → int

Get the print level of the Wavefunction.

get_scratch_filename(filenumber)

Given a wavefunction and a scratch file number, canonicalizes the name so that files can be consistently written and read

get_variable(key)
gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunction’s gradient.

guess(self: psi4.core.HF) → None

Forms the guess (guarantees C, D, and E)

guess_Ca(self: psi4.core.HF, arg0: psi4.core.Matrix) → None

Sets the guess Alpha Orbital Matrix

guess_Cb(self: psi4.core.HF, arg0: psi4.core.Matrix) → None

Sets the guess Beta Orbital Matrix

has_array_variable(self: psi4.core.Wavefunction, arg0: str) → bool

Is the Matrix QC variable (case-insensitive) set?

has_scalar_variable(self: psi4.core.Wavefunction, arg0: str) → bool

Is the double QC variable (case-insensitive) set?

has_variable(key)
hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunction’s Hessian.

initialize()

Specialized initialization, compute integrals and does everything to prepare for iterations

initialize_gtfock_jk(self: psi4.core.HF) → None

Sets up a GTFock JK object

initialize_jk(memory, jk=None)
initialized_diis_manager_

docstring

iteration_

docstring

iterations(e_conv=None, d_conv=None)
jk(self: psi4.core.HF) → psi4.core.JK

Returns the internal JK object.

legacy_frequencies()
moFa(self: psi4.core.ROHF) → psi4.core.Matrix

docstring

moFb(self: psi4.core.ROHF) → psi4.core.Matrix

docstring

moFeff(self: psi4.core.ROHF) → psi4.core.Matrix

docstring

mo_extents(self: psi4.core.Wavefunction) → List[psi4.core.Vector]

returns the wavefunction’s electronic orbital extents.

molecule(self: psi4.core.Wavefunction) → psi4.core.Molecule

Returns the Wavefunction’s molecule.

nalpha(self: psi4.core.Wavefunction) → int

Number of Alpha electrons.

nalphapi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of alpha orbitals per irrep.

name(self: psi4.core.Wavefunction) → str

The level of theory this wavefunction corresponds to.

nbeta(self: psi4.core.Wavefunction) → int

Number of Beta electrons.

nbetapi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of beta orbitals per irrep.

nfrzc(self: psi4.core.Wavefunction) → int

Number of frozen core electrons.

nirrep(self: psi4.core.Wavefunction) → int

Number of irreps in the system.

nmo(self: psi4.core.Wavefunction) → int

Number of molecule orbitals.

nmopi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of molecular orbitals per irrep.

no_occupations(self: psi4.core.Wavefunction) → List[List[Tuple[float, int, int]]]

returns the natural orbital occupations on the wavefunction.

nso(self: psi4.core.Wavefunction) → int

Number of symmetry orbitals.

nsopi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of symmetry orbitals per irrep.

occupation_a(self: psi4.core.HF) → psi4.core.Vector

Returns the Alpha occupation numbers.

occupation_b(self: psi4.core.HF) → psi4.core.Vector

Returns the Beta occupation numbers.

onel_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix]) → List[psi4.core.Matrix]

One-electron Hessian-vector products.

print_energies()
print_header(self: psi4.core.HF) → None

docstring

print_orbitals(self: psi4.core.HF) → None

docstring

print_preiterations()
push_back_external_potential(self: psi4.core.HF, V: psi4.core.Matrix) → None

Add an external potential to the private external_potentials list

reference_wavefunction(self: psi4.core.Wavefunction) → psi4.core.Wavefunction

Returns the reference wavefunction.

reset_occ_

Do reset the occupation after the guess to the inital occupation.

reset_occupation(self: psi4.core.HF) → None

docstring

rotate_orbitals(self: psi4.core.HF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → None

docstring

sad_

Do assume a non-idempotent density matrix and no orbitals after the guess.

same_a_b_dens(self: psi4.core.Wavefunction) → bool

Returns true if the alpha and beta densities are the same.

same_a_b_orbs(self: psi4.core.Wavefunction) → bool

Returns true if the alpha and beta orbitals are the same.

save_density_and_energy(self: psi4.core.HF) → None

docstring

scalar_variable(self: psi4.core.Wavefunction, arg0: str) → float

Returns the requested (case-insensitive) double QC variable.

scalar_variables(self: psi4.core.Wavefunction) → Dict[str, float]

Returns the dictionary of all double QC variables.

semicanonicalize(self: psi4.core.HF) → None

Semicanonicalizes the orbitals for ROHF.

set_array(key, val)
set_array_variable(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.Matrix) → None

Sets the requested (case-insensitive) Matrix QC variable. Syncs with Wavefunction.gradient_ or hessian_ if CURRENT GRADIENT or HESSIAN.

set_basisset(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.BasisSet) → None

Sets the requested auxiliary basis.

set_energies(self: psi4.core.HF, arg0: str, arg1: float) → None

docstring

set_energy(self: psi4.core.Wavefunction, arg0: float) → None

Sets the Wavefunction’s energy. Syncs with Wavefunction’s QC variable CURRENT ENERGY.

set_external_potential(self: psi4.core.Wavefunction, arg0: psi4.core.ExternalPotential) → None

Sets the requested external potential.

set_frequencies(val)
set_gradient(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None

Sets the Wavefunction’s gradient. Syncs with Wavefunction’s QC variable CURRENT GRADIENT.

set_hessian(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None

Sets the Wavefunction’s Hessian. Syncs with Wavefunction’s QC variable CURRENT HESSIAN.

set_jk(self: psi4.core.HF, arg0: psi4.core.JK) → None

Sets the internal JK object !expert.

set_legacy_frequencies(self: psi4.core.Wavefunction, arg0: psi4.core.Vector) → None

Sets the frequencies of the Hessian.

set_name(self: psi4.core.Wavefunction, arg0: str) → None

Sets the level of theory this wavefunction corresponds to.

set_print(self: psi4.core.Wavefunction, arg0: int) → None

Sets the print level of the Wavefunction.

set_reference_wavefunction(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

docstring

set_sad_basissets(self: psi4.core.HF, arg0: List[psi4.core.BasisSet]) → None

Sets the Superposition of Atomic Densities basisset.

set_sad_fitting_basissets(self: psi4.core.HF, arg0: List[psi4.core.BasisSet]) → None

Sets the Superposition of Atomic Densities density-fitted basisset.

set_scalar_variable(self: psi4.core.Wavefunction, arg0: str, arg1: float) → None

Sets the requested (case-insensitive) double QC variable. Syncs with Wavefunction.energy_ if CURRENT ENERGY.

set_variable(key, val)
shallow_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

Copies the pointers to the internal data.

sobasisset(self: psi4.core.Wavefunction) → psi4.core.SOBasisSet

Returns the symmetry orbitals basis.

soccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of singly occupied orbitals per irrep.

soscf_update(self: psi4.core.HF, arg0: float, arg1: int, arg2: int, arg3: int) → int

Computes a second-order SCF update.

stability_analysis(self: psi4.core.HF) → bool

Assess wfn stability and correct if requested

to_file(filename=None)

Converts a Wavefunction object to a base class

Parameters:
  • wfn (Wavefunction) – A Wavefunction or inherited class
  • filename (None, optional) – An optional filename to write the data to
Returns:

A dictionary and NumPy representation of the Wavefunction.

Return type:

dict

twoel_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix], arg1: bool, arg2: str) → List[psi4.core.Matrix]

Two-electron Hessian-vector products

variable(key)
variables()
class psi4.core.SADGuess

Bases: pybind11_builtins.pybind11_object

docstring

Ca(self: psi4.core.SADGuess) → psi4.core.Matrix
Cb(self: psi4.core.SADGuess) → psi4.core.Matrix
Da(self: psi4.core.SADGuess) → psi4.core.Matrix
Db(self: psi4.core.SADGuess) → psi4.core.Matrix
build_SAD(arg0: psi4.core.BasisSet, arg1: List[psi4.core.BasisSet]) → psi4.core.SADGuess
compute_guess(self: psi4.core.SADGuess) → None
set_atomic_fit_bases(self: psi4.core.SADGuess, arg0: List[psi4.core.BasisSet]) → None
set_debug(self: psi4.core.SADGuess, arg0: int) → None
set_print(self: psi4.core.SADGuess, arg0: int) → None
class psi4.core.SOBasisSet

Bases: pybind11_builtins.pybind11_object

An SOBasis object describes the transformation from an atomic orbital basis to a symmetry orbital basis.

petite_list(self: psi4.core.SOBasisSet) → psi4.core.PetiteList

Return the PetiteList object used in creating this SO basis

class psi4.core.SOMCSCF

Bases: pybind11_builtins.pybind11_object

docstring

Ck(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → psi4.core.Matrix
H_approx_diag(self: psi4.core.SOMCSCF) → psi4.core.Matrix
approx_solve(self: psi4.core.SOMCSCF) → psi4.core.Matrix
compute_AFock(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix
compute_Hk(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix
compute_Q(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix
compute_Qk(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix) → psi4.core.Matrix
current_AFock(self: psi4.core.SOMCSCF) → psi4.core.Matrix
current_IFock(self: psi4.core.SOMCSCF) → psi4.core.Matrix
current_ci_energy(self: psi4.core.SOMCSCF) → float
current_docc_energy(self: psi4.core.SOMCSCF) → float
current_total_energy(self: psi4.core.SOMCSCF) → float
form_rotation_matrix(self: psi4.core.SOMCSCF, x: psi4.core.Matrix, order: int=2) → psi4.core.Matrix
gradient(self: psi4.core.SOMCSCF) → psi4.core.Matrix
gradient_rms(self: psi4.core.SOMCSCF) → float
rhf_energy(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → float
solve(self: psi4.core.SOMCSCF, arg0: int, arg1: float, arg2: bool) → psi4.core.Matrix
update(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix) → None
zero_redundant(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → None
class psi4.core.SalcComponent

Bases: pybind11_builtins.pybind11_object

Component of a Cartesian displacement SALC in the basis of atomic displacements.

atom

The index of the atom being displaced. 0-indexed.

coef

The coefficient of the displacement

xyz

The direction of the displacement, given by x as 0, y as 1, z as 2.

class psi4.core.SaveType

Bases: pybind11_builtins.pybind11_object

The layout of the matrix for saving

Full = SaveType.Full
LowerTriangle = SaveType.LowerTriangle
SubBlocks = SaveType.SubBlocks
class psi4.core.ShellInfo

Bases: pybind11_builtins.pybind11_object

class psi4.core.Slice

Bases: pybind11_builtins.pybind11_object

Slicing for Matrix and Vector objects

begin(self: psi4.core.Slice) → psi4.core.Dimension

Get the first element of this slice

end(self: psi4.core.Slice) → psi4.core.Dimension

Get the past-the-end element of this slice

class psi4.core.SuperFunctional

Bases: pybind11_builtins.pybind11_object

docstring

XC_build(arg0: str, arg1: bool) → psi4.core.SuperFunctional

Builds a SuperFunctional from a XC string.

add_c_functional(self: psi4.core.SuperFunctional, arg0: psi::Functional) → None

Add a correlation Functional.

add_x_functional(self: psi4.core.SuperFunctional, arg0: psi::Functional) → None

Add a exchange Functional.

allocate(self: psi4.core.SuperFunctional) → None

Allocates the vectors, should be called after ansatz or npoint changes.

ansatz(self: psi4.core.SuperFunctional) → int

SuperFunctional rung.

blank() → psi4.core.SuperFunctional

Initialize a blank SuperFunctional.

c_alpha(self: psi4.core.SuperFunctional) → float

Amount of MP2 correlation.

c_functional(self: psi4.core.SuperFunctional, arg0: str) → psi::Functional

Returns the desired C Functional.

c_functionals(self: psi4.core.SuperFunctional) → List[psi::Functional]

Returns all C Functionals.

c_omega(self: psi4.core.SuperFunctional) → float

Range-seperated correlation parameter.

c_os_alpha(self: psi4.core.SuperFunctional) → float

Amount of SS MP2 correlation.

c_ss_alpha(self: psi4.core.SuperFunctional) → float

Amount of OS MP2 correlation.

citation(self: psi4.core.SuperFunctional) → str

SuperFunctional citation.

compute_functional(self: psi4.core.SuperFunctional, arg0: Dict[str, psi4.core.Vector], arg1: int) → Dict[str, psi4.core.Vector]

Computes the SuperFunctional.

deriv(self: psi4.core.SuperFunctional) → int

Maximum derivative to compute.

description(self: psi4.core.SuperFunctional) → str

The description of the SuperFunctional

grac_alpha(self: psi4.core.SuperFunctional) → float

GRAC Alpha.

grac_beta(self: psi4.core.SuperFunctional) → float

GRAC Beta.

grac_shift(self: psi4.core.SuperFunctional) → float

Shift of the bulk potenital.

is_c_hybrid(self: psi4.core.SuperFunctional) → bool

Requires MP2 correlation?

is_c_lrc(self: psi4.core.SuperFunctional) → bool

Contains range-seperated correlation?

is_c_scs_hybrid(self: psi4.core.SuperFunctional) → bool

Requires SCS-MP2 correlation?

is_gga(self: psi4.core.SuperFunctional) → bool

Is this a GGA?

is_libxc_func(self: psi4.core.SuperFunctional) → bool

A full SuperFunctional definition from LibXC.

is_meta(self: psi4.core.SuperFunctional) → bool

Is this a MGGA?

is_x_hybrid(self: psi4.core.SuperFunctional) → bool

Requires exact exchange?

is_x_lrc(self: psi4.core.SuperFunctional) → bool

Contains range-seperated exchange?

max_points(self: psi4.core.SuperFunctional) → int

Maximum number of grid points per block.

name(self: psi4.core.SuperFunctional) → str

The name of the SuperFunctional.

needs_grac(self: psi4.core.SuperFunctional) → bool

Does this functional need GRAC.

needs_vv10(self: psi4.core.SuperFunctional) → bool

Does this functional need VV10 dispersion.

needs_xc(self: psi4.core.SuperFunctional) → bool

Does this functional need XC quantities.

print_detail(self: psi4.core.SuperFunctional, arg0: int) → None

Prints all SuperFunctional information.

print_out(self: psi4.core.SuperFunctional) → None

Prints out functional details.

set_c_alpha(self: psi4.core.SuperFunctional, arg0: float) → None

Sets the amount of MP2 correlation.

set_c_omega(self: psi4.core.SuperFunctional, arg0: float) → None

Sets the range-seperation correlation parameter.

set_c_os_alpha(self: psi4.core.SuperFunctional, arg0: float) → None

Sets the amount of OS MP2 correlation.

set_c_ss_alpha(self: psi4.core.SuperFunctional, arg0: float) → None

Sets the amount of SS MP2 correlation.

set_citation(self: psi4.core.SuperFunctional, arg0: str) → None

Sets the SuperFunctional citation.

set_deriv(self: psi4.core.SuperFunctional, arg0: int) → None

Sets the derivative level.

set_description(self: psi4.core.SuperFunctional, arg0: str) → None

Sets the SuperFunctional description.

set_do_vv10(self: psi4.core.SuperFunctional, arg0: bool) → None

Sets whether to do VV10 correction.

set_grac_alpha(self: psi4.core.SuperFunctional, arg0: float) → None

Sets the GRAC alpha parameter.

set_grac_beta(self: psi4.core.SuperFunctional, arg0: float) → None

Sets the GRAC beta parameter.

set_grac_shift(self: psi4.core.SuperFunctional, arg0: float) → None

Sets the GRAC bulk shift value.

set_lock(self: psi4.core.SuperFunctional, arg0: bool) → None

Locks the functional to prevent changes.

set_max_points(self: psi4.core.SuperFunctional, arg0: int) → None

Sets the maximum number of points.

set_name(self: psi4.core.SuperFunctional, arg0: str) → None

Sets the SuperFunctional name.

set_vv10_b(self: psi4.core.SuperFunctional, arg0: float) → None

Sets the VV10 b parameter.

set_vv10_c(self: psi4.core.SuperFunctional, arg0: float) → None

Sets the VV10 c parameter.

set_x_alpha(self: psi4.core.SuperFunctional, arg0: float) → None

Sets the amount of exact global HF exchange.

set_x_beta(self: psi4.core.SuperFunctional, arg0: float) → None

Sets how much more long-range exchange than short-range exchange.

set_x_omega(self: psi4.core.SuperFunctional, arg0: float) → None

Sets the range-seperation exchange parameter.

test_functional(self: psi4.core.SuperFunctional, arg0: psi4.core.Vector, arg1: psi4.core.Vector, arg2: psi4.core.Vector, arg3: psi4.core.Vector, arg4: psi4.core.Vector, arg5: psi4.core.Vector, arg6: psi4.core.Vector) → None

Quick testing capabilities.

value(self: psi4.core.SuperFunctional, arg0: str) → psi4.core.Vector

Returns a given internal value.

values(self: psi4.core.SuperFunctional) → Dict[str, psi4.core.Vector]

Return all internal values.

vv10_b(self: psi4.core.SuperFunctional) → float

The VV10 b parameter.

vv10_c(self: psi4.core.SuperFunctional) → float

The VV10 c parameter.

x_alpha(self: psi4.core.SuperFunctional) → float

Amount of exact HF exchange.

x_beta(self: psi4.core.SuperFunctional) → float

Amount of exact HF exchange.

x_functional(self: psi4.core.SuperFunctional, arg0: str) → psi::Functional

Returns the desired X Functional.

x_functionals(self: psi4.core.SuperFunctional) → List[psi::Functional]

Returns all X Functionals.

x_omega(self: psi4.core.SuperFunctional) → float

Range-seperated exchange parameter.

class psi4.core.SymmetryOperation

Bases: pybind11_builtins.pybind11_object

Class to provide a 3 by 3 matrix representation of a symmetry operation, such as a rotation or reflection.

E(self: psi4.core.SymmetryOperation) → None

Set equal to E

c2_x(self: psi4.core.SymmetryOperation) → None

Set equal to C2 about the x axis

c2_y(self: psi4.core.SymmetryOperation) → None

Set equal to C2 about the y axis

c2_z(self: psi4.core.SymmetryOperation) → None

Set equal to C2 about the z axis

i(self: psi4.core.SymmetryOperation) → None

Set equal to an inversion

matrix(self: psi4.core.SymmetryOperation) → List[List[float[3]][3]]

Return the matrix for the operation on Cartesians

operate(self: psi4.core.SymmetryOperation, arg0: psi4.core.SymmetryOperation) → psi4.core.SymmetryOperation

Performs the operation arg2 * arg1

rotate_n(self: psi4.core.SymmetryOperation, arg0: int) → None

Set equal to a clockwise rotation by 2pi/n

rotate_theta(self: psi4.core.SymmetryOperation, arg0: float) → None

Set equal to a clockwise rotation by theta

sigma_xy(self: psi4.core.SymmetryOperation) → None

Set equal to reflection in xy plane

sigma_xz(self: psi4.core.SymmetryOperation) → None

Set equal to reflection in xz plane

sigma_yz(self: psi4.core.SymmetryOperation) → None

Set equal to reflection in yz plane

trace(self: psi4.core.SymmetryOperation) → float

Returns trace of transformation matrix

transform(self: psi4.core.SymmetryOperation, arg0: psi4.core.SymmetryOperation) → psi4.core.SymmetryOperation

Performs the transform arg2 * arg1 * arg2~

transpose(self: psi4.core.SymmetryOperation) → None

Performs transposition of matrix operation

unit(self: psi4.core.SymmetryOperation) → None

Set equal to a unit matrix

zero(self: psi4.core.SymmetryOperation) → None

Zero out the symmetry operation

class psi4.core.TaskListComputer

Bases: pybind11_builtins.pybind11_object

docstring

set_title(self: psi4.core.TaskListComputer, arg0: str) → None

docstring

class psi4.core.ThreeCenterOverlapInt

Bases: pybind11_builtins.pybind11_object

Three center overlap integrals

compute_shell(self: psi4.core.ThreeCenterOverlapInt, arg0: int, arg1: int, arg2: int) → None

Compute the integrals of the form (a|b|c)

class psi4.core.TracelessQuadrupoleInt

Bases: psi4.core.OneBodyAOInt

Computes traceless quadrupole integrals

basis

The basis set on center one

basis1

The basis set on center one

basis2

The basis set on center two

compute_shell(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

Compute integrals between basis functions in the given shell pair

origin

The origin about which the one body ints are being computed.

class psi4.core.TwoBodyAOInt

Bases: pybind11_builtins.pybind11_object

Two body integral base class

compute_shell(self: psi4.core.TwoBodyAOInt, arg0: int, arg1: int, arg2: int, arg3: int) → int

Compute ERIs between 4 shells

class psi4.core.TwoElectronInt

Bases: psi4.core.TwoBodyAOInt

Computes two-electron repulsion integrals

compute_shell(self: psi4.core.TwoElectronInt, arg0: int, arg1: int, arg2: int, arg3: int) → int

Compute ERIs between 4 shells

class psi4.core.UHF

Bases: psi4.core.HF

docstring

Ca(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Orbitals.

Ca_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix

Returns the requested Alpha Orbital subset.

Cb(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Orbitals.

Cb_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix

Returns the requested Beta Orbital subset.

Da(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Density Matrix.

Da_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the requested Alpha Density subset.

Db(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Density Matrix.

Db_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the requested Beta Density subset.

Fa(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Fock Matrix.

Fa_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the Alpha Fock Matrix in the requested basis (AO,SO).

Fb(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Fock Matrix.

Fb_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the Beta Fock Matrix in the requested basis (AO,SO).

H(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the ‘Core’ Matrix (Potential + Kinetic) Integrals.

MOM_excited_

Are we to do excited-state MOM?

MOM_performed_

MOM performed current iteration?

PCM_enabled(self: psi4.core.Wavefunction) → bool

Whether running a PCM calculation

S(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the One-electron Overlap Matrix.

V_potential(self: psi4.core.HF) → psi4.core.VBase

Returns the internal DFT V object.

Va(self: psi4.core.HF) → psi4.core.Matrix

Returns the Alpha Kohn-Sham Potential Matrix.

Vb(self: psi4.core.HF) → psi4.core.Matrix

Returns the Beta Kohn-Sham Potential Matrix.

X(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Lagrangian Matrix.

alpha_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace

docstring

aotoso(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Atomic Orbital to Symmetry Orbital transformer.

array_variable(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns copy of the requested (case-insensitive) Matrix QC variable.

array_variables(self: psi4.core.Wavefunction) → Dict[str, psi4.core.Matrix]

Returns the dictionary of all Matrix QC variables.

arrays()
atomic_point_charges(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the set atomic point charges.

attempt_number_

Current macroiteration (1-indexed) for stability analysis

basis_projection(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Dimension, arg2: psi4.core.BasisSet, arg3: psi4.core.BasisSet) → psi4.core.Matrix

Projects a orbital matrix from one basis to another.

basisset(self: psi4.core.Wavefunction) → psi4.core.BasisSet

Returns the current orbital basis.

beta_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace

docstring

static build(mol, basis=None)
c1_deep_copy(self: psi4.core.UHF, basis: psi4.core.BasisSet) → psi4.core.UHF

Returns a new wavefunction with internal data converted to C_1 symmetry, using pre-c1-constructed BasisSet basis

check_phases(self: psi4.core.HF) → None

docstring

clear_external_potentials(self: psi4.core.HF) → None

Clear private external_potentials list

compute_E(self: psi4.core.HF) → float

docstring

compute_energy()

Base class Wavefunction requires this function. Here it is simply a wrapper around initialize(), iterations(), finalize_energy(). It returns the SCF energy computed by finalize_energy().

compute_gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Computes the gradient of the Wavefunction

compute_hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix

Computes the Hessian of the Wavefunction.

compute_initial_E(self: psi4.core.HF) → float

docstring

compute_orbital_gradient(self: psi4.core.HF, arg0: bool, arg1: int) → float

docstring

compute_spin_contamination(self: psi4.core.HF) → None

docstring

cphf_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix]) → List[psi4.core.Matrix]

CPHF Hessian-vector prodcuts (4 * J - K - K.T).

cphf_converged(self: psi4.core.HF) → bool

Adds occupied guess alpha orbitals.

cphf_solve(self: psi4.core.HF, x_vec: List[psi4.core.Matrix], conv_tol: float, max_iter: int, print_lvl: int=2) → List[psi4.core.Matrix]

Solves the CPHF equations for a given set of x vectors.

damping_update(self: psi4.core.HF, arg0: float) → None

docstring

deep_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

Deep copies the internal data.

del_array_variable(self: psi4.core.Wavefunction, arg0: str) → int

Removes the requested (case-insensitive) Matrix QC variable.

del_scalar_variable(self: psi4.core.Wavefunction, arg0: str) → int

Removes the requested (case-insensitive) double QC variable.

del_variable(key)
density_fitted(self: psi4.core.Wavefunction) → bool

Returns whether this wavefunction was obtained using density fitting or not.

diis(self: psi4.core.HF) → bool

docstring

diis_enabled_

docstring

diis_manager(self: psi4.core.HF) → psi4.core.DIISManager

docstring

diis_start_

docstring

doccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of doubly occupied orbitals per irrep.

efzc(self: psi4.core.Wavefunction) → float

Returns the frozen-core energy

energy(self: psi4.core.Wavefunction) → float

Returns the Wavefunction’s energy.

epsilon_a(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the Alpha Eigenvalues.

epsilon_a_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector

Returns the requested Alpha Eigenvalues subset.

epsilon_b(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the Beta Eigenvalues.

epsilon_b_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector

Returns the requested Beta Eigenvalues subset.

esp_at_nuclei(self: psi4.core.Wavefunction) → psi4.core.Vector

returns electrostatic potentials at nuclei

finalize(self: psi4.core.HF) → None

Cleans up the the Wavefunction’s temporary data.

finalize_energy()

Performs stability analysis and calls back SCF with new guess if needed, Returns the SCF energy. This function should be called once orbitals are ready for energy/property computations, usually after iterations() is called.

find_occupation(self: psi4.core.HF) → None

docstring

force_doccpi(self: psi4.core.Wavefunction, arg0: psi4.core.Dimension) → None

Specialized expert use only. Sets the number of doubly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

force_soccpi(self: psi4.core.Wavefunction, arg0: psi4.core.Dimension) → None

Specialized expert use only. Sets the number of singly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

form_C(self: psi4.core.HF) → None

Forms the Orbital Matrices from the current Fock Matrices.

form_D(self: psi4.core.HF) → None

Forms the Density Matrices from the current Orbitals Matrices

form_F(self: psi4.core.HF) → None

Forms the F matrix.

form_G(self: psi4.core.HF) → None

Forms the G matrix.

form_H(self: psi4.core.HF) → None

Forms the core Hamiltonian

form_Shalf(self: psi4.core.HF) → None

Forms the S^1/2 matrix

form_V(self: psi4.core.HF) → None

Form the Kohn-Sham Potential Matrices from the current Density Matrices

form_initial_C(self: psi4.core.HF) → None

Forms the initial Orbital Matrices from the current Fock Matrices.

form_initial_F(self: psi4.core.HF) → None

Forms the initial F matrix.

frac_performed_

Frac performed current iteration?

frac_renormalize(self: psi4.core.HF) → None

docstring

frequencies()
static from_file(wfn_data)

Summary

Parameters:wfn_data (str or dict) – If a str reads a Wavefunction from a disk otherwise, assumes the data is passed in.
Returns:A deserialized Wavefunction object
Return type:Wavefunction
frzcpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of frozen core orbitals per irrep.

frzvpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of frozen virtual orbitals per irrep.

functional(self: psi4.core.HF) → psi4.core.SuperFunctional

Returns the internal DFT Superfunctional.

get_array(key)
get_basisset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.BasisSet

Returns the requested auxiliary basis.

get_dipole_field_strength(self: psi4.core.Wavefunction) → List[float[3]]

Returns a vector of length 3, containing the x, y, and z dipole field strengths.

get_energies(self: psi4.core.HF, arg0: str) → float

docstring

get_print(self: psi4.core.Wavefunction) → int

Get the print level of the Wavefunction.

get_scratch_filename(filenumber)

Given a wavefunction and a scratch file number, canonicalizes the name so that files can be consistently written and read

get_variable(key)
gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunction’s gradient.

guess(self: psi4.core.HF) → None

Forms the guess (guarantees C, D, and E)

guess_Ca(self: psi4.core.HF, arg0: psi4.core.Matrix) → None

Sets the guess Alpha Orbital Matrix

guess_Cb(self: psi4.core.HF, arg0: psi4.core.Matrix) → None

Sets the guess Beta Orbital Matrix

has_array_variable(self: psi4.core.Wavefunction, arg0: str) → bool

Is the Matrix QC variable (case-insensitive) set?

has_scalar_variable(self: psi4.core.Wavefunction, arg0: str) → bool

Is the double QC variable (case-insensitive) set?

has_variable(key)
hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunction’s Hessian.

initialize()

Specialized initialization, compute integrals and does everything to prepare for iterations

initialize_gtfock_jk(self: psi4.core.HF) → None

Sets up a GTFock JK object

initialize_jk(memory, jk=None)
initialized_diis_manager_

docstring

iteration_

docstring

iterations(e_conv=None, d_conv=None)
jk(self: psi4.core.HF) → psi4.core.JK

Returns the internal JK object.

legacy_frequencies()
mo_extents(self: psi4.core.Wavefunction) → List[psi4.core.Vector]

returns the wavefunction’s electronic orbital extents.

molecule(self: psi4.core.Wavefunction) → psi4.core.Molecule

Returns the Wavefunction’s molecule.

nalpha(self: psi4.core.Wavefunction) → int

Number of Alpha electrons.

nalphapi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of alpha orbitals per irrep.

name(self: psi4.core.Wavefunction) → str

The level of theory this wavefunction corresponds to.

nbeta(self: psi4.core.Wavefunction) → int

Number of Beta electrons.

nbetapi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of beta orbitals per irrep.

nfrzc(self: psi4.core.Wavefunction) → int

Number of frozen core electrons.

nirrep(self: psi4.core.Wavefunction) → int

Number of irreps in the system.

nmo(self: psi4.core.Wavefunction) → int

Number of molecule orbitals.

nmopi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of molecular orbitals per irrep.

no_occupations(self: psi4.core.Wavefunction) → List[List[Tuple[float, int, int]]]

returns the natural orbital occupations on the wavefunction.

nso(self: psi4.core.Wavefunction) → int

Number of symmetry orbitals.

nsopi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of symmetry orbitals per irrep.

occupation_a(self: psi4.core.HF) → psi4.core.Vector

Returns the Alpha occupation numbers.

occupation_b(self: psi4.core.HF) → psi4.core.Vector

Returns the Beta occupation numbers.

onel_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix]) → List[psi4.core.Matrix]

One-electron Hessian-vector products.

print_energies()
print_header(self: psi4.core.HF) → None

docstring

print_orbitals(self: psi4.core.HF) → None

docstring

print_preiterations()
push_back_external_potential(self: psi4.core.HF, V: psi4.core.Matrix) → None

Add an external potential to the private external_potentials list

reference_wavefunction(self: psi4.core.Wavefunction) → psi4.core.Wavefunction

Returns the reference wavefunction.

reset_occ_

Do reset the occupation after the guess to the inital occupation.

reset_occupation(self: psi4.core.HF) → None

docstring

rotate_orbitals(self: psi4.core.HF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → None

docstring

sad_

Do assume a non-idempotent density matrix and no orbitals after the guess.

same_a_b_dens(self: psi4.core.Wavefunction) → bool

Returns true if the alpha and beta densities are the same.

same_a_b_orbs(self: psi4.core.Wavefunction) → bool

Returns true if the alpha and beta orbitals are the same.

save_density_and_energy(self: psi4.core.HF) → None

docstring

scalar_variable(self: psi4.core.Wavefunction, arg0: str) → float

Returns the requested (case-insensitive) double QC variable.

scalar_variables(self: psi4.core.Wavefunction) → Dict[str, float]

Returns the dictionary of all double QC variables.

semicanonicalize(self: psi4.core.HF) → None

Semicanonicalizes the orbitals for ROHF.

set_array(key, val)
set_array_variable(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.Matrix) → None

Sets the requested (case-insensitive) Matrix QC variable. Syncs with Wavefunction.gradient_ or hessian_ if CURRENT GRADIENT or HESSIAN.

set_basisset(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.BasisSet) → None

Sets the requested auxiliary basis.

set_energies(self: psi4.core.HF, arg0: str, arg1: float) → None

docstring

set_energy(self: psi4.core.Wavefunction, arg0: float) → None

Sets the Wavefunction’s energy. Syncs with Wavefunction’s QC variable CURRENT ENERGY.

set_external_potential(self: psi4.core.Wavefunction, arg0: psi4.core.ExternalPotential) → None

Sets the requested external potential.

set_frequencies(val)
set_gradient(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None

Sets the Wavefunction’s gradient. Syncs with Wavefunction’s QC variable CURRENT GRADIENT.

set_hessian(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None

Sets the Wavefunction’s Hessian. Syncs with Wavefunction’s QC variable CURRENT HESSIAN.

set_jk(self: psi4.core.HF, arg0: psi4.core.JK) → None

Sets the internal JK object !expert.

set_legacy_frequencies(self: psi4.core.Wavefunction, arg0: psi4.core.Vector) → None

Sets the frequencies of the Hessian.

set_name(self: psi4.core.Wavefunction, arg0: str) → None

Sets the level of theory this wavefunction corresponds to.

set_print(self: psi4.core.Wavefunction, arg0: int) → None

Sets the print level of the Wavefunction.

set_reference_wavefunction(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

docstring

set_sad_basissets(self: psi4.core.HF, arg0: List[psi4.core.BasisSet]) → None

Sets the Superposition of Atomic Densities basisset.

set_sad_fitting_basissets(self: psi4.core.HF, arg0: List[psi4.core.BasisSet]) → None

Sets the Superposition of Atomic Densities density-fitted basisset.

set_scalar_variable(self: psi4.core.Wavefunction, arg0: str, arg1: float) → None

Sets the requested (case-insensitive) double QC variable. Syncs with Wavefunction.energy_ if CURRENT ENERGY.

set_variable(key, val)
shallow_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

Copies the pointers to the internal data.

sobasisset(self: psi4.core.Wavefunction) → psi4.core.SOBasisSet

Returns the symmetry orbitals basis.

soccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of singly occupied orbitals per irrep.

soscf_update(self: psi4.core.HF, arg0: float, arg1: int, arg2: int, arg3: int) → int

Computes a second-order SCF update.

stability_analysis(self: psi4.core.HF) → bool

Assess wfn stability and correct if requested

to_file(filename=None)

Converts a Wavefunction object to a base class

Parameters:
  • wfn (Wavefunction) – A Wavefunction or inherited class
  • filename (None, optional) – An optional filename to write the data to
Returns:

A dictionary and NumPy representation of the Wavefunction.

Return type:

dict

twoel_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix], arg1: bool, arg2: str) → List[psi4.core.Matrix]

Two-electron Hessian-vector products

variable(key)
variables()
class psi4.core.UKSFunctions

Bases: psi4.core.PointFunctions

docstring

ansatz(self: psi4.core.PointFunctions) → int

docstring

basis_values(self: psi4.core.BasisFunctions) → Dict[str, psi4.core.Matrix]

docstring

compute_functions(self: psi4.core.BasisFunctions, arg0: psi::BlockOPoints) → None

docstring

compute_points(self: psi4.core.PointFunctions, block: psi::BlockOPoints, force_compute: bool=True) → None

docstring

deriv(self: psi4.core.BasisFunctions) → int

docstring

max_functions(self: psi4.core.BasisFunctions) → int

docstring

max_points(self: psi4.core.BasisFunctions) → int

docstring

orbital_values(self: psi4.core.PointFunctions) → Dict[str, psi4.core.Matrix]

docstring

point_values(self: psi4.core.PointFunctions) → Dict[str, psi4.core.Vector]

docstring

print_out(self: psi4.core.PointFunctions, out_fname: str='outfile', print: int=2) → None

docstring

set_ansatz(self: psi4.core.PointFunctions, arg0: int) → None

docstring

set_deriv(self: psi4.core.BasisFunctions, arg0: int) → None

docstring

set_pointers(*args, **kwargs