CdSalcList

class psi4.core.CdSalcList

Bases: pybind11_object

Class for generating symmetry adapted linear combinations of Cartesian displacements

Methods Summary

create_matrices(self, basename, factory)

Return a vector of matrices with the SALC symmetries.

matrix(self)

Return the matrix that transforms Cartesian displacements to SALCs

matrix_irrep(self, h)

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

ncd(self)

Return the number of cartesian displacements SALCs

nirrep(self)

Return the number of irreps

print_out(self)

Print the SALCs to the output file

salc_name(self, i)

Return the name of SALC #i.

Methods Documentation

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.