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.