CdSalcList¶
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class
psi4.core.CdSalcList¶ Bases:
pybind11_builtins.pybind11_objectClass 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
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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.
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matrix(self: psi4.core.CdSalcList) → psi4.core.Matrix¶ Return the matrix that transforms Cartesian displacements to SALCs
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matrix_irrep(self: psi4.core.CdSalcList, h: int) → psi4.core.Matrix¶ Return the matrix that transforms Cartesian displacements to SALCs of irrep h
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ncd(self: psi4.core.CdSalcList) → int¶ Return the number of cartesian displacements SALCs
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nirrep(self: psi4.core.CdSalcList) → int¶ Return the number of irreps
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print_out(self: psi4.core.CdSalcList) → None¶ Print the SALCs to the output file
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salc_name(self: psi4.core.CdSalcList, i: int) → str¶ Return the name of SALC #i.
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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.
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matrix(self: psi4.core.CdSalcList) → psi4.core.Matrix Return the matrix that transforms Cartesian displacements to SALCs
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matrix_irrep(self: psi4.core.CdSalcList, h: int) → psi4.core.Matrix Return the matrix that transforms Cartesian displacements to SALCs of irrep h
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ncd(self: psi4.core.CdSalcList) → int Return the number of cartesian displacements SALCs
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nirrep(self: psi4.core.CdSalcList) → int Return the number of irreps
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print_out(self: psi4.core.CdSalcList) → None Print the SALCs to the output file
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salc_name(self: psi4.core.CdSalcList, i: int) → str Return the name of SALC #i.
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