OrbitalSpace¶

class psi4.core.OrbitalSpace¶

Bases: pybind11_builtins.pybind11_object

Contains information about the orbitals

Methods Summary

`C`(self)	MO coefficient matrix, AO->MO or SO->MO transformation matrix
`basisset`(self)	The AO basis set used to create C
`build_cabs_space`(orb_space, ri_space, linear_tol)	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.
`build_ri_space`(molecule, obs_key, aux_key, …)	Given two basis sets, it merges the basis sets and then constructs an orthogonalized space with the same span.
`dim`(self)	MO dimensions
`evals`(self)	Corresponding eigenvalues of the C matrix
`id`(self)	Unique identifier
`integral`(self)	The integral factory used to create C
`name`(self)	Name of the orbital space
`nirrep`(self)	Returns number of irreps
`print_out`(self)	Print information about the orbital space to the output file

Methods Documentation

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

evals(self: psi4.core.OrbitalSpace) → psi4.core.Vector¶: Corresponding eigenvalues of the C matrix

integral(self: psi4.core.OrbitalSpace) → psi4.core.IntegralFactory¶: The integral factory used to create C

print_out(self: psi4.core.OrbitalSpace) → None¶: Print information about the orbital space to the output file

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

evals(self: psi4.core.OrbitalSpace) → psi4.core.Vector: Corresponding eigenvalues of the C matrix

integral(self: psi4.core.OrbitalSpace) → psi4.core.IntegralFactory: The integral factory used to create C

print_out(self: psi4.core.OrbitalSpace) → None: Print information about the orbital space to the output file