OrbitalSpace

class psi4.core.OrbitalSpace

Bases: object

Contains information about the orbitals

Methods Summary

C(…) MO coefficient matrix, AO->MO or SO->MO transformation matrix
basisset(…) The AO basis set used to create C
build_cabs_space(…) 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: psi::Molecule, …) Given two basis sets, it merges the basis sets and then constructs an orthogonalized space with the same span.
dim(…) MO dimensions
evals(…) Corresponding eigenvalues of the C matrix
id((self: psi4.core.OrbitalSpace) -> str) Unique identifier
integral(…) 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

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

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

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