OrbitalSpace

class psi4.core.OrbitalSpace

Bases: 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[, ...])	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(combined[, lindep_tol])	Given combined basis sets, it 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) → psi4.core.BasisSet

The AO basis set used to create C

static build_cabs_space(orb_space: psi4.core.OrbitalSpace, ri_space: psi4.core.OrbitalSpace, linear_tol: float = 1e-06) → 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 = ri_space - orb_space The third argument is the tolerance for linear dependencies

static build_ri_space(combined: psi4.core.BasisSet, lindep_tol: float = 1e-06) → psi4.core.OrbitalSpace

Given combined basis sets, it constructs an orthogonalized space with the same span. Linearly dependent orbitals are thrown out. The first argument, combined, is the two basis sets together but unorthogonalized The second 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