CubeProperties

class psi4.core.CubeProperties

Bases: pybind11_object

docstring

Methods Summary

basisset(self)	Returns orbital/primary basis set associated with cubeprop.
compute_density(self, D, key)	Compute and dump a cube file for a density matrix
compute_orbitals(self, C, indices, labels, key)	Compute and dump a cube file for a set of orbitals
compute_properties()	Filesystem wrapper for CubeProperties::raw_compute_properties.
raw_compute_properties(self)	Compute all relevant properties from options object specifications

Methods Documentation

basisset(self: psi4.core.CubeProperties) → psi4.core.BasisSet

Returns orbital/primary basis set associated with cubeprop.

compute_density(self: psi4.core.CubeProperties, D: psi4.core.Matrix, key: str) → None

Compute and dump a cube file for a density matrix

compute_orbitals(self: psi4.core.CubeProperties, C: psi4.core.Matrix, indices: List[int], labels: List[str], key: str) → None

Compute and dump a cube file for a set of orbitals

compute_properties()

Filesystem wrapper for CubeProperties::raw_compute_properties.

raw_compute_properties(self: psi4.core.CubeProperties) → None

Compute all relevant properties from options object specifications