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
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