pymolresponse.interfaces.pyscf package

Submodules

pymolresponse.interfaces.pyscf.ao2mo module

Tools for performing AO-to-MO transformations of two-electron integrals using pyscf.

class pymolresponse.interfaces.pyscf.ao2mo.AO2MOpyscf(C: ndarray, verbose: int = 1, pyscfmol: Any | None = None)

Bases: AO2MO

Perform AO-to-MO transformations using pyscf.

perform_rhf_full() → None

Perform the transformation \((\mu\nu|\lambda\sigma) \rightarrow (pq|rs)\).

perform_rhf_partial() → None

Perform the transformation \((\mu\nu|\lambda\sigma) \rightarrow (ia|jb), (ij|ab)\).

perform_uhf_full() → None

Perform the transformation \((\mu\nu|\lambda\sigma) \rightarrow (p^{\alpha}q^{\alpha}|r^{\alpha}s^{\alpha}), (p^{\alpha}q^{\alpha}|r^{\beta}s^{\beta}), (p^{\beta}q^{\beta}|r^{\alpha}s^{\alpha}), (p^{\beta}q^{\beta}|r^{\beta}s^{\beta})\).

perform_uhf_partial() → None

Perform the transformation \((\mu\nu|\lambda\sigma) \rightarrow (i^{\alpha}a^{\alpha}|j^{\alpha}b^{\alpha}), (i^{\alpha}a^{\alpha}|j^{\beta}b^{\beta}), (i^{\beta}a^{\beta}|j^{\alpha}b^{\alpha}), (i^{\beta}a^{\beta}|j^{\beta}b^{\beta}), (i^{\alpha}j^{\alpha}|a^{\alpha}b^{\alpha}), (i^{\beta}j^{\beta}|a^{\beta}b^{\beta})\).

pymolresponse.interfaces.pyscf.helpers module

pymolresponse.interfaces.pyscf.helpers.calc_center_of_electronic_charge_pyscf(D: ndarray, pyscfmol: Mole) → ndarray

pymolresponse.interfaces.pyscf.helpers.calc_center_of_mass_pyscf(pyscfmol: Mole) → ndarray

pymolresponse.interfaces.pyscf.helpers.calculate_dipole_pyscf(nuccoords: ndarray, nuccharges: ndarray, origin: ndarray, D: ndarray, pyscfmol: Mole, do_print: bool = False) → ndarray

pymolresponse.interfaces.pyscf.helpers.calculate_origin_pyscf(origin_string: str, nuccoords: ndarray, nuccharges: ndarray, D: ndarray, pyscfmol: Mole, do_print: bool = False) → ndarray

pymolresponse.interfaces.pyscf.helpers.electronic_dipole_contribution_pyscf(D: ndarray, pyscfmol: Mole, origin_in_bohrs: ndarray) → ndarray

pymolresponse.interfaces.pyscf.integrals module

class pymolresponse.interfaces.pyscf.integrals.IntegralsPyscf(pyscfmol)

Bases: Integrals

class pymolresponse.interfaces.pyscf.integrals.JKPyscf(pyscfmol)

Bases: JK

compute_from_density(D: ndarray) → Tuple[ndarray, ndarray]

Compute J and K from some density.

compute_from_mocoeffs(C_left: ndarray, C_right: ndarray | None = None) → Tuple[ndarray, ndarray]

Compute J and K from MO coefficients.

pymolresponse.interfaces.pyscf.molecules module

pymolresponse.interfaces.pyscf.molecules.hydrogen_atom_sto3g(verbose: int = 0) → Mole

pymolresponse.interfaces.pyscf.molecules.molecule_0w4a_dication_321g(verbose: int = 0) → Mole

pymolresponse.interfaces.pyscf.molecules.molecule_bc2h4_cation_sto3g(verbose: int = 0) → Mole

pymolresponse.interfaces.pyscf.molecules.molecule_bc2h4_neutral_radical_sto3g(verbose: int = 0) → Mole

pymolresponse.interfaces.pyscf.molecules.molecule_bh_cation_def2_svp(verbose: int = 0) → Mole

pymolresponse.interfaces.pyscf.molecules.molecule_glycine_sto3g(verbose: int = 0) → Mole

pymolresponse.interfaces.pyscf.molecules.molecule_lih_cation_sto3g(verbose: int = 0) → Mole

pymolresponse.interfaces.pyscf.molecules.molecule_physicists_water_augccpvdz(verbose: int = 0) → Mole

pymolresponse.interfaces.pyscf.molecules.molecule_physicists_water_sto3g(verbose: int = 0) → Mole

pymolresponse.interfaces.pyscf.molecules.molecule_trithiolane_sto3g(verbose: int = 0) → Mole

pymolresponse.interfaces.pyscf.molecules.molecule_water_sto3g(verbose: int = 0) → Mole

pymolresponse.interfaces.pyscf.molecules.molecule_water_sto3g_angstrom(verbose: int = 0) → Mole

pymolresponse.interfaces.pyscf.utils module

pymolresponse.interfaces.pyscf.utils.occupations_from_pyscf_mol(mol: Mole, C: ndarray) → ndarray

Module contents