pymolresponse.interfaces.psi4 package

Submodules

pymolresponse.interfaces.psi4.integrals module

class pymolresponse.interfaces.psi4.integrals.IntegralsPsi4(wfn_or_mol)

Bases: Integrals

class pymolresponse.interfaces.psi4.integrals.JKPsi4(wfn)

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.psi4.integrals.compute_jk(jk, C_left, C_right=None)

A python wrapper for a Psi4 JK object to consume and produce NumPy arrays.

Computes the following matrices: D = C_left C_right.T J_pq = (pq|rs) D_rs K_pq = (pr|qs) D_rs

Parameters:

jkpsi4.core.JK

A initialized Psi4 JK object

C_leftlist of array_like or a array_like object

Orbitals used to compute the JK object with

C_rightlist of array_like (optional, None)

Optional C_right orbitals, otherwise it is assumed C_right == C_left

Returns:

JKtuple of ndarray

Returns the J and K objects

Notes

This function uses the Psi4 JK object and will compute the initialized JK type (DF, PK, OUT_OF_CORE, etc)

Examples

ndocc = 5 nbf = 15

Cocc = np.random.rand(nbf, ndocc)

jk = psi4.core.JK.build(wfn.basisset()) jk.set_memory(int(1.25e8)) # 1GB jk.initialize() jk.print_header()

J, K = compute_jk(jk, Cocc)

J_list, K_list = compute_jk(jk, [Cocc, Cocc])

pymolresponse.interfaces.psi4.molecules module

pymolresponse.interfaces.psi4.molecules.hydrogen_atom_sto3g() → Molecule

pymolresponse.interfaces.psi4.molecules.molecule_0w4a_dication_321g() → Molecule

pymolresponse.interfaces.psi4.molecules.molecule_bc2h4_cation_sto3g() → Molecule

pymolresponse.interfaces.psi4.molecules.molecule_bh_cation_def2_svp() → Molecule

pymolresponse.interfaces.psi4.molecules.molecule_glycine_sto3g() → Molecule

pymolresponse.interfaces.psi4.molecules.molecule_lih_cation_sto3g() → Molecule

pymolresponse.interfaces.psi4.molecules.molecule_physicists_water_augccpvdz() → Molecule

pymolresponse.interfaces.psi4.molecules.molecule_physicists_water_sto3g() → Molecule

pymolresponse.interfaces.psi4.molecules.molecule_trithiolane_sto3g() → Molecule

pymolresponse.interfaces.psi4.molecules.molecule_water_sto3g() → Molecule

pymolresponse.interfaces.psi4.utils module

pymolresponse.interfaces.psi4.utils.mocoeffs_from_psi4wfn(wfn: Wavefunction) → ndarray

pymolresponse.interfaces.psi4.utils.moenergies_from_psi4wfn(wfn: Wavefunction) → ndarray

pymolresponse.interfaces.psi4.utils.occupations_from_psi4wfn(wfn: Wavefunction) → ndarray

Module contents