FDDS_Dispersion

class psi4.core.FDDS_Dispersion

Bases: pybind11_object

docstring

Methods Summary

R_A(self)

Obtains (R^t)^-1 for monomer A.

R_B(self)

Obtains (R^t)^-1 for monomer B.

aux_overlap(self)

Obtains the FDDS aux_overlap.

form_aux_matrices(self, arg0, arg1)

Forms the uncoupled amplitudes and other matrices for either monomer.

form_unc_amplitude(self, arg0, arg1)

Forms the uncoupled amplitudes for either monomer.

get_tensor_pqQ(self, arg0, arg1)

Debug only: fetches 3-index intermediate from disk and return as matrix.

metric(self)

Obtains the FDDS metric.

metric_inv(self)

Obtains the FDDS metric_inv.

print_tensor_pqQ(self, arg0, arg1, arg2)

Debug only: prints formatted 3-index intermediate to file.

project_densities(self, arg0)

Projects a density from the primary AO to auxiliary AO space.

Methods Documentation

R_A(self: psi4.core.FDDS_Dispersion) psi4.core.Matrix

Obtains (R^t)^-1 for monomer A.

R_B(self: psi4.core.FDDS_Dispersion) psi4.core.Matrix

Obtains (R^t)^-1 for monomer B.

aux_overlap(self: psi4.core.FDDS_Dispersion) psi4.core.Matrix

Obtains the FDDS aux_overlap.

form_aux_matrices(self: psi4.core.FDDS_Dispersion, arg0: str, arg1: float) dict[str, psi4.core.Matrix]

Forms the uncoupled amplitudes and other matrices for either monomer.

form_unc_amplitude(self: psi4.core.FDDS_Dispersion, arg0: str, arg1: float) psi4.core.Matrix

Forms the uncoupled amplitudes for either monomer.

get_tensor_pqQ(self: psi4.core.FDDS_Dispersion, arg0: str, arg1: tuple[int, int, int]) psi4.core.Matrix

Debug only: fetches 3-index intermediate from disk and return as matrix.

metric(self: psi4.core.FDDS_Dispersion) psi4.core.Matrix

Obtains the FDDS metric.

metric_inv(self: psi4.core.FDDS_Dispersion) psi4.core.Matrix

Obtains the FDDS metric_inv.

print_tensor_pqQ(self: psi4.core.FDDS_Dispersion, arg0: str, arg1: str, arg2: tuple[int, int, int]) None

Debug only: prints formatted 3-index intermediate to file.

project_densities(self: psi4.core.FDDS_Dispersion, arg0: list[psi4.core.Matrix]) list[psi4.core.Matrix]

Projects a density from the primary AO to auxiliary AO space.