FDDS_Dispersion¶

class psi4.core.FDDS_Dispersion¶

Bases: pybind11_builtins.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, int, int])	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.