FISAPT

class psi4.core.FISAPT

Bases: pybind11_builtins.pybind11_object

A Fragment-SAPT Wavefunction

Methods Summary

compute_energy(self)	Computes the FSAPT energy.
disp(self, arg0, psi4.core.Matrix], arg1, …)	Computes the MP2-based DispE20 and Exch-DispE20 energy.
scalars(self)	Return the interally computed scalars.

Methods Documentation

compute_energy(self: psi4.core.FISAPT) → None

Computes the FSAPT energy.

disp(self: psi4.core.FISAPT, arg0: Dict[str, psi4.core.Matrix], arg1: Dict[str, psi4.core.Vector], arg2: bool) → None

Computes the MP2-based DispE20 and Exch-DispE20 energy.

scalars(self: psi4.core.FISAPT) → Dict[str, float]

Return the interally computed scalars.

compute_energy(self: psi4.core.FISAPT) → None

Computes the FSAPT energy.

disp(self: psi4.core.FISAPT, arg0: Dict[str, psi4.core.Matrix], arg1: Dict[str, psi4.core.Vector], arg2: bool) → None

Computes the MP2-based DispE20 and Exch-DispE20 energy.

scalars(self: psi4.core.FISAPT) → Dict[str, float]

Return the interally computed scalars.