psi4.core.EFP

class psi4.core.EFP

Bases: object

Class interfacing with libefp

Methods Summary

compute((self: psi4.core.EFP) -> None)	Computes libefp energies and, if active, torque
nfragments((self: psi4.core.EFP) -> int)	Returns the number of EFP fragments in the molecule
print_out((self: psi4.core.EFP) -> None)	Prints options settings and EFP and QM geometries
set_qm_atoms((self: psi4.core.EFP) -> None)	Provides libefp with QM fragment information

Methods Documentation

compute(self: psi4.core.EFP) → None

Computes libefp energies and, if active, torque

nfragments(self: psi4.core.EFP) → int

Returns the number of EFP fragments in the molecule

print_out(self: psi4.core.EFP) → None

Prints options settings and EFP and QM geometries

set_qm_atoms(self: psi4.core.EFP) → None

Provides libefp with QM fragment information

compute(self: psi4.core.EFP) → None

Computes libefp energies and, if active, torque

nfragments(self: psi4.core.EFP) → int

Returns the number of EFP fragments in the molecule

print_out(self: psi4.core.EFP) → None

Prints options settings and EFP and QM geometries

set_qm_atoms(self: psi4.core.EFP) → None

Provides libefp with QM fragment information