tfep.potentials.psi4

Modules and functions to compute QM energies and gradients with Psi4.

Functions

configure_psi4([memory, n_threads, ...])	Helper function to set common configurations of Psi4.
create_psi4_molecule(positions[, fix_com, ...])	Create a Psi4 molecule object.
psi4_potential_energy(batch_positions, name)	PyTorch-differentiable potential energy of a Psi4 molecule.

Classes

Psi4Potential(name[, molecule, ...])	Potential energy and forces with Psi4.
Psi4PotentialEnergyFunc(*args, **kwargs)	PyTorch-differentiable potential energy of a Psi4 molecule.