def compute_charges(charge_method, charge_type, molecule): """ Compute charges for nbody fragments """ from psi4.driver.driver import energy from psi4.driver.p4util.util import oeprop charges = {} molecule = molecule.clone() for i in range(1, molecule.nfragments() + 1): molecule.set_name('charges%i' %i) e, wfn = energy(charge_method, molecule=molecule.extract_subsets([i]), return_wfn=True) oeprop(wfn, charge_type) charges[i] = wfn.atomic_point_charges().np return charges
def compute_charges(charge_method, charge_type, molecule): """ Compute charges for nbody fragments """ from psi4.driver.driver import energy from psi4.driver.p4util.util import oeprop charges = {} molecule = molecule.clone() for i in range(1, molecule.nfragments() + 1): molecule.set_name('charges%i' % i) e, wfn = energy(charge_method, molecule=molecule.extract_subsets([i]), return_wfn=True) oeprop(wfn, charge_type) charges[i] = wfn.atomic_point_charges().np return charges