def __call__(self, configs, wf):
ee, ei, ii = self.coulomb.energy(configs)
ecp_val = eval_ecp.ecp(self.mol, configs, wf, self.threshold)
ke, grad2 = energy.kinetic(configs, wf)
return {
"ke": ke,
"ee": ee,
"ei": ei,
"ecp": ecp_val,
"grad2": grad2,
"total": ke + ee + ei + ecp_val + ii,
}
def get_ecp(mol, configs, wf):
return eval_ecp.ecp(mol, configs, wf)
def get_ecp(mol, configs, wf, threshold):
return eval_ecp.ecp(mol, configs, wf, threshold)