def grad_elec(cc_grad,
t1=None,
t2=None,
l1=None,
l2=None,
eris=None,
atmlst=None,
verbose=lib.logger.INFO):
mycc = cc_grad.base
if t1 is None: t1 = mycc.t1
if t2 is None: t2 = mycc.t2
if l1 is None: l1 = mycc.l1
if l2 is None: l2 = mycc.l2
if eris is None: eris = mycc.ao2mo()
d1 = uccsd_t_rdm._gamma1_intermediates(mycc,
t1,
t2,
l1,
l2,
eris,
for_grad=True)
fd2intermediate = lib.H5TmpFile()
d2 = uccsd_t_rdm._gamma2_outcore(mycc, t1, t2, l1, l2, eris,
fd2intermediate, True)
cc_grad = uccsd_grad.Gradients(mycc)
de = uccsd_grad.grad_elec(cc_grad, t1, t2, l1, l2, eris, atmlst, d1, d2,
verbose)
return de
def nuc_grad_method(self):
from pyscf.grad import uccsd
return uccsd.Gradients(self)