def test_frozen(self):
pt = mp.MP2(mf)
pt.frozen = [0,1,10,11,12]
pt.max_memory = 1
pt.kernel()
g1 = ump2_grad.Gradients(pt).kernel(pt.t2)
self.assertAlmostEqual(lib.finger(g1), -0.22437278030057645, 6)
def nuc_grad_method(self):
from pyscf.grad import ump2
return ump2.Gradients(self)