def test_frozen(self):
pt = mp.mp2.MP2(mf)
pt.frozen = [0, 1, 10, 11, 12]
pt.max_memory = 1
pt.kernel()
g1 = mp2_grad.Gradients(pt).kernel(pt.t2)
self.assertAlmostEqual(lib.finger(g1), 0.12457973399092415, 6)
def nuc_grad_method(self):
from pyscf.grad import mp2
return mp2.Gradients(self)