def test_rks_b3lypg(self):
mf = dft.RKS(h2o)
mf.grids.prune = None
mf.run(conv_tol=1e-14, xc='b3lypg')
g = rks.Grad(mf)
self.assertAlmostEqual(finger(g.grad()), 0.066541921001296467, 6)
g.grid_response = True
self.assertAlmostEqual(finger(g.grad()), 0.066543737224608879, 6)
def test_rks_lda(self):
mf = dft.RKS(h2o)
mf.grids.prune = None
mf.run(conv_tol=1e-14, xc='lda,vwn')
g = rks.Grad(mf)
self.assertAlmostEqual(finger(g.grad()), 0.098438461959390822, 6)
g.grid_response = True
self.assertAlmostEqual(finger(g.grad()), 0.098441823256625829, 6)
def test_rks_bp86(self):
mf = dft.RKS(h2o)
mf.grids.prune = None
mf.run(conv_tol=1e-14, xc='b88,p86')
g = rks.Grad(mf)
self.assertAlmostEqual(finger(g.grad()), 0.10362532283229957, 6)
g.grid_response = True
self.assertAlmostEqual(finger(g.grad()), 0.10357804241970789, 6)
def test_rks_scanner(self):
mol1 = mol.copy()
mol1.set_geom_('''
H 0. 0. 0.9
F 0. 0.1 0.''')
mf_scanner = rks.Grad(scf.RKS(mol).set(conv_tol=1e-14)).as_scanner()
e, de = mf_scanner(mol)
self.assertAlmostEqual(finger(de), 0.458572523892797, 6)
e, de = mf_scanner(mol1)
self.assertAlmostEqual(finger(de), 0.12763259021187467, 6)