def test_hfw2(self):
h1_deriv_1 = sfx2c1e_grad.gen_sf_hfw(mol1, approx='1E')
h1_deriv_2 = sfx2c1e_grad.gen_sf_hfw(mol2, approx='1E')
h2_deriv = sfx2c1e_hess.gen_sf_hfw(mol, approx='1E')
h2 = h2_deriv(0, 0)
h2_ref = (h1_deriv_1(0)[2] -
h1_deriv_2(0)[2]) / 0.0002 * lib.param.BOHR
self.assertAlmostEqual(abs(h2[2, 2] - h2_ref).max(), 0, 7)
h2 = h2_deriv(1, 0)
h2_ref = (h1_deriv_1(1)[2] -
h1_deriv_2(1)[2]) / 0.0002 * lib.param.BOHR
self.assertAlmostEqual(abs(h2[2, 2] - h2_ref).max(), 0, 7)
h1_deriv_1 = sfx2c1e_grad.gen_sf_hfw(mol1, approx='ATOM1E')
h1_deriv_2 = sfx2c1e_grad.gen_sf_hfw(mol2, approx='ATOM1E')
h2_deriv = sfx2c1e_hess.gen_sf_hfw(mol, approx='ATOM1E')
h2 = h2_deriv(0, 0)
h2_ref = (h1_deriv_1(0)[2] -
h1_deriv_2(0)[2]) / 0.0002 * lib.param.BOHR
self.assertAlmostEqual(abs(h2[2, 2] - h2_ref).max(), 0, 7)
h2 = h2_deriv(1, 0)
h2_ref = (h1_deriv_1(1)[2] -
h1_deriv_2(1)[2]) / 0.0002 * lib.param.BOHR
self.assertAlmostEqual(abs(h2[2, 2] - h2_ref).max(), 0, 7)
R2 = reduce(numpy.dot, (v_s, R2, v_s.T))
return R2
if __name__ == '__main__':
bak = lib.param.LIGHT_SPEED
lib.param.LIGHT_SPEED = 10
mol = gto.M(
verbose = 0,
atom = [["O" , (0. , 0. , 0.0001)],
[1 , (0. , -0.757 , 0.587)],
[1 , (0. , 0.757 , 0.587)]],
basis = '3-21g',
)
h1_deriv_1 = sfx2c1e_grad.gen_sf_hfw(mol, approx='1E')
mol = gto.M(
verbose = 0,
atom = [["O" , (0. , 0. ,-0.0001)],
[1 , (0. , -0.757 , 0.587)],
[1 , (0. , 0.757 , 0.587)]],
basis = '3-21g',
)
h1_deriv_2 = sfx2c1e_grad.gen_sf_hfw(mol, approx='1E')
mol = gto.M(
verbose = 0,
atom = [["O" , (0. , 0. , 0. )],
[1 , (0. , -0.757 , 0.587)],
[1 , (0. , 0.757 , 0.587)]],