def test_dot_hessian_x_pbe_cs_polynomial(): mol, olp, kin, na, ham = setup_gga_cs('x_pbe') check_dot_hessian_polynomial(olp, kin + na, ham, [mol.orb_alpha], is_hf=False, extent=0.00005)
def test_dot_hessian_o3lyp_cs_polynomial(): mol, olp, kin, na, ham = setup_o3lyp_cs() check_dot_hessian_polynomial(olp, kin + na, ham, [mol.orb_alpha], is_hf=False, extent=0.00001)
def test_dot_hessian_uhf_polynomial(): mol, olp, core, ham = setup_uhf_case() check_dot_hessian_polynomial(olp, core, ham, [mol.exp_alpha, mol.exp_beta])
def test_dot_hessian_x_pbe_cs_polynomial(): mol, olp, kin, na, ham = setup_gga_cs('x_pbe') check_dot_hessian_polynomial(olp, kin+na, ham, [mol.orb_alpha], is_hf=False, extent=0.00005)
def test_dot_hessian_o3lyp_cs_polynomial(): mol, olp, kin, na, ham = setup_o3lyp_cs() check_dot_hessian_polynomial(olp, kin+na, ham, [mol.orb_alpha], is_hf=False, extent=0.00001)
def test_dot_hessian_x_pbe_cs_polynomial(): mol, olp, kin, na, ham = setup_gga_cs('x_pbe') core = kin.copy() core.iadd(na) check_dot_hessian_polynomial(olp, core, ham, [mol.exp_alpha], is_hf=False, extent=0.00005)
def test_dot_hessian_rhf_polynomial_cholesky(): mol, olp, core, ham = setup_rhf_case(True) check_dot_hessian_polynomial(olp, core, ham, [mol.orb_alpha])