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_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')
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])
