def test_scf_calculations_with_symbolic_xc(self, xc_code, functional, params):
hybrid_coeff, rsh_params = utils.get_hybrid_rsh_params(xc_code)
ks_ref = dft.RKS(self.mol)
ks_ref.xc = xc_code
etot_ref = ks_ref.kernel()
ks = dft.RKS(self.mol)
ks.define_xc_(
functional.make_eval_xc(omega=rsh_params[0], **params),
xctype='MGGA',
hyb=hybrid_coeff,
rsh=rsh_params)
etot = ks.kernel()
logging.info('Etot = %f, Etot_libxc = %f, diff = %f',
etot, etot_ref, abs(etot - etot_ref))
self.assertAlmostEqual(etot, etot_ref, delta=2e-6)
def test_scf_calculations_with_custom_xc(self, xc_name, xc_code):
hybrid_coeff, rsh_params = utils.get_hybrid_rsh_params(xc_name)
ks_ref = dft.UKS(self.mol)
ks_ref.xc = xc_code
etot_ref = ks_ref.kernel()
ks = dft.UKS(self.mol)
ks.define_xc_(
xc.make_eval_xc(xc_name),
xctype='MGGA',
hyb=hybrid_coeff,
rsh=rsh_params)
etot = ks.kernel()
logging.info('Etot = %f, Etot_libxc = %f, diff = %f',
etot, etot_ref, abs(etot - etot_ref))
self.assertAlmostEqual(etot, etot_ref, delta=2e-6)
def test_scf_calculation_with_custom_xc_default_params(
self, xc_name, xc_name_libxc, charge, spin):
hybrid_coeff, rsh_params = utils.get_hybrid_rsh_params(xc_name)
res_libxc = scf.run_scf_for_mol(atom='H 0. 0. 0.;H 0. 0. 0.74',
charge=charge,
spin=spin,
xc=xc_name_libxc,
basis='def2svpd')
res_custom = scf.run_scf_for_mol(atom='H 0. 0. 0.;H 0. 0. 0.74',
charge=charge,
spin=spin,
xc=xc_name,
xc_fun=xc.make_eval_xc(xc_name),
hybrid_coeff=hybrid_coeff,
rsh_params=rsh_params,
basis='def2svpd')
for energy in ['Etot', 'Exc', 'Exx', 'Exxlr', 'Enlc']:
self.assertAlmostEqual(res_libxc[energy],
res_custom[energy],
delta=2e-6)
def test_scf_calculation_with_custom_xc_custom_params(self, charge, spin):
hybrid_coeff, rsh_params = utils.get_hybrid_rsh_params('b97m_v')
res_libxc = scf.run_scf_for_mol(atom='H 0. 0. 0.;H 0. 0. 0.74',
charge=charge,
spin=spin,
xc='b97m_v',
basis='def2svpd')
res_custom = scf.run_scf_for_mol(atom='H 0. 0. 0.;H 0. 0. 0.74',
charge=charge,
spin=spin,
xc='b97m_v',
xc_fun=xc.make_eval_xc(
'wb97m_v',
params=mgga.B97MV_PARAMS),
hybrid_coeff=hybrid_coeff,
rsh_params=rsh_params,
basis='def2svpd')
for energy in ['Etot', 'Exc', 'Exx', 'Exxlr', 'Enlc']:
self.assertAlmostEqual(res_libxc[energy],
res_custom[energy],
delta=2e-6)
def test_scf_calculation_with_symbolic_functional(self, charge, spin):
hybrid_coeff, rsh_params = utils.get_hybrid_rsh_params('wb97m_v')
res_libxc = scf.run_scf_for_mol(atom='H 0. 0. 0.;H 0. 0. 0.74',
charge=charge,
spin=spin,
xc='wb97m_v',
basis='def2svpd')
res_custom = scf.run_scf_for_mol(
atom='H 0. 0. 0.;H 0. 0. 0.74',
charge=charge,
spin=spin,
xc='wb97m_v',
xc_fun=xc_functionals.wb97mv_short.make_eval_xc(
omega=rsh_params[0],
**xc_functionals.WB97MV_PARAMETERS_UTRANSFORM),
hybrid_coeff=hybrid_coeff,
rsh_params=rsh_params,
basis='def2svpd')
for energy in ['Etot', 'Exc', 'Exx', 'Exxlr', 'Enlc']:
self.assertAlmostEqual(res_libxc[energy],
res_custom[energy],
delta=2e-6)
def test_get_hybrid_rsh_params(self):
hybrid_coeff, rsh_params = utils.get_hybrid_rsh_params('wb97m_v')
self.assertAlmostEqual(hybrid_coeff, 1.0)
self.assertSequenceAlmostEqual(rsh_params, (0.3, 1.0, -0.85))