def test_degenerate_3(self):
configurations = [
[[1, 1, 1, 1, 1, 1, 0, 0, 0], [1, 1, 1, 1, 1, 0, 1, 0, 0]],
[[1, 1, 1, 1, 1, 1, 0, 0, 0], [1, 1, 1, 1, 1, 0, 0, 1, 0]],
[[1, 1, 1, 1, 1, 0, 1, 0, 0], [1, 1, 1, 1, 1, 1, 0, 0, 0]],
[[1, 1, 1, 1, 1, 0, 1, 0, 0], [1, 1, 1, 1, 1, 0, 0, 1, 0]],
[[1, 1, 1, 1, 1, 0, 0, 1, 0], [1, 1, 1, 1, 1, 1, 0, 0, 0]],
[[1, 1, 1, 1, 1, 0, 0, 1, 0], [1, 1, 1, 1, 1, 0, 1, 0, 0]],
]
for conf_alpha, conf_beta in configurations:
print(conf_alpha, conf_beta)
wf_results = WfnSympy(
coordinates=self.data['coordinates'],
symbols=self.data['symbols'],
basis=self.data['basis'],
axis=[
-0.5634811520306573, 0.5937396995245904,
-0.5744233286650642
],
axis2=[
-0.5910397590456458, -0.5756503475754583,
0.5650652002764983
],
alpha_mo_coeff=self.data['mo_coefficients']['alpha'],
group='Td',
alpha_occupancy=conf_alpha,
beta_occupancy=conf_beta,
)
wf_results.print_alpha_mo_IRD()
wf_results.print_wf_mo_IRD()
wf_alpha = np.round(wf_results.wf_IRd_a, decimals=2)
wf_beta = np.round(wf_results.wf_IRd_b, decimals=2)
wf_total = np.round(wf_results.wf_IRd, decimals=2)
print(wf_alpha, wf_beta, wf_total)
self.assertTupleEqual(tuple(wf_alpha), (0., 0., 0., 1., 0.))
self.assertTupleEqual(tuple(wf_beta), (0., 0., 0., 1., 0.))
self.assertTupleEqual(tuple(wf_total), (0., 0., 0., 0.5, 0.5))
wf_results = WfnSympy(
coordinates=[[0.0000000000, 0.0000000000, -0.0428008531],
[-0.7581074140, 0.0000000000, -0.6785995734],
[0.7581074140, 0.000000000, -0.6785995734]],
symbols=['O', 'H', 'H'],
basis=basis,
alpha_mo_coeff=mo_coefficients[:5],
alpha_occupancy=[0, 1, 1, 0, 0],
beta_occupancy=[1, 1, 1, 1, 1],
group='c2v')
wf_results.print_alpha_mo_IRD()
wf_results.print_overlap_mo_alpha()
wf_results.print_overlap_wf()
wf_results.print_wf_mo_IRD()
def get_orbital_state(orbital_soev):
state_orb = SymmetryBase(group='c2v',
rep=pd.Series(orbital_soev,
index=["E", "C2", "sv_xz",
"sd_yz"]))
return state_orb
o1 = get_orbital_state(wf_results.mo_SOEVs_a[0])
o2 = get_orbital_state(wf_results.mo_SOEVs_a[1])
o3 = get_orbital_state(wf_results.mo_SOEVs_a[2])
o4 = get_orbital_state(wf_results.mo_SOEVs_a[3])
o5 = get_orbital_state(wf_results.mo_SOEVs_a[4])