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))
0.000000000, 0.000000000, 0.959800163, 0.000000000,
0.000000000, 0.814629717, -0.814629717
]]
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])
class TestWfnsympy(unittest.TestCase):
def setUp(self):
basis = {
'name':
'STO-3G',
'primitive_type':
'gaussian',
'atoms': [{
'symbol':
'O',
'shells': [{
'shell_type':
's',
'p_exponents': [130.70932, 23.808861, 6.4436083],
'con_coefficients':
[0.154328969, 0.535328136, 0.444634536],
'p_con_coefficients': [0.0, 0.0, 0.0]
}, {
'shell_type':
'sp',
'p_exponents': [5.0331513, 1.1695961, 0.380389],
'con_coefficients':
[-0.0999672287, 0.399512825, 0.700115461],
'p_con_coefficients':
[0.155916268, 0.607683714, 0.391957386]
}]
}, {
'symbol':
'H',
'shells': [{
'shell_type':
's',
'p_exponents': [3.42525091, 0.62391373, 0.1688554],
'con_coefficients':
[0.154328971, 0.535328142, 0.444634542],
'p_con_coefficients': [0.0, 0.0, 0.0]
}]
}, {
'symbol':
'H',
'shells': [{
'shell_type':
's',
'p_exponents': [3.42525091, 0.62391373, 0.1688554],
'con_coefficients':
[0.154328971, 0.535328142, 0.444634542],
'p_con_coefficients': [0.0, 0.0, 0.0]
}]
}]
}
mo_coefficients = [[
0.994216442, 0.025846814, 0.000000000, 0.000000000, -0.004164076,
-0.005583712, -0.005583712
],
[
0.233766661, -0.844456594, 0.000000000,
0.000000000, 0.122829781, -0.155593214,
-0.155593214
],
[
0.000000000, 0.000000000, 0.612692349,
0.000000000, 0.000000000, -0.449221684,
0.449221684
],
[
-0.104033343, 0.538153649, 0.000000000,
0.000000000, 0.755880259, -0.295107107,
-0.295107107
],
[
0.000000000, 0.000000000, 0.000000000,
-1.000000000, 0.000000000, 0.000000000,
0.000000000
],
[
-0.125818566, 0.820120983, 0.000000000,
0.000000000, -0.763538862, -0.769155124,
-0.769155124
],
[
0.000000000, 0.000000000, 0.959800163,
0.000000000, 0.000000000, 0.814629717,
-0.814629717
]]
self.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],
group='C2v')
self.wf_results.print_alpha_mo_IRD()
def test_csm_coef(self):
csm_coef_test = [0, 0, 0, 0]
np.testing.assert_allclose(csm_coef_test,
self.wf_results.csm_coef,
atol=1e-5)
def test_mo_SOEVs_a(self):
mo_soevs_a_test = [[1, 1, 1, 1], [1, 1, 1, 1], [1, -1, 1, -1],
[1, 1, 1, 1], [1, -1, -1, 1]]
self.wf_results.print_overlap_mo_alpha()
np.testing.assert_allclose(mo_soevs_a_test,
self.wf_results.mo_SOEVs_a,
atol=1e-5)
def test_wf_SOEVs_a(self):
wf_soevs_a_test = [1, 1, -1, -1]
np.testing.assert_allclose(wf_soevs_a_test,
self.wf_results.wf_SOEVs_a,
atol=1e-5)
def test_grim_coef(self):
grim_coef_test = [0, 0, 0, 0]
np.testing.assert_allclose(grim_coef_test,
self.wf_results.grim_coef,
atol=1e-5)