def setUp(self):
coords = [
[0.000000, 0.000000, 0.000000],
[0.000000, 0.000000, 1.089000],
[1.026719, 0.000000, -0.363000],
[-0.513360, -0.889165, -0.363000],
[-0.513360, 0.889165, -0.363000],
]
self.coords = coords
mol = Molecule(["C", "H", "H", "H", "H"], coords)
self.cellin = FiestaInput(
mol,
correlation_grid={"dE_grid": "0.500", "n_grid": "14"},
Exc_DFT_option={"rdVxcpsi": "1"},
COHSEX_options={
"eigMethod": "C",
"mix_cohsex": "0.500",
"nc_cohsex": "0",
"nit_cohsex": "0",
"nv_cohsex": "0",
"resMethod": "V",
"scf_cohsex_wf": "0",
},
GW_options={"nc_corr": "10", "nit_gw": "3", "nv_corr": "10"},
BSE_TDDFT_options={
"do_bse": "1",
"do_tddft": "0",
"nc_bse": "382",
"nit_bse": "50",
"npsi_bse": "1",
"nv_bse": "21",
},
)
def test_str_and_from_string(self):
ans = '# number of atoms and species\n 5 2\n# number of valence bands\n 5\n' \
'# number of points and spacing in eV for correlation grid\n 14 0.500\n' \
'# relire=1 ou recalculer=0 Exc DFT\n 1\n' \
'# number of COHSEX corrected occp and unoccp bands: C=COHSEX H=HF\n 0 0 C\n' \
'# number of COHSEX iter, scf on wfns, mixing coeff; V=RI-V I=RI-D\n 0 V 0 0.500\n' \
'# number of GW corrected occp and unoccp bands\n 10 10\n# number of GW iterations\n 3\n' \
'# dumping for BSE and TDDFT\n 1 0\n' \
'# number of occp. and virtual bands fo BSE: nocore and up to 40 eVs\n 21 382\n' \
'# number of excitations needed and number of iterations\n 1 50\n' \
'# list of symbols in order\nC\nH\n' \
'# scaling factor\n 1.000\n# atoms x,y,z cartesian .. will be multiplied by scale\n 0.0 0.0 0.0 1\n' \
' 0.0 0.0 1.089 2\n 1.026719 0.0 -0.363 2\n -0.51336 -0.889165 -0.363 2\n -0.51336 0.889165 -0.363 2' \
'\n '
self.assertEqual(str(self.cellin), ans)
cellin = FiestaInput.from_string(ans)
self.assertEqual(cellin.GW_options['nc_corr'], '10')
self.assertEqual(cellin.COHSEX_options['eigMethod'], 'C')
def setUp(self):
coords = [[0.000000, 0.000000, 0.000000],
[0.000000, 0.000000, 1.089000],
[1.026719, 0.000000, -0.363000],
[-0.513360, -0.889165, -0.363000],
[-0.513360, 0.889165, -0.363000]]
self.coords = coords
mol = Molecule(["C", "H", "H", "H", "H"], coords)
self.cellin = FiestaInput(mol,
correlation_grid={
'dE_grid': u'0.500',
'n_grid': u'14'
},
Exc_DFT_option={'rdVxcpsi': u'1'},
COHSEX_options={
'eigMethod': u'C',
'mix_cohsex': u'0.500',
'nc_cohsex': u'0',
'nit_cohsex': u'0',
'nv_cohsex': u'0',
'resMethod': u'V',
'scf_cohsex_wf': u'0'
},
GW_options={
'nc_corr': u'10',
'nit_gw': u'3',
'nv_corr': u'10'
},
BSE_TDDFT_options={
'do_bse': u'1',
'do_tddft': u'0',
'nc_bse': u'382',
'nit_bse': u'50',
'npsi_bse': u'1',
'nv_bse': u'21'
})
def test_init(self):
mol = Molecule(["C", "H", "H", "H", "H"], self.coords)
cellin = FiestaInput(mol)
self.assertEqual(cellin.molecule.spin_multiplicity, 1)
def test_str_and_from_string(self):
ans = '# number of atoms and species\n 5 2\n# number of valence bands\n 5\n# number of points and spacing in eV for correlation grid\n 14 0.500\n# relire=1 ou recalculer=0 Exc DFT\n 1\n# number of COHSEX corrected occp and unoccp bands: C=COHSEX H=HF\n 0 0 C\n# number of COHSEX iter, scf on wfns, mixing coeff; V=RI-V I=RI-D\n 0 V 0 0.500\n# number of GW corrected occp and unoccp bands\n 10 10\n# number of GW iterations\n 3\n# dumping for BSE and TDDFT\n 1 0\n# number of occp. and virtual bands fo BSE: nocore and up to 40 eVs\n 21 382\n# number of excitations needed and number of iterations\n 1 50\n# list of symbols in order\nC\nH\n# scaling factor\n 1.000\n# atoms x,y,z cartesian .. will be multiplied by scale\n 0.0 0.0 0.0 1\n 0.0 0.0 1.089 2\n 1.026719 0.0 -0.363 2\n -0.51336 -0.889165 -0.363 2\n -0.51336 0.889165 -0.363 2\n '
self.assertEqual(str(self.cellin), ans)
cellin = FiestaInput.from_string(ans)
self.assertEqual(cellin.GW_options['nc_corr'], '10')
self.assertEqual(cellin.COHSEX_options['eigMethod'], 'C')