def test_eth_00_ras22(self):
rasci = dict(self.rem)
if do_alpha_beta:
rasci.update({'ras_elec_alpha': 1,
'ras_elec_beta': 1})
# create qchem input
txt_input = create_qchem_input(self.molecule, **rasci)
# calculate and parse qchem output
output = get_output_from_qchem(txt_input,
processors=4,
store_full_output=True,
force_recalculation=recalculate)
data = parser_rasci(output)
filename = self.__class__.__name__ + '_ras22.yaml'
# create reference file
if ctrl_print:
with open(filename, 'w') as outfile:
yaml.dump(data, outfile, default_flow_style=False, allow_unicode=True)
with open(filename, 'r') as stream:
data_loaded = yaml.load(stream, Loader=yaml.Loader)
data = standardize_dictionary(data, decimal=2)
#print(data)
print(data_loaded)
data_loaded = standardize_dictionary(data_loaded, decimal=2)
self.assertDictEqual(data, data_loaded)
def test_srdft(self):
# create qchem input
qc_input = create_qchem_input(
self.molecule,
jobtype='sp',
exchange='hf',
correlation='rasci',
basis='6-31G(d,p)',
ras_act=2,
ras_elec=2,
ras_spin_mult=0,
ras_roots=2,
ras_do_hole=True,
ras_sts_tm=True,
# rasci sr-dft
ras_omega=400,
ras_srdft_cor='srpw92',
ras_srdft_exc='srpbe',
ras_natorb=False,
set_iter=30,
ras_srdft_damp=0.5)
#from pyqchem.cache import SqlCache as CacheSystem
#cache = CacheSystem()
#cache.list_database()
#output = cache.retrieve_calculation_data(qc_input, 'fullout')
#print(output)
# calculate and parse qchem output
output = get_output_from_qchem(qc_input,
processors=4,
force_recalculation=recalculate,
store_full_output=True)
print(output)
data = parser_rasci(output)
filename = dir_path + '/' + self.__class__.__name__ + '_srdft.yaml'
if remake_tests:
with open(filename, 'w') as outfile:
yaml.dump(data,
outfile,
default_flow_style=False,
allow_unicode=True)
data = standardize_dictionary(data, decimal=2)
with open(filename, 'r') as stream:
data_loaded = yaml.load(stream, Loader=yaml.Loader)
print(data_loaded)
data_loaded = standardize_dictionary(data_loaded, decimal=2)
self.assertDictEqual(data, data_loaded)
def test_srdft(self):
# create qchem input
txt_input = create_qchem_input(
self.molecule,
jobtype='sp',
exchange='hf',
correlation='rasci',
basis='6-31G(d,p)',
ras_act=4,
ras_elec=4,
ras_spin_mult=0,
ras_roots=6,
ras_do_hole=True,
ras_sts_tm=True,
# rasci sr-dft
ras_omega=300,
ras_srdft_cor='srpbe',
ras_srdft_exc='srlsda',
ras_natorb=False,
set_iter=30,
ras_srdft_damp=0.5)
print(txt_input.get_txt())
# calculate and parse qchem output
output = get_output_from_qchem(txt_input,
processors=4,
force_recalculation=recalculate,
store_full_output=True)
print(output)
data = parser_rasci(output)
print(data)
filename = dir_path + '/' + self.__class__.__name__ + '_srdft.yaml'
if remake_tests:
with open(filename, 'w') as outfile:
yaml.dump(data,
outfile,
default_flow_style=False,
allow_unicode=True)
data = standardize_dictionary(data)
with open(filename, 'r') as stream:
data_loaded = yaml.load(stream, Loader=yaml.Loader)
print(data_loaded)
data_loaded = standardize_dictionary(data_loaded)
self.assertDictEqual(data, data_loaded)
def test_rasci(self):
# create qchem input
txt_input = create_qchem_input(self.molecule,
jobtype='sp',
exchange='hf',
correlation='rasci',
basis='sto-3g',
ras_act=4,
ras_elec=4,
ras_spin_mult=1,
ras_roots=6,
ras_print=5,
ras_do_hole=True,
ras_sts_tm=True)
# calculate and parse qchem output
output = get_output_from_qchem(txt_input,
processors=4,
force_recalculation=recalculate,
store_full_output=True)
print(output)
data = parser_rasci(output)
print(data)
filename = dir_path + '/' + self.__class__.__name__ + '_rasci.yaml'
if remake_tests:
with open(filename, 'w') as outfile:
yaml.dump(data,
outfile,
default_flow_style=False,
allow_unicode=True)
data = standardize_dictionary(data, decimal=2)
with open(filename, 'r') as stream:
data_loaded = yaml.load(stream, Loader=yaml.Loader)
print(data_loaded)
data_loaded = standardize_dictionary(data_loaded, decimal=2)
self.assertDictEqual(data, data_loaded)
def test_eth_00_ras44(self):
rasci = dict(self.rem)
rasci.update({'ras_act': 4,
'ras_elec': 4,
'ras_occ': 6})
if do_alpha_beta:
rasci.update({'ras_elec_alpha': 2,
'ras_elec_beta': 2})
# create qchem input
txt_input = create_qchem_input(self.molecule, **rasci)
# calculate and parse qchem output
output = get_output_from_qchem(txt_input, processors=4)
print(output)
data = basic_rasci(output)
print(data)
filename = self.__class__.__name__ + '_ras44.yaml'
# creat reference file
if ctrl_print:
with open(filename, 'w') as outfile:
yaml.dump(data, outfile, default_flow_style=False, allow_unicode=True)
with open(filename, 'r') as stream:
data_loaded = yaml.safe_load(stream)
data = standardize_dictionary(data)
print(data_loaded)
data_loaded = standardize_dictionary(data_loaded)
self.assertDictEqual(data, data_loaded)
