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)
n_frozen_core=0,
set_iter=1000,
mem_total=15000,
mem_static=900)
output_s = get_output_from_qchem(
qc_input_s,
processors=4,
force_recalculation=False,
# parser=parser_rasci,
store_full_output=True)
# print(output_s)
with open('qchem_output_{}.out'.format(atom.name), 'w') as f:
f.write(output_s)
output_s = parser_rasci(output_s)
output_t = get_output_from_qchem(qc_input_t,
processors=4,
force_recalculation=False,
parser=parser_rasci,
store_full_output=True)
print('\n---------------------------------------------')
print('Atom: {}'.format(atom.name))
print('Basis: {}'.format(basis_name))
print('Active space singlet (ele, act, occ): {}'.format(
active_spaces['singlet']))
print('---------------------------------------------')
for i, state in enumerate(output_s['excited_states']):
set_iter=1000,
mem_total=15000,
mem_static=900
)
output_d = get_output_from_qchem(qc_input_d,
processors=4,
force_recalculation=False,
# parser=parser_rasci,
store_full_output=True
)
# print(output_s)
with open('qchem_output_{}.out'.format(atom.name), 'w') as f:
f.write(output_d)
output_d = parser_rasci(output_d)
print('\n---------------------------------------------')
print('Atom: {}'.format(atom.name))
print('Basis: {}'.format(basis_name))
print('Active space (ele, act, occ): {}'.format(active_spaces))
print('---------------------------------------------')
for i, state in enumerate(output_d['excited_states']):
print('Energy state {} ({}): {: 18.12f} au'.format(i+1, state['multiplicity'], state['total_energy']))
print(' Alpha Beta Amplitude')
for j, conf in enumerate(state['configurations']):
print(' {} {} {:8.3f}'.format(conf['alpha'], conf['beta'], conf['amplitude']))
print('\nsoc_tot (cm-1) [imaginary part]')
print(' ' + ''.join(['{:^18}'.format(n) for n in range(1, 11)]))