def test_CorrectionResults():
path = r'C:\Users\ccccc\PycharmProjects\Layer_Structure_Caculation\Test\cluster\x_2.5\d_int_3.70'
job = Job(path)
job.method = 'avtz_rpa_cc'
CR = Results.CorrectionResult(job)
CR.read_energy()
def results(path):
# get jobs
correction_jobs, root_jobs = get_jobs(path)
correction_jobs_dict = {}
# read results of correction
init_dist = read_init_dis(path)
if not if_results_json_exits(path) and len(correction_jobs) != 0:
Correction.read_all_results(correction_jobs, init_dist)
correction_results = []
for job in correction_jobs:
CoRe = Results.CorrectionResult(job)
correction_results.append(CoRe)
# choose different correction resluts and catagorize by basis-set
method_error_jobs = []
method_error_dict = {}
iext1_rpa_dict = {}
bas_rpa_iext1_dict = {}
for Res in correction_results:
# if Res.step == 'rpa_cc':
if '_cc' in Res.step:
method_error_jobs.append(Res)
if Res.bs not in method_error_dict:
method_error_dict[Res.bs] = {Res.coord: Res}
else:
method_error_dict[Res.bs][Res.coord] = Res
# elif Res.step == 'bas_rpa_iext1':
elif 'bas_' in Res.step:
if Res.bs not in bas_rpa_iext1_dict:
bas_rpa_iext1_dict[Res.bs] = {Res.coord: Res}
else:
bas_rpa_iext1_dict[Res.bs][Res.coord] = Res
# elif Res.step == 'iext1_rpa':
elif Res.step == 'iext1_rpa' or Res.step == 'iext1_lmp2':
if Res.bs not in iext1_rpa_dict:
iext1_rpa_dict[Res.bs] = {Res.coord: Res}
else:
iext1_rpa_dict[Res.bs][Res.coord] = Res
coord_set = {job.coord for job in method_error_jobs}
coord_list = list(coord_set)
# get extraplation values
extrap_method_error = {'avdtz': {}, 'avtqz': {}}
extrap_iext1_rpa = {'avdtz': {}, 'avtqz': {}}
basis_set_correction = {'avdtz': {}, 'avtqz': {}}
for coord in coord_list:
# method error correction
if 'avdz' and 'avtz' in method_error_dict:
if coord in method_error_dict['avdz'] and method_error_dict['avtz']:
avdz = method_error_dict['avdz'][coord]
avtz = method_error_dict['avtz'][coord]
avdtz = deepcopy(avtz)
avdtz.set_extrapolation_energy(avdz, avtz, [2, 3])
avdtz.bs = 'av(d/t)z'
extrap_method_error['avdtz'][coord] = avdtz
# else:
# print(coord)
if 'avtz' and 'avqz' in method_error_dict:
if coord in method_error_dict['avtz'] and method_error_dict['avqz']:
avtz = method_error_dict['avtz'][coord]
avqz = method_error_dict['avqz'][coord]
avtqz = deepcopy(avqz)
avtqz.set_extrapolation_energy(avtz, avqz, [3, 4])
avtqz.bs = 'av(t/q)z'
extrap_method_error['avtqz'][coord] = avtqz
# else:
# print(coord)
# basis set correction
# iext1
if 'avdz' and 'avtz' in iext1_rpa_dict:
if coord in iext1_rpa_dict['avdz'] and iext1_rpa_dict['avtz']:
avdz = iext1_rpa_dict['avdz'][coord]
avtz = iext1_rpa_dict['avtz'][coord]
avdtz = deepcopy(avtz)
avdtz.set_extrapolation_energy(avdz, avtz, [2, 3])
avdtz.bs = 'av(d/t)z'
extrap_iext1_rpa['avdtz'][coord] = avdtz
if 'avtz' and 'avqz' in iext1_rpa_dict:
if coord in iext1_rpa_dict['avtz'] and iext1_rpa_dict['avqz']:
avtz = iext1_rpa_dict['avtz'][coord]
avqz = iext1_rpa_dict['avqz'][coord]
avtqz = deepcopy(avtz)
avtqz.set_extrapolation_energy(avtz, avqz, [3, 4])
avtqz.bs = 'av(t/q)z'
extrap_iext1_rpa['avtqz'][coord] = avtqz
# get basis set correction
if len(extrap_iext1_rpa['avdtz']) != 0:
if coord in extrap_iext1_rpa[
'avdtz'] and coord in bas_rpa_iext1_dict['per']:
bs_correction = extrap_iext1_rpa['avdtz'][coord] - \
bas_rpa_iext1_dict['per'][coord]
bs_correction.bs = 'av(d/t)z'
basis_set_correction['avdtz'][coord] = bs_correction
if len(extrap_iext1_rpa['avtqz']) != 0:
if coord in extrap_iext1_rpa[
'avtqz'] and coord in bas_rpa_iext1_dict['per']:
bs_correction = extrap_iext1_rpa['avtqz'][coord] - \
bas_rpa_iext1_dict['per'][coord]
bs_correction.bs = 'av(t/q)z'
basis_set_correction['avtqz'][coord] = bs_correction
# record above data
results_file = os.path.join(path, 'final_results.json')
record_correction_results(basis_set_correction, coord_list,
extrap_iext1_rpa, extrap_method_error, init_dist,
results_file)
# get Hartree Fock values
hf2_json_file = os.path.join(path, 'hf2')
hf2_json_file = os.path.join(hf2_json_file, 'hf2.json')
hf2_coords = set()
hf2_jobs = []
for job in correction_jobs:
if job.coord not in hf2_coords:
job_path = job.path
new_job_path = job_path.replace('cluster', 'hf2')
new_job = Job(new_job_path)
hf2_jobs.append(new_job)
hf2_coords.add(new_job.coord)
for job in hf2_jobs[:]:
job_path = job.path
under_path = os.path.join(job_path, 'underlayer')
upper_path = os.path.join(job_path, 'upperlayer')
under_job = Job(under_path)
upper_job = Job(upper_path)
hf2_jobs.append(under_job)
hf2_jobs.append(upper_job)
if not os.path.exists(hf2_json_file) and len(hf2_jobs) != 0:
HF2.read_all_results_hf2(hf2_jobs, init_dist=init_dist)
hf2 = {}
for job in hf2_jobs:
coord = str(job.coord)
Res = Results.FResult(job)
Res.read_info_from_json()
if coord not in hf2:
hf2[coord] = {}
hf2[coord][job.layertype] = Res
# calculate layer energy
for coord in coord_list:
layer_Res = hf2[coord]['bilayer'] - \
hf2[coord]['upperlayer'] - hf2[coord]['underlayer']
layer_Res.record_data('layer energy')
layer_Res.record_data('hf', results_file)
hf2[coord]['layer energy'] = layer_Res
# get embedded fragment LdrCCD (RPA) values
rpa_jobs = []
for job in hf2_jobs:
job_path = job.path
new_job_path = job_path.replace('hf2', 'rpa')
new_job = Job(new_job_path)
rpa_jobs.append(new_job)
rpa_json_file = os.path.join(path, 'rpa')
rpa_json_file = os.path.join(rpa_json_file, 'rpa.json')
if not os.path.exists(rpa_json_file) and len(rpa_jobs) != 0:
RPA.read_and_record_all_results(rpa_jobs)
rpa = {}
for job in rpa_jobs:
coord = str(job.coord)
Res = Results.FResult(job)
Res.read_info_from_json()
if coord not in rpa:
rpa[coord] = {}
rpa[coord][job.layertype] = Res
# calculate layer energy
for coord in coord_list:
layer_Res = rpa[coord]['bilayer'] - \
rpa[coord]['upperlayer'] - rpa[coord]['underlayer']
rpa[coord]['layer energy'] = layer_Res
layer_Res.record_data('layer energy')
layer_Res.record_data('rpa', results_file)
# get final results
final_data = {'avdtz': {}, 'avtqz': {}}
for coord in coord_list:
if len(extrap_method_error['avdtz']) != 0:
final_data['avdtz'][coord] = hf2[coord]['layer energy'] + rpa[coord]['layer energy'] + \
extrap_method_error['avdtz'][coord] + extrap_iext1_rpa['avdtz'][coord]
if len(extrap_method_error['avtqz']) != 0:
final_data['avtqz'][coord] = hf2[coord]['layer energy'] + rpa[coord]['layer energy'] + \
extrap_method_error['avtqz'][coord] + extrap_iext1_rpa['avtqz'][coord]
# record data
for coord in coord_list:
try:
Results.record_data_json(final_data['avdtz'][coord],
'final reslut avdtz', results_file,
init_dist)
except Exception as e:
print(e)
try:
Results.record_data_json(final_data['avtqz'][coord],
'final reslut avtqz', results_file,
init_dist)
except Exception as e:
print(e)
rec = 'Data processing finished.\n'
rec += '***' * 25
print(rec)
record(path, rec)
