frequencies = dict()
intensities = dict()
snapnums_f = dict()
dipoles = dict()
snapnums_d = dict()
print("Parsing frequencies/intensities...")
for method in methods:
frequencies[method] = dict()
intensities[method] = dict()
snapnums_f[method] = dict()
for basis_set in outputfiles[method]:
frequencies[method][basis_set] = dict()
intensities[method][basis_set] = dict()
snapnums_f[method][basis_set] = dict()
for n_qm in (0, ):
m_bs_qm_frequencies, m_bs_qm_intensities, m_bs_qm_snapnums_f = get_CO2_frequencies_d(outputfiles[method][basis_set][n_qm])
frequencies[method][basis_set][n_qm] = m_bs_qm_frequencies
intensities[method][basis_set][n_qm] = m_bs_qm_intensities
snapnums_f[method][basis_set][n_qm] = m_bs_qm_snapnums_f
print("Parsing dipoles...")
for method in methods:
dipoles[method] = dict()
snapnums_d[method] = dict()
for basis_set in outputfiles[method]:
dipoles[method][basis_set] = dict()
snapnums_d[method][basis_set] = dict()
for n_qm in (0, ):
m_bs_qm_dipoles, m_bs_qm_snapnums_d = get_dipoles_d(outputfiles[method][basis_set][n_qm])
dipoles[method][basis_set][n_qm] = m_bs_qm_dipoles
snapnums_d[method][basis_set][n_qm] = m_bs_qm_snapnums_d
with open('frequencies.pypickle', 'wb') as picklefile:
snapnums_d = dict()
print("Parsing frequencies/intensities...")
for CO2_type in CO2_types:
frequencies[CO2_type] = dict()
intensities[CO2_type] = dict()
snapnums_f[CO2_type] = dict()
for method in methods:
frequencies[CO2_type][method] = dict()
intensities[CO2_type][method] = dict()
snapnums_f[CO2_type][method] = dict()
for basis_set in outputfiles[CO2_type][method]:
frequencies[CO2_type][method][basis_set] = dict()
intensities[CO2_type][method][basis_set] = dict()
snapnums_f[CO2_type][method][basis_set] = dict()
for n_qm in (0, ):
m_bs_qm_frequencies, m_bs_qm_intensities, m_bs_qm_snapnums_f = get_CO2_frequencies_d(outputfiles[CO2_type][method][basis_set][n_qm], do_4fs=True)
frequencies[CO2_type][method][basis_set][n_qm] = m_bs_qm_frequencies
intensities[CO2_type][method][basis_set][n_qm] = m_bs_qm_intensities
snapnums_f[CO2_type][method][basis_set][n_qm] = m_bs_qm_snapnums_f
print("Parsing dipoles...")
for CO2_type in CO2_types:
dipoles[CO2_type] = dict()
snapnums_d[CO2_type] = dict()
for method in methods:
dipoles[CO2_type][method] = dict()
snapnums_d[CO2_type][method] = dict()
for basis_set in outputfiles[CO2_type][method]:
dipoles[CO2_type][method][basis_set] = dict()
snapnums_d[CO2_type][method][basis_set] = dict()
for n_qm in (0, ):
m_bs_qm_dipoles, m_bs_qm_snapnums_d = get_dipoles_d(outputfiles[CO2_type][method][basis_set][n_qm])
filenames_freq_2qm = filter_n_mm_into_dict(outputs_freq_2qm)
filenames_freq_3qm = filter_n_mm_into_dict(outputs_freq_3qm)
filenames_freq_noCT_1qm = filter_n_mm_into_dict(outputs_freq_noCT_1qm)
filenames_freq_noCT_2qm = filter_n_mm_into_dict(outputs_freq_noCT_2qm)
filenames_freq_noCT_3qm = filter_n_mm_into_dict(outputs_freq_noCT_3qm)
filenames_eda_covp_1qm = filter_n_mm_into_dict(outputs_eda_covp_1qm)
filenames_eda_covp_2qm = filter_n_mm_into_dict(outputs_eda_covp_2qm)
filenames_eda_covp_3qm = filter_n_mm_into_dict(outputs_eda_covp_3qm)
if args.parse_operation == "save":
print("Extracting valuable information from outputs...")
if args.parse_frequencies:
print("Parsing frequencies/intensities...")
frequencies_CO2_0qm, intensities_CO2_0qm, snapnums_frequencies_CO2_0qm = get_CO2_frequencies_d(filenames_freq_0qm)
frequencies_CO2_1qm, intensities_CO2_1qm, snapnums_frequencies_CO2_1qm = get_CO2_frequencies_d(filenames_freq_1qm)
frequencies_CO2_2qm, intensities_CO2_2qm, snapnums_frequencies_CO2_2qm = get_CO2_frequencies_d(filenames_freq_2qm)
frequencies_CO2_3qm, intensities_CO2_3qm, snapnums_frequencies_CO2_3qm = get_CO2_frequencies_d(filenames_freq_3qm)
print("Parsing frequencies/intensities (w/o charge transfer)...")
frequencies_noCT_CO2_1qm, intensities_noCT_CO2_1qm, snapnums_frequencies_noCT_CO2_1qm = get_CO2_frequencies_d(filenames_freq_noCT_1qm)
frequencies_noCT_CO2_2qm, intensities_noCT_CO2_2qm, snapnums_frequencies_noCT_CO2_2qm = get_CO2_frequencies_d(filenames_freq_noCT_2qm)
frequencies_noCT_CO2_3qm, intensities_noCT_CO2_3qm, snapnums_frequencies_noCT_CO2_3qm = get_CO2_frequencies_d(filenames_freq_noCT_3qm)
frequencies_CO2_d = {
0: frequencies_CO2_0qm,
1: frequencies_CO2_1qm,
2: frequencies_CO2_2qm,
3: frequencies_CO2_3qm,
}
intensities_CO2_d = {
0: intensities_CO2_0qm,
