def process_gw_calculation(path: str) -> dict:
"""
:param str path: Path to GW files
:return: dict Processed GW data
"""
print('Reading data from ', path)
gw_data = parse_gw_info(path)
qp_data = parse_gw_evalqp(path)
results = process_gw_gamma_point(gw_data, qp_data)
if not results:
return {
'delta_E_qp': [],
're_self_energy_VBM': [],
're_self_energy_CBm': []
}
X_point = [0., 0.5, 0.5]
Gamma_point = [0., 0., 0.]
# Specific to the A1 system X (valence) -> Gamma (conduction)
results_x_gamma = process_gw_gap(gw_data, qp_data, X_point, Gamma_point)
results_x_x = process_gw_gap(gw_data, qp_data, X_point, X_point)
return {
'E_qp': np.array(results['E_qp']),
'E_ks': np.array(results['E_ks']),
'E_qp_X_Gamma': np.array(results_x_gamma['E_qp']),
'E_ks_X_Gamma': np.array(results_x_gamma['E_ks']),
'E_qp_X_X': np.array(results_x_x['E_qp']),
'E_ks_X_X': np.array(results_x_x['E_ks']),
'delta_E_qp': np.array(results['E_qp'] - results['E_ks']),
're_self_energy_VBM': np.array(results['re_sigma_VBM']),
're_self_energy_CBm': np.array(results['re_sigma_CBm'])
}
def process_gw_calculation(path: str, gaps: List[Gap]) -> dict:
"""
Process GW calculation results for VB and CB points specified in gaps
:param str path: Path to GW files
:param List[Gap] gaps: List of VB and CB points
:return: dict gw_results: Processed GW data for QP and KS energies for specified gaps
"""
print('Reading data from ', path)
gw_data = parse_gw_info(path)
qp_data = parse_gw_evalqp(path)
gw_results = {}
for gap in gaps:
results = process_gw_gap(gw_data, qp_data, gap.v, gap.c)
gap_label = gap.v_label + '_' + gap.c_label
try:
gw_results['E_qp_' + gap_label] = np.array(results['E_qp'])
gw_results['E_ks_' + gap_label] = np.array(results['E_ks'])
gw_results['delta_E_qp_' + gap_label] = np.array(results['E_qp'] - results['E_ks'])
except KeyError:
return gw_results
return gw_results
def process_gw_calculation(path: str, gaps: List[Gap]) -> dict:
"""
Process GW calculation results for VB and CB points specified in gaps
:param str path: Path to GW files
:param List[Gap] gaps: List of VB and CB points
:return: dict gw_results: Processed GW data for QP and KS energies for specified gaps
"""
print('Reading data from ', path)
gw_data = parse_gw_info(path)
qp_data = parse_gw_evalqp(path)
gw_results = {}
for gap in gaps:
results = process_gw_gap(gw_data, qp_data, gap.v, gap.c)
gap_label = gap.v_label + '_' + gap.c_label
try:
gw_results['E_qp_' + gap_label] = np.array(results['E_qp'])
gw_results['E_ks_' + gap_label] = np.array(results['E_ks'])
gw_results['delta_E_qp_' + gap_label] = np.array(results['E_qp'] -
results['E_ks'])
except KeyError:
return gw_results
# Haven't tested these, but assume same irrespective of k-point?:
#gw_results['re_self_energy_VBM_' + gap.v_label] = np.array(results['re_sigma_VBM'])
#gw_results['re_self_energy_CBm' + gap.c_label] = np.array(results['re_sigma_CBm'])
return gw_results
def process_gw_calculation(path: str) -> dict:
"""
This could be a more generic routine
# TODO(Alex) Check parse_gw_evalqp parser is valid (and replace with one from exciting tools)
:param str path: Path to GW files
:return: dict Processed GW data
"""
print('Reading data from ', path)
gw_data = parse_gw_info(path)
qp_data = parse_gw_evalqp(path)
results = process_gw_gamma_point(gw_data, qp_data)
if not results:
return {
'delta_E_qp': [],
're_self_energy_VBM': [],
're_self_energy_CBm': []
}
X_point = [0., 0.5, 0.5]
Gamma_point = [0., 0., 0.]
# Specific to the A1 system X (valence) -> Gamma (conduction)
results_x_gamma = process_gw_gap(gw_data, qp_data, X_point, Gamma_point)
results_x_x = process_gw_gap(gw_data, qp_data, X_point, X_point)
return {
'E_qp': np.array(results['E_qp']),
'E_ks': np.array(results['E_ks']),
'E_qp_X_Gamma': np.array(results_x_gamma['E_qp']),
'E_ks_X_Gamma': np.array(results_x_gamma['E_ks']),
'E_qp_X_X': np.array(results_x_x['E_qp']),
'E_ks_X_X': np.array(results_x_x['E_ks']),
'delta_E_qp': np.array(results['E_qp'] - results['E_ks']),
're_self_energy_VBM': np.array(results['re_sigma_VBM']),
're_self_energy_CBm': np.array(results['re_sigma_CBm'])
}