Adding LDAU pot rms parsing for impurity calculations

masci_tools/io/parsers/kkrimp_parser_functions.py

@@ -21,8 +21,8 @@
 __copyright__ = ('Copyright (c), 2018, Forschungszentrum Jülich GmbH,'
  'IAS-1/PGI-1, Germany. All rights reserved.')
 __license__ = 'MIT license, see LICENSE.txt file'
-__version__ = '0.8.0'
-__contributors__ = ('Philipp Rüßmann', 'Fabian Bertoldo')
+__version__ = '0.8.1'
+__contributors__ = ('Philipp Rüßmann', 'Fabian Bertoldo', 'David Antognini Silva')
 
 ####################################################################################
 
@@ -359,11 +359,14 @@ def parse_kkrimp_outputfile(self, out_dict, file_dict, debug=False, ignore_nan=F
  # also initialize convegence_group where all info stored for all iterations is kept
  out_dict['convergence_group'] = tmp_dict
  try:
- rms_charge, rms_spin, result_atoms_last_charge, result_atoms_last_spin = get_rms(files['outfile'],
- files['out_log'],
- debug=debug)
+ rms_charge, rms_ldau, rms_spin, result_atoms_last_charge, result_atoms_last_spin = get_rms(files['outfile'],
+ files['out_log'],
+ debug=debug,
+ is_imp_calc=True)
  tmp_dict['rms'] = rms_charge[-1]
  tmp_dict['rms_all_iterations'] = rms_charge
+ tmp_dict['rms_LDAU'] = rms_ldau[-1]
+ tmp_dict['rms_LDAU_all_iterations'] = rms_ldau
  tmp_dict['rms_per_atom'] = result_atoms_last_charge
  if len(rms_spin) > 0:
  tmp_dict['rms_spin'] = rms_spin[-1]

masci_tools/io/parsers/kkrparser_functions.py

@@ -25,8 +25,8 @@
 __copyright__ = ('Copyright (c), 2017, Forschungszentrum Jülich GmbH,'
  'IAS-1/PGI-1, Germany. All rights reserved.')
 __license__ = 'MIT license, see LICENSE.txt file'
-__contributors__ = 'Philipp Rüßmann'
-__version__ = '1.8.2'
+__contributors__ = 'Philipp Rüßmann, David Antognini Silva'
+__version__ = '1.8.3'
 
 ####################################################################################
 
@@ -70,7 +70,7 @@ def parse_array_float(outfile, searchstring, splitinfo, replacepair=None, debug=
  return res
 
 
-def get_rms(outfile, outfile2, debug=False):
+def get_rms(outfile, outfile2, debug=False, is_imp_calc=False):
  """
  Get rms error per atom (both values for charge and spin) and total (i.e. average) value
  """
@@ -79,6 +79,10 @@ def get_rms(outfile, outfile2, debug=False):
  rms_charge = parse_array_float(outfile, 'average rms-error', [2, '=', 1, 0], ['D', 'E'], debug=debug)
  if debug:
  print(rms_charge)
+ if is_imp_calc == True:
+ rms_ldau = parse_array_float(outfile, 'TOTAL RMS-ERROR for LDA+U:', [2, ':', 1, 0], debug=debug)
+ if debug:
+ print(rms_ldau)
  rms_spin = parse_array_float(
  outfile, ' v+ - v-', [1, '=', 1],
  ['D', 'E']) # this should be in the line after 'average rms-error' but is only present if NSPIN==2
@@ -98,7 +102,10 @@ def get_rms(outfile, outfile2, debug=False):
  niter) # number of atoms in system, needed to take only atom resolved rms of last iteration
  if debug:
  print(natoms)
- return rms_charge, rms_spin, rms_charge_atoms[-natoms:], rms_spin_atoms[-natoms:]
+ if is_imp_calc == True:
+ return rms_charge, rms_ldau, rms_spin, rms_charge_atoms[-natoms:], rms_spin_atoms[-natoms:]
+ else:
+ return rms_charge, rms_spin, rms_charge_atoms[-natoms:], rms_spin_atoms[-natoms:]
 
 
 def get_noco_rms(outfile, debug=False):