def read_dens(self):
"""
Read the (transition) density matrices and some supplementary information.
"""
rtype = self.ioptions.get('rtype')
if self.ioptions['read_libwfa']: self.mos = None
if rtype == 'ricc2':
self.state_list = file_parser.file_parser_ricc2(
self.ioptions).read(self.mos)
elif rtype in ['tddft', 'escf', 'tmtddft']:
self.state_list = file_parser.file_parser_escf(self.ioptions).read(
self.mos)
elif rtype == 'libwfa':
self.state_list = file_parser.file_parser_libwfa(
self.ioptions).read()
elif rtype == 'qcadc':
self.state_list = file_parser.file_parser_qcadc(
self.ioptions).read()
elif rtype == 'qctddft':
self.state_list = file_parser.file_parser_qctddft(
self.ioptions).read(self.mos)
elif rtype in ['mcscf', 'colmcscf']:
self.state_list = file_parser.file_parser_col_mcscf(
self.ioptions).read(self.mos)
elif rtype in ['mrci', 'colmrci']:
self.state_list = file_parser.file_parser_col_mrci(
self.ioptions).read(self.mos)
elif rtype in ['rassi', 'molcas']:
self.state_list = file_parser.file_parser_rassi(
self.ioptions).read(self.mos)
elif rtype.lower() == 'nos':
self.state_list = file_parser.file_parser_nos(self.ioptions).read(
self.mos)
elif rtype.lower() in ['cclib', 'gamess', 'orca']:
# these are parsed with the external cclib library
ccli = cclib_interface.file_parser_cclib(self.ioptions)
errcode = ccli.check()
if errcode >= 2:
raise error_handler.MsgError(
"The file cannot be parsed by cclib")
print
self.mos = ccli.read_mos()
self.read2_mos()
self.state_list = ccli.read(self.mos)
# Write a Molden file if possible
if errcode == 0:
self.mos.write_molden_file(fname='MOs.mld')
self.ioptions['mo_file'] = 'MOs.mld'
else:
self.ioptions['molden_orbitals'] = False
else:
raise error_handler.ElseError(rtype, 'rtype')
self.extra_info()
def read_dens(self):
"""
Read the (transition) density matrices and some supplementary information.
"""
rtype = self.ioptions.get('rtype')
if self.ioptions['read_libwfa']: self.mos = None
if rtype=='ricc2':
self.state_list = file_parser.file_parser_ricc2(self.ioptions).read(self.mos)
elif rtype in ['tddft', 'escf', 'tmtddft']:
self.state_list = file_parser.file_parser_escf(self.ioptions).read(self.mos)
elif rtype=='libwfa':
self.state_list = file_parser.file_parser_libwfa(self.ioptions).read()
elif rtype=='qcadc':
self.state_list = file_parser.file_parser_qcadc(self.ioptions).read()
elif rtype=='qctddft':
self.state_list = file_parser.file_parser_qctddft(self.ioptions).read(self.mos)
elif rtype in ['mcscf', 'colmcscf']:
self.state_list = file_parser.file_parser_col_mcscf(self.ioptions).read(self.mos)
elif rtype in ['mrci', 'colmrci']:
self.state_list = file_parser.file_parser_col_mrci(self.ioptions).read(self.mos)
elif rtype in ['rassi', 'molcas']:
self.state_list = file_parser.file_parser_rassi(self.ioptions).read(self.mos)
elif rtype.lower() == 'nos':
self.state_list = file_parser.file_parser_nos(self.ioptions).read(self.mos)
elif rtype.lower() in ['cclib', 'gamess', 'orca']:
# these are parsed with the external cclib library
ccli = cclib_interface.file_parser_cclib(self.ioptions)
errcode = ccli.check()
if errcode >= 2: raise error_handler.MsgError("The file cannot be parsed by cclib")
print()
self.mos = ccli.read_mos()
self.read2_mos()
self.state_list = ccli.read(self.mos)
# Write a Molden file if possible
if errcode == 0:
self.mos.write_molden_file(fname='MOs.mld')
self.ioptions['mo_file'] = 'MOs.mld'
else:
self.ioptions['molden_orbitals'] = False
else:
raise error_handler.ElseError(rtype, 'rtype')
self.extra_info()
Check if a file can be read by cclib and if all the required information is available.
"""
import theo_header, cclib_interface, input_options, error_handler
import sys
theo_header.print_header('Check cclib')
print("cc_check.py <logfile>")
print("Check if a logfile can be parsed with cclib")
try:
logfile = sys.argv[1]
except IndexError:
raise error_handler.MsgError("Please enter the name of the logfile!")
ioptions = input_options.dens_ana_options(ifile=None, check_init=False)
ioptions['rtype'] = 'cclib'
ioptions['rfile'] = logfile
ccparser = cclib_interface.file_parser_cclib(ioptions)
errcode = ccparser.check()
if errcode <= 1:
print("\n %s can be parsed by using rtype='cclib' in dens_ana.in."%logfile)
if errcode == 0:
print(" Conversion to Molden format also possible")
else:
print(" But conversion to Molden format is not possible")
else:
print("\n %s cannot be parsed by cclib (errcode=%i)!"%(logfile, errcode))
"""
import theo_header, cclib_interface, input_options, error_handler
import sys
theo_header.print_header('Check cclib')
print("cc_check.py <logfile>")
print("Check if a logfile can be parsed with cclib")
try:
logfile = sys.argv[1]
except IndexError:
raise error_handler.MsgError("Please enter the name of the logfile!")
ioptions = input_options.dens_ana_options(ifile=None, check_init=False)
ioptions['rtype'] = 'cclib'
ioptions['rfile'] = logfile
ccparser = cclib_interface.file_parser_cclib(ioptions)
errcode = ccparser.check()
if errcode <= 1:
print("\n %s can be parsed by using rtype='cclib' in dens_ana.in." %
logfile)
if errcode == 0:
print(" Conversion to Molden format also possible")
else:
print(" But conversion to Molden format is not possible")
else:
print("\n %s cannot be parsed by cclib (errcode=%i)!" % (logfile, errcode))
