def get_td_dat(self):
"""
parse one tddft calculation result.
"""
log = gau_log_parser(self.config);
rwf = gau_rwf_parser(self.config);
# dimensional info. useless for gaussian interface,
# only to be consistent with turbomole
log.get_basis()
# forces
log.get_gradient()
# condition: log/rwf
# if log the config to control ci coefficients will be drop
file_type = self.config['ci_td_use_file_type']
# mo.dat, qm_energy.dat, ci_*.dat
if file_type == "rwf" or file_type == "chk":
rwf.get_mo()
rwf.get_ci_td()
elif file_type == "log":
print "WARNING: parameters related to \
ci coefficients assign problem \
WILL NOT considered."
log.get_mo()
log.get_ci_td()
else:
raise ValueError, "invalid argument"
# other data.
log.collect_qm()
log.get_other()
return
def get_td_dat(self):
"""
parse one tddft calculation result.
"""
log = gau_log_parser(self.config);
rwf = gau_rwf_parser(self.config);
# dimensional info. useless for gaussian interface,
# only to be consistent with turbomole
log.get_basis()
# forces
log.get_gradient()
# condition: log/rwf
# if log the config to control ci coefficients will be drop
file_type = self.config['ci_td_use_file_type']
# mo.dat, qm_energy.dat, ci_*.dat
if file_type == "rwf" or file_type == "chk":
rwf.get_mo()
rwf.get_ci_td()
elif file_type == "log":
print "WARNING: parameters related to \
ci coefficients assign problem \
WILL NOT considered."
log.get_mo()
log.get_ci_td()
else:
raise ValueError, "invalid argument"
# other data.
log.collect_qm()
log.get_other()
return
def get_ao(self):
"""
read ao overlap matrix
"""
log = gau_log_parser(self.config)
log.get_ao_overlap()
return
def get_ao(self):
"""
read ao overlap matrix
"""
log = gau_log_parser(self.config)
log.get_ao_overlap()
return
