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No special treatment for mrci in Scheduler
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alongd committed Jun 25, 2024
1 parent 789b389 commit 337468e
Showing 1 changed file with 0 additions and 35 deletions.
35 changes: 0 additions & 35 deletions arc/scheduler.py
Original file line number Diff line number Diff line change
Expand Up @@ -1258,7 +1258,6 @@ def run_sp_job(self,
"""
level = level or self.sp_level

# determine_occ(xyz=self.xyz, charge=self.charge)
if level == self.opt_level and not self.composite_method \
and not (level.software == 'xtb' and self.species_dict[label].is_ts) \
and 'paths' in self.output[label] and 'geo' in self.output[label]['paths'] \
Expand Down Expand Up @@ -1293,40 +1292,6 @@ def run_sp_job(self,
self.job_dict[label]['sp'] = dict()
if self.composite_method:
raise SchedulerError(f'run_sp_job() was called for {label} which has a composite method level of theory')
if 'mrci' in level.method:
if self.job_dict[label]['sp']:
# Parse orbital information from the CCSD job, then run MRCI
job0 = None
job_name_0 = 0
for job_name, job in self.job_dict[label]['sp'].items():
if int(job_name.split('_a')[-1]) > job_name_0:
job_name_0 = int(job_name.split('_a')[-1])
job0 = job
with open(job0.local_path_to_output_file, 'r') as f:
lines = f.readlines()
core = val = 0
for line in lines:
if 'NUMBER OF CORE ORBITALS' in line:
core = int(line.split()[4])
elif 'NUMBER OF VALENCE ORBITALS' in line:
val = int(line.split()[4])
if val * core:
break
else:
raise SchedulerError(f'Could not determine number of core and valence orbitals from CCSD '
f'sp calculation for {label}')
self.species_dict[label].occ = val + core # the occupied orbitals are the core and valence orbitals
self.run_job(label=label,
xyz=self.species_dict[label].get_xyz(generate=False),
level_of_theory='ccsd/vdz',
job_type='sp')
else:
# MRCI was requested but no sp job ran for this species, run CCSD first
logger.info(f'running a CCSD job for {label} before MRCI')
self.run_job(label=label,
xyz=self.species_dict[label].get_xyz(generate=False),
level_of_theory='ccsd/vdz',
job_type='sp')
if self.job_types['sp']:
if self.species_dict[label].multi_species:
if self.output_multi_spc[self.species_dict[label].multi_species].get('sp', False):
Expand Down

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