def main(self):
coords = self._search_for_input_files(self.params.args)
for coord in coords:
gc3libs.log.info("Processing input file '%s' ..." % coord)
# XXX: how do we get a unique name for each coord? for
# now, assume the directory containing the `coord` file
# gives the unique name
name = os.path.basename(os.path.dirname(coord))
ridft_define_in = Template(
RIDFT_DEFINE_IN, acceptable_ridft_basis_set,
TITLE=name,
ORB_BASIS=self.params.bas,
RIJK_BASIS=self.params.jkbas,
RIDFT_MEMORY = [self.params.memory]
) # end of RIDFT template
ricc2_define_in = Template(
RICC2_DEFINE_IN, acceptable_ricc2_basis_set,
# the ORB_BASIS will be derived from the RIDFT_DEFINE_IN template
CBAS_BASIS=self.params.cbas,
CABS_BASIS=self.params.cabs,
RICC2_MEMORY = [self.params.memory],
) # end of RICC2 template
for ridft_in in expansions(ridft_define_in):
orb_basis = ridft_in._keywords['ORB_BASIS']
self._make_turbomole_files(
coord,
ridft_in,
# ricc2_ins
list(expansions(ricc2_define_in,
ORB_BASIS=orb_basis)),
os.path.join(self.params.output_dir, name))
def __init__(self,
title,
coord,
bases,
jkbases,
cbases,
cabses,
work_dir,
valid1=acceptable_ridft_basis_set,
valid2=acceptable_ricc2_basis_set,
**extra_args):
"""
Create a new tasks that runs several analyses in parallel, one
for each accepted combination of orbital and RIJK basis.
"""
extra_args.setdefault('memory',
2000) # XXX: check with `requested_memory`
ridft_define_in = Template(RIDFT_DEFINE_IN,
valid1,
TITLE=title,
ORB_BASIS=bases,
RIJK_BASIS=jkbases,
RIDFT_MEMORY=[extra_args['memory']
]) # end of RIDFT template
ricc2_define_in = Template(
RICC2_DEFINE_IN,
valid2,
# the ORB_BASIS will be derived from the RIDFT_DEFINE_IN template
CBAS_BASIS=cbases,
CABS_BASIS=cabses,
RICC2_MEMORY=[extra_args['memory']],
) # end of RICC2 template
tasks = []
for ridft in expansions(ridft_define_in):
orb_basis = ridft._keywords['ORB_BASIS']
tasks.append(
BasisSweepPasses(
title + '.seq', coord, ridft,
list(expansions(ricc2_define_in, ORB_BASIS=orb_basis)),
work_dir, **extra_args))
ParallelTaskCollection.__init__(self, title, tasks)
GAMESS_INP = Template(
"""
$$CONTRL RUNTYP=ENERGY MAXIT=1 UNITS=BOHR $$END
$$CONTRL ${SCF} ISPHER=${ISPHER} $$END
$$ACCURACY ITOL=${ITOL} ILOAD=${ILOAD} $$END
$$SYSTEM MWORDS=10 $$END
$$BASIS ${BASIS} $$END
$$GUESS GUESS=HUCKEL $$END
$$DATA
${GEOMETRY}
$$END
""",
match_ispher_with_basis,
GEOMETRY=[
# beware that GAMESS won't run if there is a blank
# line at the end of the $DATA section; so be sure
# to put the closing `"""` at the very end of the
# last $DATA line
"""Water
C1
O 8.0 0.0 0.0 0.0
H 1.0 0.0 1.428036 1.0957706
H 1.0 0.0 -1.428036 1.0957706""",
"""Methane
Td
C 6.0 0.0 0.0 0.0
H 1.0 0.6252197764 0.6252197764 0.6252197764""",
], # end of GEOMETRY
SCF=[
Template(
"SCFTYP=${SCFTYP}", # "MPLEVL=${MPLEVL}", # NODFT
SCFTYP=["RHF", "ROHF", "UHF"],
),
# Template("SCFTYP=${SCFTYP} DFTTYP=${DFTTYP}", # WITHDFT
# SCFTYP = ["RHF", "ROHF", "UHF"],
# DFTTYP = ["SVWN", "BLYP", "B97-D", "B3LYP", "revTPSS", "TPSSh", "M06"],
# ),
], # end of SCF
#DIRSCF = [".TRUE.", ".FALSE."],
ITOL=[20, 15, 10],
ILOAD=[9, 7, 5],
BASIS=[
Template("GBASIS=${SIMPLEBASIS}",
SIMPLEBASIS=[
"MINI", "MIDI", "DZV", "TZV", "CCD", "CCT", "CCQ", "CC5",
"CC6"
]),
Template(
"GBASIS=${GBASIS} NGAUSS=${NGAUSS} ${NPFUNC} ${NDFUNC} ${NFFUNC}",
acceptable_gbasis_and_ngauss,
GBASIS=["STO", "N21", "N31", "N311"],
NGAUSS=[2, 3, 4, 5, 6],
NPFUNC=["", "NPFUNC=1"],
NDFUNC=["", "NDFUNC=1"],
NFFUNC=["", "NFFUNC=1"],
),
], # end of BASIS
ISPHER=[-1, +1], # 0 is also a legal value; -1 is default
) # end of GAMESS_INP