def add_simple_energy(self):
for name, energy in self.data_tuple_double:
add_energy(run_id=self.run_id, name=name, e=energy, err=None, overwrite=self.overwrite)
conn.commit()
def add_qmc(self):
for name, energy, err in self.data_tuple_triple:
add_energy(run_id=self.run_id, name=name, e=energy, err=err, overwrite=self.overwrite)
conn.commit()
def add_cipsi_epp(self):
for name, energy, ept2 in self.data_tuple_triple:
for run_id, e in ([self.run_id, energy], [self.run_id_pt2, ept2]):
add_energy(run_id=run_id, name=name, e=e, err=None, overwrite=self.overwrite)
conn.commit()
def add_qmc(self):
for name, energy, err in self.ll_data:
add_energy(run_id=self.run_id,
name=name,
e=energy,
err=err,
overwrite=self.overwrite)
conn.commit()
def add_simple_energy(self):
for name, energy in self.ll_data:
add_energy(run_id=self.run_id,
name=name,
e=energy,
err=None,
overwrite=self.overwrite)
conn.commit()
def add_cipsi_epp(self):
for name, energy, ept2 in self.ll_data:
for run_id, e in ([self.run_id, energy], [self.run_id_pt2, ept2]):
add_energy(run_id=run_id,
name=name,
e=e,
err=None,
overwrite=self.overwrite)
conn.commit()
def add_cipsi(self):
for name, energy, pt2 in self.ll_data:
ept2 = float(e) + float(pt2)
for run_id, e in ([self.run_id, energy], [self.run_id_pt2, ept2]):
add_energy(run_id=run_id,
name=name,
e=e,
err=None,
overwrite=self.overwrite)
conn.commit()
name = list_[0]
name = old_name_to_new[name] if name in old_name_to_new else name
id_ = get_mol_id(name)
print name, id_,
if arguments["--simple"]:
e = list_[1]
print e
add_simple_energy(run_id, id_, e,
overwrite=arguments["--overwrite"])
elif arguments["--cipsi"]:
e, pt2 = list_[1:]
if arguments["--epp"]:
pt2 = float(pt2) - float(e)
print e, pt2
add_cipsi_energy(run_id, id_, e, pt2,
overwrite=arguments["--overwrite"])
elif arguments["--qmc"]:
e, err = list_[1:]
print e, err
add_qmc_energy(run_id, id_, e, err,
overwrite=arguments["--overwrite"])
conn.commit()
print e
add_simple_energy(run_id,
id_,
e,
overwrite=arguments["--overwrite"])
elif arguments["--cipsi"]:
e, pt2 = list_[1:]
if arguments["--epp"]:
pt2 = float(pt2) - float(e)
print e, pt2
add_cipsi_energy(run_id,
id_,
e,
pt2,
overwrite=arguments["--overwrite"])
elif arguments["--qmc"]:
e, err = list_[1:]
print e, err
add_qmc_energy(run_id,
id_,
e,
err,
overwrite=arguments["--overwrite"])
conn.commit()
