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()