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Searched refs:EV_TO_KCAL_PER_MOL (Results 1 – 10 of 10) sorted by relevance

/dports/science/openbabel/openbabel-3.1.1/src/formats/
H A Dgulpformat.cpp26 #define EV_TO_KCAL_PER_MOL 23.060538 macro
299 pmol->SetEnergy(atof(vs[4].c_str()) * EV_TO_KCAL_PER_MOL); in ReadMolecule()
305 pmol->SetEnergy(atof(vs[3].c_str()) * EV_TO_KCAL_PER_MOL); in ReadMolecule()
338 pmol->SetEnergy((enthalpy_eV - pv_eV) * EV_TO_KCAL_PER_MOL); in ReadMolecule()
359 double en_kcal_per_mole = enthalpy_eV * EV_TO_KCAL_PER_MOL; in ReadMolecule()
360 double pv_kcal_per_mole = pv_eV * EV_TO_KCAL_PER_MOL; in ReadMolecule()
H A Dcastepformat.cpp26 #define EV_TO_KCAL_PER_MOL 23.060538 macro
165 enthalpy = atof(vs[4].c_str()) * EV_TO_KCAL_PER_MOL; in ReadMolecule()
198 pv_ev = pv / EV_TO_KCAL_PER_MOL; in ReadMolecule()
199 enthalpy_ev = enthalpy / EV_TO_KCAL_PER_MOL; in ReadMolecule()
H A Dpwscfformat.cpp29 #define EV_TO_KCAL_PER_MOL 23.060538 macro
280 double en_eV = enthalpy / EV_TO_KCAL_PER_MOL; in ReadMolecule()
281 double pv_eV = pv / EV_TO_KCAL_PER_MOL; in ReadMolecule()
H A Dvaspformat.cpp32 #define EV_TO_KCAL_PER_MOL 23.060538 macro
437 pmol->SetEnergy(atof(vs[4].c_str()) * EV_TO_KCAL_PER_MOL); in ReadMolecule()
556 double en_kcal_per_mole = enthalpy_eV * EV_TO_KCAL_PER_MOL; in ReadMolecule()
557 double pv_kcal_per_mole = pv_eV * EV_TO_KCAL_PER_MOL; in ReadMolecule()
H A Dsiestaformat.cpp26 #define EV_TO_KCAL_PER_MOL 23.060538 macro
387 pmol->SetEnergy(atof(vs[3].c_str()) * EV_TO_KCAL_PER_MOL); in ReadMolecule()
H A Dadfformat.cpp48 #define EV_TO_KCAL_PER_MOL 23.060538 macro
226 mol.SetEnergy(energy * EV_TO_KCAL_PER_MOL); in ReadMolecule()
627 mol.SetEnergy(atof(vs[3].c_str()) * EV_TO_KCAL_PER_MOL); in ReadMolecule()
/dports/science/lammps/lammps-stable_29Sep2021/src/QEQ/
H A Dfix_qeq.h19 #define EV_TO_KCAL_PER_MOL 14.4 macro
H A Dfix_qeq_shielded.cpp258 return Taper * EV_TO_KCAL_PER_MOL / denom; in calculate_H()
/dports/science/lammps/lammps-stable_29Sep2021/src/REAXFF/
H A Dfix_qeq_reaxff.cpp56 static constexpr double EV_TO_KCAL_PER_MOL = 14.4; variable
692 return Taper * EV_TO_KCAL_PER_MOL / denom; in calculate_H()
/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/
H A Dfix_qeq_reaxff_kokkos.cpp41 #define EV_TO_KCAL_PER_MOL 14.4 macro
700 return taper * EV_TO_KCAL_PER_MOL / denom; in calculate_H_k()