units.hpp

Go to the documentation of this file.

// This file is part of GQCG-GQCP.
//
// Copyright (C) 2017-2020  the GQCG developers
//
// GQCG-GQCP is free software: you can redistribute it and/or modify
// it under the terms of the GNU Lesser General Public License as published by
// the Free Software Foundation, either version 3 of the License, or
// (at your option) any later version.
//
// GQCG-GQCP is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Lesser General Public License for more details.
//
// You should have received a copy of the GNU Lesser General Public License
// along with GQCG-GQCP.  If not, see <http://www.gnu.org/licenses/>.
 
#pragma once
 
 
namespace GQCP {
namespace units {
 
 
namespace constants {
 
 
struct CODATA2014 {
    static constexpr double angstrom_per_bohr = 0.52917721067;
    static constexpr double bohr_per_angstrom = 1 / angstrom_per_bohr;
};
 
 
}  // namespace constants
 
 
inline double angstrom_to_bohr(double value_in_angstrom) { return value_in_angstrom * constants::CODATA2014::bohr_per_angstrom; }
 
 
inline double bohr_to_angstrom(double value_in_bohr) { return value_in_bohr * constants::CODATA2014::angstrom_per_bohr; }
 
 
}  // namespace units
}  // namespace GQCP