GTOBasisSet.hpp

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// 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
 
 
#include "Basis/ScalarBasis/GTOShell.hpp"
#include "Basis/ScalarBasis/ShellSet.hpp"
#include "Molecule/Molecule.hpp"
#include "Molecule/NuclearFramework.hpp"
 
#include <string>
 
 
namespace GQCP {
 
 
class GTOBasisSet {
private:
    std::string basisset_name;  // the name of the basisset
 
 
public:
    // CONSTRUCTORS
 
    GTOBasisSet(const std::string& basisset_name);
 
 
    // PUBLIC METHODS
 
    ShellSet<GTOShell> generate(const NuclearFramework& nuclear_framework) const;
 
    ShellSet<GTOShell> generate(const Molecule& molecule) const;
 
    const std::string& name() const { return this->basisset_name; }
};
 
 
}  // namespace GQCP