LondonGTOShell.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 "Mathematical/Functions/LondonCartesianGTO.hpp"
#include "Physical/HomogeneousMagneticField.hpp"
 
 
namespace GQCP {
 
 
class LondonGTOShell {
public:
    // The type of primitive that underlies this shell.
    using Primitive = LondonCartesianGTO;
 
    // The type of basis function that this shell can produce.
    using BasisFunction = EvaluableLinearCombination<double, Primitive>;
 
 
private:
    // The specificiation of the magnetic field for this GIAO.
    HomogeneousMagneticField m_field;
 
    // The field-free GTO shell.
    GTOShell gto_shell;
 
 
public:
    /*
     *  MARK: Constructors
     */
 
    LondonGTOShell(const GTOShell& shell, const HomogeneousMagneticField& field);
 
 
    /*
     *  MARK: Access
     */
 
    const HomogeneousMagneticField& magneticField() const { return this->m_field; }
 
 
    const GTOShell& gtoShell() const { return this->gto_shell; }
 
 
    /*
     *  MARK: Normalization
     */
 
    void embedNormalizationFactorsOfPrimitives() { this->gto_shell.embedNormalizationFactorsOfPrimitives(); }
 
 
    /*
     *  MARK: Basis functions
     */
 
    size_t numberOfBasisFunctions() const { return this->gtoShell().numberOfBasisFunctions(); }
 
    std::vector<BasisFunction> basisFunctions() const;
};
 
 
}  // namespace GQCP