UMullikenDomain.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/Transformations/UTransformation.hpp"
#include "Domain/MullikenDomain/UMullikenDomainComponent.hpp"
#include "QuantumChemical/SpinResolved.hpp"
#include "QuantumChemical/SpinResolvedBase.hpp"
 
 
namespace GQCP {
 
 
template <typename _Scalar>
class UMullikenDomain:
    public SpinResolvedBase<UMullikenDomainComponent<_Scalar>, UMullikenDomain<_Scalar>> {
public:
    // The scalar type used to represent an element of the Mulliken projection matrix: real or complex.
    using Scalar = _Scalar;
 
    // The type component this spin resolved object is made of.
    using ComponentType = typename SpinResolvedBase<UMullikenDomainComponent<Scalar>, UMullikenDomain<Scalar>>::Of;
 
public:
    /*
     *  MARK: Constructors
     */
 
    // Inherit `SpinResolvedBase`'s constructors.
    using SpinResolvedBase<UMullikenDomainComponent<Scalar>, UMullikenDomain<Scalar>>::SpinResolvedBase;
 
 
    SpinResolved<SquareMatrix<Scalar>> partitionMatrix(const UTransformation<Scalar>& C) const {
 
        return SpinResolved<SquareMatrix<Scalar>> {this->alpha().partitionMatrix(C.alpha()), this->beta().partitionMatrix(C.beta())};
    }
 
 
    UTransformation<Scalar> projectionMatrix(const UTransformation<Scalar>& C) const {
 
        return UTransformation<Scalar> {this->alpha().projectionMatrix(C.alpha()), this->beta().projectionMatrix(C.beta())};
    }
};
 
 
}  // namespace GQCP