MixedSpinResolved2DMComponent.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/UTransformationComponent.hpp"
#include "Mathematical/Functions/VectorSpaceArithmetic.hpp"
#include "Mathematical/Representation/SquareRankFourTensor.hpp"
#include "QuantumChemical/Spin.hpp"
 
 
namespace GQCP {
 
 
template <typename _Scalar>
class MixedSpinResolved2DMComponent:
    public VectorSpaceArithmetic<MixedSpinResolved2DMComponent<_Scalar>, _Scalar> {
public:
    // The scalar type used for a density matrix element: real or complex.
    using Scalar = _Scalar;
 
    // The type of 'this'.
    using Self = MixedSpinResolved2DMComponent<Scalar>;
 
 
private:
    // The matrix representation of this two-electron density matrix.
    SquareRankFourTensor<Scalar> d;
 
 
public:
    /*
     *  MARK: Constructors
     */
 
    MixedSpinResolved2DMComponent(const SquareRankFourTensor<Scalar>& d) :
        d {d} {}
 
 
    MixedSpinResolved2DMComponent() :
        MixedSpinResolved2DMComponent(SquareRankFourTensor<Scalar>::Zero(0)) {}
 
 
    /*
     *  MARK: Access
     */
 
    const SquareRankFourTensor<Scalar>& tensor() const { return this->d; }
 
    SquareRankFourTensor<Scalar>& tensor() { return this->d; }
 
 
    /*
     *  MARK: General information
     */
 
    size_t numberOfOrbitals() const { return this->tensor().dimension(); }
 
 
    /*
     *  MARK: Conforming to `VectorSpaceArithmetic`
     */
 
    Self& operator+=(const Self& rhs) override {
        this->tensor().Eigen() += rhs.tensor().Eigen();
        return *this;
    }
 
 
    Self& operator*=(const Scalar& a) override {
        this->tensor() = this->tensor().Eigen() * a;  // A compiler error occurs when writing "this->tensor().Eigen() *= a".
        return *this;
    }
 
 
    /*
     *  MARK: Contractions
     */
 
    Scalar trace() const {
 
        // FIXME: This is duplicate code from `Simple2DM`. It would be double work to introduce a temporary intermediate class before resolving issue #559 (https://github.com/GQCG/GQCP/issues/559), which is why we chose to just copy-paste the implementation.
 
        // TODO: when Eigen3 releases tensor.trace(), use it to implement the trace
 
        const auto K = this->numberOfOrbitals();
 
        Scalar trace {};
        for (size_t p = 0; p < K; p++) {
            for (size_t q = 0; q < K; q++) {
                trace += this->tensor()(p, p, q, q);
            }
        }
 
        return trace;
    }
 
 
    /*
     *  MARK: Basis transformations
     */
 
    Self transformed(const UTransformationComponent<Scalar>& T, const Spin sigma) const {
 
        // The transformation formulas for two-electron operators and 2-DMs are similar, but not quite the same. Instead of using T, the transformation formula for the 2-DM uses T_inverse_transpose. See also (https://gqcg-res.github.io/knowdes/spinor-transformations.html).
 
        // Since we're only getting T as a matrix, we should convert it to an appropriate tensor to perform contractions.
        // Although not a necessity for the einsum implementation, it makes it a lot easier to follow the formulas.
        const GQCP::SquareMatrix<Scalar> T_related = T.matrix().transpose().inverse();
        const GQCP::Tensor<Scalar, 2> T_related_tensor = Eigen::TensorMap<Eigen::Tensor<const Scalar, 2>>(T_related.data(), T_related.rows(), T_related.cols());
 
        // We calculate the conjugate as a tensor as well.
        const GQCP::Tensor<Scalar, 2> T_related_conjugate = T_related_tensor.conjugate();
 
 
        // Depending on the given spin-component, we should either transform the first two, or the second two axes.
        switch (sigma) {
        case Spin::alpha: {
            const auto temp = T_related_tensor.template einsum<1>("UQ,TUVW->TQVW", this->tensor());
            const auto transformed = T_related_conjugate.template einsum<1>("TP,TQVW->PQVW", temp);
            return Self {transformed};
            break;
        }
 
        case Spin::beta: {
            const auto temp = this->tensor().template einsum<1>("PQVW, WS->PQVS", T_related_tensor);
            const auto transformed = temp.template einsum<1>("PQVS, VR->PQRS", T_related_conjugate);
            return Self {transformed};
            break;
        }
        }
    }
 
 
    void transform(const UTransformationComponent<Scalar>& T, const Spin sigma) {
 
        auto result = this->transformed(T, sigma);
        *this = result;
    }
 
 
    Self rotated(const JacobiRotation& jacobi_rotation, const Spin sigma) const {
 
        const auto J = UTransformationComponent<Scalar>::FromJacobi(jacobi_rotation, this->numberOfOrbitals());
        return this->transformed(J, sigma);
    }
 
 
    void rotate(const JacobiRotation& jacobi_rotation, const Spin sigma) {
 
        auto result = this->rotated(jacobi_rotation, sigma);
        *this = result;
    }
};
 
 
}  // namespace GQCP