CCSDEnvironment.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 "Operator/SecondQuantized/SQHamiltonian.hpp"
#include "QCModel/CC/CCD.hpp"
#include "QCModel/CC/CCSD.hpp"
#include "QCModel/CC/T1Amplitudes.hpp"
#include "QCModel/CC/T2Amplitudes.hpp"
 
#include <deque>
 
 
namespace GQCP {
 
 
template <typename _Scalar>
class CCSDEnvironment {
public:
    // The scalar type that represents one of the amplitudes.
    using Scalar = _Scalar;
 
 
public:
    std::deque<Scalar> correlation_energies;  // The electronic correlation energies.
 
    std::deque<T1Amplitudes<Scalar>> t1_amplitudes;
    std::deque<T2Amplitudes<Scalar>> t2_amplitudes;
 
    std::deque<VectorX<Scalar>> t1_amplitude_errors;
    std::deque<VectorX<Scalar>> t2_amplitude_errors;
 
    SquareMatrix<Scalar> f;            // The elements of the (inactive) Fock matrix.
    SquareRankFourTensor<Scalar> V_A;  // The antisymmetrized two-electron integrals (in physicist's notation).
 
    ImplicitMatrixSlice<Scalar> F1;  // An intermediate that represents equation (3) in Stanton1991.
    ImplicitMatrixSlice<Scalar> F2;  // An intermediate that represents equation (4) in Stanton1991.
    ImplicitMatrixSlice<Scalar> F3;  // An intermediate that represents equation (5) in Stanton1991.
 
    ImplicitRankFourTensorSlice<Scalar> W1;  // An intermediate that represents equation (6) in Stanton1991.
    ImplicitRankFourTensorSlice<Scalar> W2;  // An intermediate that represents equation (7) in Stanton1991.
    ImplicitRankFourTensorSlice<Scalar> W3;  // An intermediate that represents equation (8) in Stanton1991.
 
    ImplicitRankFourTensorSlice<Scalar> tau2;        // An intermediate that represents equation (10) in Stanton1991.
    ImplicitRankFourTensorSlice<Scalar> tau2_tilde;  // An intermediate that represents equation (9) in Stanton1991.
 
 
public:
    /*
     *  MARK: Constructors
     */
 
    CCSDEnvironment(const T1Amplitudes<Scalar>& t1_amplitudes, const T2Amplitudes<Scalar>& t2_amplitudes, const SquareMatrix<Scalar>& f, const SquareRankFourTensor<Scalar>& V_A) :
        correlation_energies {QCModel::CCSD<Scalar>::calculateCorrelationEnergy(f, V_A, t1_amplitudes, t2_amplitudes)},  // already calculate the initial CCSD energy correction
        t1_amplitudes {t1_amplitudes},
        t2_amplitudes {t2_amplitudes},
        f {f},
        V_A {V_A} {}
 
 
    CCSDEnvironment(const T2Amplitudes<Scalar>& t2_amplitudes, const SquareMatrix<Scalar>& f, const SquareRankFourTensor<Scalar>& V_A) :
        correlation_energies {QCModel::CCD<Scalar>::calculateCorrelationEnergy(f, V_A, t2_amplitudes)},  // Make sure to calculate the initial CCD energy correction already.
        t2_amplitudes {t2_amplitudes},
        f {f},
        V_A {V_A} {}
 
 
    /*
     *  MARK: Named constructors
     */
 
    static CCSDEnvironment<Scalar> PerturbativeCCSD(const GSQHamiltonian<Scalar>& sq_hamiltonian, const OrbitalSpace& orbital_space) {
 
        // For the CCSD environment equation, we need the inactive Fock matrix and the anti-symmetrized two-electron integrals in physicist's notation.
        const auto f = sq_hamiltonian.calculateInactiveFockian(orbital_space).parameters();
 
        const auto& g_chemists = sq_hamiltonian.twoElectron();
        const auto V_A = g_chemists.convertedToPhysicistsNotation().antisymmetrized().parameters();
 
 
        const auto t1_amplitudes = T1Amplitudes<Scalar>::Perturbative(f, orbital_space);
        const auto t2_amplitudes = T2Amplitudes<Scalar>::Perturbative(f, V_A, orbital_space);
 
        return CCSDEnvironment<Scalar>(t1_amplitudes, t2_amplitudes, f, V_A);
    }
 
 
    static CCSDEnvironment<Scalar> PerturbativeCCD(const GSQHamiltonian<Scalar>& sq_hamiltonian, const OrbitalSpace& orbital_space) {
 
        // For the CCSD environment equation, we need the inactive Fock matrix and the anti-symmetrized two-electron integrals in physicist's notation.
        const auto f = sq_hamiltonian.calculateInactiveFockian(orbital_space).parameters();
 
        const auto& g_chemists = sq_hamiltonian.twoElectron();
        const auto V_A = g_chemists.convertedToPhysicistsNotation().antisymmetrized().parameters();
 
        const auto t2_amplitudes = T2Amplitudes<Scalar>::Perturbative(f, V_A, orbital_space);
 
        return CCSDEnvironment<Scalar>(t2_amplitudes, f, V_A);
    }
};
 
 
}  // namespace GQCP