CIElectricalResponseSolver.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 "Processing/Properties/BaseElectricalResponseSolver.hpp"
// #include "QCModel/CI/LinearExpansion.hpp"
 
 
// namespace GQCP {
 
 
// /**
//  *  A class whose instances can solve the response equations for CI.
//  */
// template <typename _ONVBasis>
// class CIElectricalResponseSolver: public BaseElectricalResponseSolver {
// public:
//     using ONVBasis = _ONVBasis;
 
 
// private:
//     LinearExpansion<ONVBasis> linear_expansion;  // the CI linear expansion
 
 
// public:
//     // CONSTRUCTORS
 
//     /**
//      *  @param linear_expansion             the CI linear expansion
//      */
//     CIElectricalResponseSolver(const LinearExpansion<ONVBasis>& linear_expansion) :
//         linear_expansion {linear_expansion} {}
 
 
//     // PUBLIC OVERRIDDEN METHODS
 
//     /**
//      *  @param sq_hamiltonian               the Hamiltonian expressed in an orthonormal orbital basis
//      *
//      *  @return the parameter response constant (k_p), i.e. the second-order parameter partial derivative of the CI energy function
//      */
//     // SquareMatrix<double> calculateParameterResponseConstant(const RSQHamiltonian<double>& sq_hamiltonian) const override {
 
//     //     // k_p for CI models is just the electronic Hamiltonian evaluated in the ONV basis
//     //     return 2 * this->linear_expansion.onvBasis().evaluateOperatorDense(sq_hamiltonian, true);  // true: need to calculate diagonal values as well
//     // }
 
//     /**
//      *  @param dipole_op                    the dipole integrals in an orthonormal orbital basis
//      *
//      *  @return the parameter response force (F_p), i.e. the first-order parameter partial derivative of the perturbation derivative of the CI energy function
//      */
//     Matrix<double, Dynamic, 3> calculateParameterResponseForce(const VectorRSQOneElectronOperator<double>& dipole_op) const override {
 
//         // Prepare some variables.
//         const auto dim = this->linear_expansion.onvBasis().dimension();
//         const auto& c = this->linear_expansion.coefficients();
 
//         // F_p for CI is related to the matrix-vector product of the total dipole operator and the CI expansion.
//         Matrix<double, Dynamic, 3> F_p = Matrix<double, Dynamic, 3>::Zero(dim, 3);
//         for (size_t m = 0; m < 3; m++) {  // m loops over the components of the electrical dipole
//             const auto& mu_m = dipole_op[m];
 
//             // Calculate the matrix-vector product of the dipole operator and the CI expansion.
//             const auto diagonal = this->linear_expansion.onvBasis().evaluateOperatorDiagonal(mu_m);
//             F_p.col(m) = -2 * this->linear_expansion.onvBasis().evaluateOperatorMatrixVectorProduct(mu_m, c, diagonal);
//         }
 
//         return F_p;
//     }
// };
 
 
// }  // namespace GQCP