UHFErrorCalculation.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 "Mathematical/Algorithm/Step.hpp"
#include "QCMethod/HF/UHF/UHFSCFEnvironment.hpp"
#include "QCModel/HF/UHF.hpp"
 
 
namespace GQCP {
 
 
template <typename _Scalar>
class UHFErrorCalculation:
    public Step<UHFSCFEnvironment<_Scalar>> {
 
public:
    using Scalar = _Scalar;
    using Environment = UHFSCFEnvironment<Scalar>;
 
 
public:
    /*
     *  PUBLIC OVERRIDDEN METHODS
     */
 
    std::string description() const override {
        return "Calculate the current alpha- and beta- error vectors and add them to the environment.";
    }
 
 
    void execute(Environment& environment) override {
 
        // Read F, D and S from the environment.
        const auto& S = environment.S;
 
        const auto& F = environment.fock_matrices.back();
 
        const auto& D = environment.density_matrices.back();
 
        // Calculate the errors and write them to the environment (as a vector).
        const auto error_matrices = QCModel::UHF<Scalar>::calculateError(F, D, S);
 
        // Transform the error matrices to error vectors.
        const auto error_vectors = SpinResolved<VectorX<Scalar>> {error_matrices.alpha().pairWiseReduced(), error_matrices.beta().pairWiseReduced()};
 
        environment.error_vectors.push_back(error_vectors);
    }
};
 
 
}  // namespace GQCP