AP1roGJacobiOrbitalOptimizer.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 "QCMethod/OrbitalOptimization/JacobiOrbitalOptimizer.hpp"
#include "QCModel/Geminals/AP1roGGeminalCoefficients.hpp"
 
 
namespace GQCP {
 
 
class AP1roGJacobiOrbitalOptimizer: public JacobiOrbitalOptimizer {
private:
    size_t N_P;  // the number of electron pairs
 
    double A1 = 0.0, B1 = 0.0, C1 = 0.0;                      // coefficients for occupied-occupied rotations
    double A2 = 0.0, B2 = 0.0, C2 = 0.0, D2 = 0.0, E2 = 0.0;  // coefficients for occupied-virtual rotations
    double A3 = 0.0, B3 = 0.0, C3 = 0.0;                      // coefficients for virtual-virtual rotations
 
    double E;                     // the electronic energy
    AP1roGGeminalCoefficients G;  // the current geminal coefficients
 
 
public:
    // CONSTRUCTORS
 
    AP1roGJacobiOrbitalOptimizer(const size_t N_P, const size_t K, const double convergence_threshold = 1.0e-08, const size_t maximum_number_of_iterations = 128);
 
    AP1roGJacobiOrbitalOptimizer(const AP1roGGeminalCoefficients& G, const double convergence_threshold = 1.0e-08, const size_t maximum_number_of_iterations = 128);
 
 
    // PUBLIC OVERRIDDEN METHODS
 
    void calculateJacobiCoefficients(const RSQHamiltonian<double>& sq_hamiltonian, const size_t p, const size_t q) override;
 
    double calculateOptimalRotationAngle(const RSQHamiltonian<double>& sq_hamiltonian, const size_t p, const size_t q) const override;
 
    double calculateScalarFunctionChange(const RSQHamiltonian<double>& sq_hamiltonian, const JacobiRotation& jacobi_rotation) const override;
 
    void prepareJacobiSpecificConvergenceChecking(const RSQHamiltonian<double>& sq_hamiltonian) override;
 
 
    // PUBLIC METHODS
 
    double electronicEnergy() const { return this->E; }
};
 
 
}  // namespace GQCP