PSEnvironment.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/Optimization/NonLinearEquation/NonLinearEquationEnvironment.hpp"
#include "Operator/SecondQuantized/SQHamiltonian.hpp"
#include "QCModel/Geminals/AP1roG.hpp"
 
 
namespace GQCP {
namespace PSEnvironment {
 
 
template <typename Scalar>
NonLinearEquationEnvironment<Scalar> AP1roG(const RSQHamiltonian<Scalar>& sq_hamiltonian, const AP1roGGeminalCoefficients& G_initial) {
 
    const auto N_P = G_initial.numberOfElectronPairs();
 
    const auto initial_guess = G_initial.asVector();  // column major
    const auto f_callable = QCModel::AP1roG::callablePSECoordinateFunctions(sq_hamiltonian, N_P);
    const auto J_callable = QCModel::AP1roG::callablePSEJacobian(sq_hamiltonian, N_P);
 
    return GQCP::NonLinearEquationEnvironment<Scalar>(initial_guess, f_callable, J_callable);
}
 
 
template <typename Scalar>
NonLinearEquationEnvironment<Scalar> AP1roG(const RSQHamiltonian<Scalar>& sq_hamiltonian, const size_t N_P) {
 
    const auto K = sq_hamiltonian.numberOfOrbitals();    // number of spatial orbitals
    const AP1roGGeminalCoefficients G_initial {N_P, K};  // geminal coefficients set to zero
 
    return GQCP::PSEnvironment::AP1roG<Scalar>(sq_hamiltonian, G_initial);
}
 
 
}  // namespace PSEnvironment
}  // namespace GQCP