LondonCartesianGTO.hpp

Go to the documentation of this file.

// 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/Functions/CartesianGTO.hpp"
#include "Mathematical/Functions/Function.hpp"
#include "Physical/HomogeneousMagneticField.hpp"
#include "Utilities/complex.hpp"
 
 
namespace GQCP {
 
 
class LondonCartesianGTO:
    public Function<complex, Vector<double, 3>> {
public:
    // The return type of the `operator()`.
    using OutputType = complex;
 
    // The input type of the `operator()`.
    using InputType = Vector<double, 3>;
 
 
private:
    // The homogeneous magnetic field appearing in the London modification.
    HomogeneousMagneticField B;
 
    // The base Cartesian GTO.
    CartesianGTO gto;
 
 
public:
    /*
     *  MARK: Constructors
     */
 
    LondonCartesianGTO(const HomogeneousMagneticField& B, const CartesianGTO& gto);
 
 
    /*
     *  MARK: Magnetic field
     */
 
    const HomogeneousMagneticField& magneticField() const { return this->B; }
 
    Vector<double, 3> kVector() const;
 
 
    /*
     *  MARK: Function evaluation
     */
 
    const CartesianGTO& cartesianGTO() const { return this->gto; }
 
    complex phaseFactor(const Vector<double, 3>& r) const;
 
    complex operator()(const Vector<double, 3>& r) const;
 
     EvaluableLinearCombination<complex, LondonCartesianGTO> calculatePositionDerivative(const CartesianDirection direction) const;
 
    Vector<EvaluableLinearCombination<complex, LondonCartesianGTO>, 3> calculatePositionGradient() const;
 
};
 
 
}  // namespace GQCP