CartesianGTO.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/Functions/CartesianExponents.hpp"
#include "Mathematical/Functions/EvaluableLinearCombination.hpp"
#include "Mathematical/Functions/Function.hpp"
#include "Mathematical/Representation/Matrix.hpp"
 
 
namespace GQCP {
 
 
class CartesianGTO:
    public Function<double, Vector<double, 3>> {
public:
    // The return type of the `operator()`.
    using OutputType = double;
 
    // The input type of the `operator()`.
    using InputType = Vector<double, 3>;
 
 
private:
    double gaussian_exponent;                // exponent of the exponential
    CartesianExponents cartesian_exponents;  // exponents of (x-X), (y-Y), (z-Z)
    Vector<double, 3> m_center;              // center of the GTO (X, Y, Z)
 
 
public:
    // CONSTRUCTORS
 
    CartesianGTO(const double gaussian_exponent, const CartesianExponents& cartesian_exponents, const Vector<double, 3>& center);
 
    CartesianGTO();
 
 
    // OPERATORS
 
    double operator()(const Vector<double, 3>& r) const override;
 
    bool operator==(const CartesianGTO& other) const;
 
 
    // STATIC PUBLIC METHODS
 
    static double calculateNormalizationFactorComponent(const double gaussian_exponent, const size_t cartesian_exponent);
 
    static double calculateNormalizationFactor(const double gaussian_exponent, const CartesianExponents& cartesian_exponents);
 
 
    // PUBLIC METHODS
 
    const CartesianExponents& cartesianExponents() const { return this->cartesian_exponents; }
 
    EvaluableLinearCombination<double, CartesianGTO> calculatePositionDerivative(const CartesianDirection direction) const;
 
    Vector<EvaluableLinearCombination<double, CartesianGTO>, 3> calculatePositionGradient() const;
 
    const Vector<double, 3>& center() const { return this->m_center; }
 
    std::string description() const;
 
    double gaussianExponent() const { return this->gaussian_exponent; }
 
    double normalizationFactor() const { return CartesianGTO::calculateNormalizationFactor(this->gaussianExponent(), this->cartesianExponents()); }
};
 
 
}  // namespace GQCP