BaseTwoElectronIntegralBuffer.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/Representation/Tensor.hpp"
 
#include <array>
 
 
namespace GQCP {
 
 
template <typename _IntegralScalar, size_t _N>
class BaseTwoElectronIntegralBuffer {
public:
    using IntegralScalar = _IntegralScalar;  // the scalar representation of an integral
    static constexpr auto N = _N;            // the number of components the operator has
 
 
protected:
    size_t nbf1;  // the number of basis functions in the first shell
    size_t nbf2;  // the number of basis functions in the second shell
    size_t nbf3;  // the number of basis functions in the third shell
    size_t nbf4;  // the number of basis functions in the fourth shell
 
 
public:
    /*
     *  CONSTRUCTORS
     */
 
    BaseTwoElectronIntegralBuffer(const size_t nbf1, const size_t nbf2, const size_t nbf3, const size_t nbf4) :
        nbf1 {nbf1},
        nbf2 {nbf2},
        nbf3 {nbf3},
        nbf4 {nbf4} {}
 
 
    /*
     *  DESTRUCTOR
     */
    virtual ~BaseTwoElectronIntegralBuffer() = default;
 
 
    /*
     *  PUBLIC PURE VIRTUAL METHODS
     */
 
    virtual bool areIntegralsAllZero() const = 0;
 
    virtual IntegralScalar value(const size_t i, const size_t f1, const size_t f2, const size_t f3, const size_t f4) const = 0;
 
 
    /*
     *  PUBLIC METHODS
     */
 
    void emplace(std::array<Tensor<IntegralScalar, 4>, N>& full_components, const size_t bf1, const size_t bf2, const size_t bf3, const size_t bf4) const {
 
        // Place the calculated integrals inside the matrix representation of the integrals
        for (size_t f1 = 0; f1 != this->nbf1; f1++) {              // f1: index of basis function within shell 1
            for (size_t f2 = 0; f2 != this->nbf2; f2++) {          // f2: index of basis function within shell 2
                for (size_t f3 = 0; f3 != this->nbf3; f3++) {      // f3: index of basis function within shell 3
                    for (size_t f4 = 0; f4 != this->nbf4; f4++) {  // f4: index of basis function within shell 4
 
                        for (size_t i = 0; i < N; i++) {
                            full_components[i](bf1 + f1, bf2 + f2, bf3 + f3, bf4 + f4) = this->value(i, f1, f2, f3, f4);  // in chemist's notation
                        }
 
                    }  // f1
                }      // f2
            }          // f3
        }              // f4
    }
 
 
    size_t numberOfBasisFunctionsInShell1() const { return this->nbf1; }
 
    size_t numberOfBasisFunctionsInShell2() const { return this->nbf2; }
 
    size_t numberOfBasisFunctionsInShell3() const { return this->nbf3; }
 
    size_t numberOfBasisFunctionsInShell4() const { return this->nbf4; }
 
};
 
 
}  // namespace GQCP