Program Listing for File gbw.h

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// HORTON: Helpful Open-source Research TOol for N-fermion systems.
// Copyright (C) 2011-2017 The HORTON Development Team
//
// This file is part of HORTON.
//
// HORTON is free software; you can redistribute it and/or
// modify it under the terms of the GNU General Public License
// as published by the Free Software Foundation; either version 3
// of the License, or (at your option) any later version.
//
// HORTON 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 General Public License for more details.
//
// You should have received a copy of the GNU General Public License
// along with this program; if not, see <http://www.gnu.org/licenses/>
//
//--

#ifndef GBASIS_GBW_H_
#define GBASIS_GBW_H_

#include "gbasis.h"
#include "ints.h"

class GB4IntegralWrapper {
 private:
  GOBasis *gobasis;
  GB4Integral *gb4int;
  long max_shell_size;
  long slice_size;
  double *integrals;

  long ishell0;
  long ishell2;
  long begin0;  // beginning of the basis indexes for shell0
  long begin2;  // beginning of the basis indexes for shell2

  void compute_shell(long ishell1, long ishell3);

 public:
  GB4IntegralWrapper(GOBasis *gobasis, GB4Integral *gb4int);
  GB4IntegralWrapper(const GB4IntegralWrapper& other) = delete;

  ~GB4IntegralWrapper();

  long get_nbasis() { return gobasis->get_nbasis(); }

  void select_2index(long index0, long index2,
                     long *pbegin0, long *pend0,
                     long *pbegin2, long *pend2);

  void compute();

  void compute_diagonal(double *diagonal);

  double *get_2index_slice(long index0, long index2);
};

#endif  // GBASIS_GBW_H_