csgrads2pdm.h
//
// csgrads2pdm.h
// based on csgrade12.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Ida Nielsen <ida@kemi.aau.dk>
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit 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 Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB. If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//
#ifndef _chemistry_qc_mbpt_csgrads2pdm_h
#define _chemistry_qc_mbpt_csgrads2pdm_h
#ifdef __GNUC__
#pragma interface
#endif
#include <util/misc/regtime.h>
#include <util/group/memory.h>
#include <util/group/thread.h>
#include <chemistry/qc/basis/integral.h>
namespace sc {
#define PRINT_BIGGEST_INTS 0
class CSGradS2PDM: public Thread {
private:
int mythread;
int nthread;
int me;
int nproc;
Ref<ThreadLock> lock;
Ref<GaussianBasisSet> basis;
Ref<TwoBodyDerivInt> tbintder;
const double *PHF;
const double *P2AO;
int tol;
int debug;
int dynamic;
double **ginter;
double **hf_ginter;
void accum_contrib(double **sum, double **contribs);
public:
CSGradS2PDM(int mythread_a, int nthread_a,
int me_a, int nproc_a,
const Ref<ThreadLock> &lock_a,
const Ref<GaussianBasisSet> &basis_a,
const Ref<TwoBodyDerivInt> &tbintder_a,
const double *PHF_a, const double *P2AO_a,
int tol_a, int debug_a, int dynamic_a);
~CSGradS2PDM();
void accum_mp2_contrib(double **ginter);
void accum_hf_contrib(double **hf_ginter);
void run();
};
}
#endif
// //////////////////////////////////////////////////////////////////////////
// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End: