hsosv1e1.h
//
// hsosv1e1.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_hsosv1e1_h
#define _chemistry_qc_mbpt_hsosv1e1_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 {
class HSOSV1Erep1Qtr: public Thread {
private:
int mythread;
int nthread;
int me;
int nproc;
Ref<RegionTimer> timer;
Ref<ThreadLock> lock;
Ref<GaussianBasisSet> basis;
Ref<TwoBodyInt> tbint;
int ni,i_offset;
double **scf_vector;
double tol;
int debug;
double *trans_int1;
double aoint_computed_;
int nfuncmax;
int nbasis;
int nshell;
int R,S,nr,ns;
public:
HSOSV1Erep1Qtr(int mythread_a, int nthread_a,
int me_a, int nproc_a,
const Ref<ThreadLock> &lock_a,
const Ref<GaussianBasisSet> &basis_a,
const Ref<TwoBodyInt> &tbint_a,
int ni_a, double **scf_vector_a,
double tol_a, int debug_a);
~HSOSV1Erep1Qtr();
void run();
void accum_buffer(double *buffer);
void set_data(int R_a,int nr_a,int S_a,int ns_a,int ni_a, int ioffset_a);
double aoint_computed() { return aoint_computed_; }
};
}
#endif
// //////////////////////////////////////////////////////////////////////////
// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End: