csgrad34qb.h
//
// csgrad34qb.h
// based on csgrad.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Ida Nielsen <ibniels@ca.sandia.gov>
// 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_csgrad34qb_h
#define _chemistry_qc_mbpt_csgrad34qb_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>
#include <chemistry/qc/basis/distshpair.h>
namespace sc {
class CSGrad34Qbtr: public Thread {
private:
Ref<MessageGrp> msg;
Ref<MemoryGrp> mem;
Ref<TwoBodyInt> tbint;
Ref<TwoBodyDerivInt> tbintder;
Ref<GaussianBasisSet> basis;
Ref<ThreadLock> lock;
Ref<RegionTimer> timer;
int mythread;
int nthread;
int ni;
int nocc;
int nfzc;
int i_offset;
int aointder_computed;
int me;
int nproc;
double tol;
double **scf_vector;
int debug;
int dynamic_;
double print_percent_;
int dograd;
int natom;
double *Lpi;
double **ginter;
DistShellPair::SharedData *shellpair_shared_data_;
public:
CSGrad34Qbtr(int mythread_a, int nthread_a,
int me_a, int nproc_a,
const Ref<MemoryGrp> &mem_a,
const Ref<MessageGrp> &msg_a,
const Ref<ThreadLock> &lock_a,
const Ref<GaussianBasisSet> &basis_a,
const Ref<TwoBodyInt> &tbint_a,
const Ref<TwoBodyDerivInt> &tbintder_a,
int nocc_a, int nfzc_a,
double **scf_vector_a,
double tol_a, int debug_a,
int dynamic_a, double print_percent_a,
DistShellPair::SharedData *shellpair_shared_data,
int dograd_a, int natom_a);
~CSGrad34Qbtr();
void set_i_offset(int ioff) { i_offset = ioff; }
void set_ni(int nivalue) { ni = nivalue; }
void run();
double *get_Lpi() { return Lpi ;}
double **get_ginter() { return ginter ;}
int get_aointder_computed() { return aointder_computed ;}
};
}
#endif
// //////////////////////////////////////////////////////////////////////////
// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End: