csgrad34qb.h Source File

00001 //
00002 // csgrad34qb.h
00003 // based on csgrad.cc
00004 //
00005 // Copyright (C) 1996 Limit Point Systems, Inc.
00006 //
00007 // Author: Ida Nielsen <ibniels@ca.sandia.gov>
00008 // Maintainer: LPS
00009 //
00010 // This file is part of the SC Toolkit.
00011 //
00012 // The SC Toolkit is free software; you can redistribute it and/or modify
00013 // it under the terms of the GNU Library General Public License as published by
00014 // the Free Software Foundation; either version 2, or (at your option)
00015 // any later version.
00016 //
00017 // The SC Toolkit is distributed in the hope that it will be useful,
00018 // but WITHOUT ANY WARRANTY; without even the implied warranty of
00019 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
00020 // GNU Library General Public License for more details.
00021 //
00022 // You should have received a copy of the GNU Library General Public License
00023 // along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
00024 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
00025 //
00026 // The U.S. Government is granted a limited license as per AL 91-7.
00027 //
00028 
00029 #ifndef _chemistry_qc_mbpt_csgrad34qb_h
00030 #define _chemistry_qc_mbpt_csgrad34qb_h
00031 
00032 #ifdef __GNUC__
00033 #pragma interface
00034 #endif
00035 
00036 #include <util/misc/regtime.h>
00037 #include <util/group/memory.h>
00038 #include <util/group/thread.h>
00039 #include <chemistry/qc/basis/integral.h>
00040 
00041 namespace sc {
00042 
00043 class CSGrad34Qbtr: public Thread {
00044   private:
00045     Ref<MessageGrp> msg;
00046     Ref<MemoryGrp> mem;
00047     Ref<TwoBodyInt> tbint;
00048     Ref<TwoBodyDerivInt> tbintder;
00049     Ref<GaussianBasisSet> basis;
00050     Ref<ThreadLock> lock;
00051     Ref<RegionTimer> timer;
00052     int mythread;
00053     int nthread;
00054     int ni;
00055     int nocc;
00056     int nfzc;
00057     int i_offset;
00058     int aointder_computed;
00059     int me;
00060     int nproc;
00061     double tol;
00062     double **scf_vector;
00063     int debug;
00064     int dynamic_;
00065     int dograd;
00066     int natom;
00067     double *Lpi;
00068     double **ginter;
00069   public:
00070     CSGrad34Qbtr(int mythread_a, int nthread_a,
00071                  int me_a, int nproc_a,
00072                  const Ref<MemoryGrp> &mem_a,
00073                  const Ref<MessageGrp> &msg_a,
00074                  const Ref<ThreadLock> &lock_a,
00075                  const Ref<GaussianBasisSet> &basis_a,
00076                  const Ref<TwoBodyInt> &tbint_a,
00077                  const Ref<TwoBodyDerivInt> &tbintder_a,
00078                  int nocc_a, int nfzc_a,
00079                  double **scf_vector_a,
00080                  double tol_a, int debug_a,
00081                  int dynamic_a, int dograd_a, int natom_a);
00082     ~CSGrad34Qbtr();
00083 
00084     void set_i_offset(int ioff) { i_offset = ioff; }
00085     void set_ni(int nivalue) { ni = nivalue; }
00086     void run();
00087     double *get_Lpi() { return Lpi ;}
00088     double **get_ginter() { return ginter ;}
00089     int get_aointder_computed() { return aointder_computed ;}
00090 };
00091 
00092 }
00093 
00094 #endif
00095 
00096 // //////////////////////////////////////////////////////////////////////////
00097 
00098 // Local Variables:
00099 // mode: c++
00100 // c-file-style: "CLJ-CONDENSED"
00101 // End: