source: ThirdParty/mpqc_open/src/lib/chemistry/qc/mbptr12/exchange.cc@ 482400e

//
// exchange.cc
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
// Maintainer: EV
//
// 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.
//

#include <stdexcept>
#include <stdlib.h>
#include <string.h>
#include <math.h>
#include <limits.h>

#include <scconfig.h>
#include <util/misc/formio.h>
#include <util/misc/timer.h>
#include <util/class/class.h>
#include <util/state/state.h>
#include <util/state/state_text.h>
#include <util/state/state_bin.h>
#include <math/scmat/matrix.h>
#include <chemistry/molecule/molecule.h>
#include <chemistry/qc/basis/integral.h>
#include <chemistry/qc/mbptr12/blas.h>
#include <chemistry/qc/mbptr12/r12ia.h>
#include <chemistry/qc/mbptr12/vxb_eval_info.h>
#include <chemistry/qc/mbptr12/pairiter.h>
#include <chemistry/qc/mbptr12/r12int_eval.h>

using namespace std;
using namespace sc;

RefSCMatrix
R12IntEval::exchange_(const Ref<MOIndexSpace>& occ_space, const Ref<MOIndexSpace>& bra_space,
                      const Ref<MOIndexSpace>& ket_space)
{
  Ref<MessageGrp> msg = r12info()->msg();
  const int num_te_types = 1;
  enum te_types {eri=0};

  tim_enter("exchange");

  int me = msg->me();
  int nproc = msg->n();
  ExEnv::out0() << endl << indent
               << "Entered exchange matrix evaluator" << endl;
  ExEnv::out0() << incindent;

  // Do the AO->MO transform
  Ref<MOIntsTransformFactory> tfactory = r12info_->tfactory();
  // Gaussians are real, hence occ_space and bra_space can be swapped
  tfactory->set_spaces(occ_space,bra_space,
                       occ_space,ket_space);
  Ref<TwoBodyMOIntsTransform> mxny_tform = tfactory->twobody_transform_13("(mx|ny)");
  mxny_tform->set_num_te_types(num_te_types);
  mxny_tform->compute();
  Ref<R12IntsAcc> mnxy_acc = mxny_tform->ints_acc();

  const int nocc = occ_space->rank();
  const int nbra = bra_space->rank();
  const int nket = ket_space->rank();
  const int nbraket = nbra*nket;

  ExEnv::out0() << indent << "Begin computation of exchange matrix" << endl;
  if (debug_) {
    ExEnv::out0() << indent << "nbra = " << nbra << endl;
    ExEnv::out0() << indent << "nket = " << nket << endl;
    ExEnv::out0() << indent << "nocc = " << nocc << endl;
  }

  // Compute the number of tasks that have full access to the integrals
  // and split the work among them
  vector<int> proc_with_ints;
  int nproc_with_ints = tasks_with_ints_(mnxy_acc,proc_with_ints);
  
  //////////////////////////////////////////////////////////////
  //
  // Evaluation of the exchange matrix proceeds as follows:
  //
  //    loop over batches of mm, 0<=m<nocc
  //      load (mmxy)=(xm|my) into memory
  //
  //      loop over xy, 0<=x<nbra, 0<=y<nket
  //        compute K[x][y] += (mmxy)
  //      end xy loop
  //    end mm loop
  //
  /////////////////////////////////////////////////////////////////////////////////

  double* K_xy = new double[nbraket];
  memset(K_xy,0,nbraket*sizeof(double));
  if (mnxy_acc->has_access(me)) {

    for(int m=0; m<nocc; m++) {

      const int mm = m*nocc+m;
      const int mm_proc = mm%nproc_with_ints;
      if (mm_proc != proc_with_ints[me])
        continue;

      if (debug_)
        ExEnv::outn() << indent << "task " << me << ": working on (m) = " << m << " " << endl;

      // Get (|1/r12|) integrals
      tim_enter("MO ints retrieve");
      const double *mmxy_buf_eri = mnxy_acc->retrieve_pair_block(m,m,R12IntsAcc::eri);
      tim_exit("MO ints retrieve");

      if (debug_)
        ExEnv::outn() << indent << "task " << me << ": obtained mm block" << endl;

      const double one = 1.0;
      const int unit_stride = 1;
      F77_DAXPY(&nbraket,&one,mmxy_buf_eri,&unit_stride,K_xy,&unit_stride);

      mnxy_acc->release_pair_block(m,m,R12IntsAcc::eri);
    }
  }
  // Tasks that don't do any work here still need to create these timers
  tim_enter("MO ints retrieve");
  tim_exit("MO ints retrieve");

  ExEnv::out0() << indent << "End of computation of exchange matrix" << endl;
  mnxy_acc->deactivate();

  msg->sum(K_xy,nbraket);
  
  RefSCMatrix K(bra_space->coefs()->coldim(), ket_space->coefs()->coldim(), bra_space->coefs()->kit());
  K.assign(K_xy);
  delete[] K_xy;
  
  ExEnv::out0() << decindent;
  ExEnv::out0() << indent << "Exited exchange matrix evaluator" << endl;
  tim_exit("exchange");

  return K;
}

////////////////////////////////////////////////////////////////////////////

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