grt.cc

大型并行量子化学软件；支持密度泛函（DFT）。可以进行各种量子化学计算。支持CHARMM并行计算。非常具有应用价值。

//
// grt.cc
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev <[e-mail]>
// 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.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include <stdexcept>
#include <util/misc/formio.h>
#include <chemistry/qc/basis/integral.h>
#include <chemistry/qc/cints/grt.h>
#ifdef DMALLOC
#include <dmalloc.h>
#endif

#define STORE_PAIR_DATA 1

using namespace std;
using namespace sc;

// This global object initializes the static interface of libint
Libr12StaticInterface Libr12StaticInitializer;

inline int max(int a,int b) { return (a > b) ? a : b;}
inline void fail()
{
  ExEnv::errn() << scprintf("failing module:\n%s",__FILE__) << endl;
  abort();
}

GRTCints::GRTCints(Integral *integral,
		   const Ref<GaussianBasisSet>& b1,
		   const Ref<GaussianBasisSet>& b2,
		   const Ref<GaussianBasisSet>& b3,
		   const Ref<GaussianBasisSet>& b4,
		   size_t storage) :
  Int2eCints(integral,b1,b2,b3,b4,storage)
{
  // The static part of Libint's interface is automatically initialized in libint.cc
  int l1 = bs1_->max_angular_momentum();
  int l2 = bs2_->max_angular_momentum();
  int l3 = bs3_->max_angular_momentum();
  int l4 = bs4_->max_angular_momentum();
  int lmax = max(max(l1,l2),max(l3,l4));
  if (lmax + 1 > LIBR12_MAX_AM) {
    throw std::runtime_error("libr12: the maximum angular momentum of the basis"
                             "is too high - need to recompile libint");
  }

  /*--- Initialize storage ---*/
  int max_num_prim_comb = bs1_->max_nprimitive_in_shell()*
    bs2_->max_nprimitive_in_shell()*
    bs3_->max_nprimitive_in_shell()*
    bs4_->max_nprimitive_in_shell();
  int max_cart_target_size = bs1_->max_ncartesian_in_shell()*bs2_->max_ncartesian_in_shell()*
    bs3_->max_ncartesian_in_shell()*bs4_->max_ncartesian_in_shell();
  int max_target_size = bs1_->max_nfunction_in_shell()*bs2_->max_nfunction_in_shell()*
    bs3_->max_nfunction_in_shell()*bs4_->max_nfunction_in_shell();
  size_t storage_needed = libr12_storage_required(lmax,max_num_prim_comb)*sizeof(REALTYPE) +
    num_te_types_*(max_target_size+max_cart_target_size)*sizeof(double);
  init_libr12(&Libr12_,lmax,max_num_prim_comb);

  target_ints_buffer_[0]= new double[num_te_types_*max_target_size];
  cart_ints_[0] = new double[num_te_types_*max_cart_target_size];
  for(int te_type=1; te_type<num_te_types_; te_type++) {
    target_ints_buffer_[te_type] = target_ints_buffer_[te_type-1] + max_target_size;
    cart_ints_[te_type] = cart_ints_[te_type-1] + max_cart_target_size;
  }
  if (bs1_->max_nfunction_in_shell() != bs1_->max_ncartesian_in_shell() ||
      bs2_->max_nfunction_in_shell() != bs2_->max_ncartesian_in_shell() ||
      bs3_->max_nfunction_in_shell() != bs3_->max_ncartesian_in_shell() ||
      bs4_->max_nfunction_in_shell() != bs4_->max_ncartesian_in_shell()) {
    sphharm_ints_ = new double[max_target_size];
    storage_needed += max_target_size*sizeof(double);
  }
  else {
    sphharm_ints_ = 0;
  }
  if (l1 || l2 || l3 || l4) {
    perm_ints_ = new double[max_target_size];
    storage_needed += max_target_size*sizeof(double);
  }
  else
    perm_ints_ = 0;

  // See if can store primitive-pair data
  size_t primitive_pair_storage_estimate = (bs1_->nprimitive()*bs2_->nprimitive() + 
    bs3_->nprimitive()*bs4_->nprimitive())*sizeof(prim_pair_t);
  //  ExEnv::errn() << scprintf("need %d bytes to store primitive pair data\n",primitive_pair_storage_estimate);
#if STORE_PAIR_DATA
  shell_pairs12_ = new ShellPairsCints(bs1_,bs2_);
  if ( (bs1_ == bs3_ && bs2_ == bs4_) ||
       (bs1_ == bs4_ && bs2_ == bs3_) )
    shell_pairs34_ = new ShellPairsCints(shell_pairs12_);
  else
    shell_pairs34_ = new ShellPairsCints(bs3_,bs4_);
  storage_needed += primitive_pair_storage_estimate;
#endif

  storage_used_ = storage_needed;
  // Check if storage_ > storage_needed
  check_storage_();

  int mmax = bs1_->max_angular_momentum() +
    bs2_->max_angular_momentum() +
    bs3_->max_angular_momentum() +
    bs4_->max_angular_momentum();
  Fm_Eval_ = new FJT(mmax+1);
}


GRTCints::~GRTCints()
{ 
  free_libr12(&Libr12_);
  delete[] target_ints_buffer_[0];
  delete[] cart_ints_[0];
  if (sphharm_ints_)
    delete[] sphharm_ints_;
  if (perm_ints_)
    delete[] perm_ints_;
#ifdef DMALLOC
  dmalloc_shutdown();
#endif
}

size_t
GRTCints::storage_required(const Ref<GaussianBasisSet>& b1,
			   const Ref<GaussianBasisSet>& b2,
			   const Ref<GaussianBasisSet>& b3,
			   const Ref<GaussianBasisSet>& b4)
{
  Ref<GaussianBasisSet> bs1 = b1;
  Ref<GaussianBasisSet> bs2 = b2;
  Ref<GaussianBasisSet> bs3 = b3;
  Ref<GaussianBasisSet> bs4 = b4;

  if (bs2.null())
    bs2 = bs1;
  if (bs3.null())
    bs3 = bs1;
  if (bs4.null())
    bs4 = bs1;

  int l1 = bs1->max_angular_momentum();
  int l2 = bs2->max_angular_momentum();
  int l3 = bs3->max_angular_momentum();
  int l4 = bs4->max_angular_momentum();
  int lmax = max(max(l1,l2),max(l3,l4));

  size_t storage_required = storage_required_(bs1,bs2,bs3,bs4);

  int max_num_prim_comb = bs1->max_nprimitive_in_shell()*
    bs2->max_nprimitive_in_shell()*
    bs3->max_nprimitive_in_shell()*
    bs4->max_nprimitive_in_shell();
  int max_cart_target_size = bs1->max_ncartesian_in_shell()*bs2->max_ncartesian_in_shell()*
    bs3->max_ncartesian_in_shell()*bs4->max_ncartesian_in_shell();
  int max_target_size = bs1->max_nfunction_in_shell()*bs2->max_nfunction_in_shell()*
    bs3->max_nfunction_in_shell()*bs4->max_nfunction_in_shell();

  storage_required += libr12_storage_required(lmax,max_num_prim_comb)*sizeof(REALTYPE) +
    num_te_types_*(max_target_size+max_cart_target_size)*sizeof(double);

  if (bs1->max_nfunction_in_shell() != bs1->max_ncartesian_in_shell() ||
      bs2->max_nfunction_in_shell() != bs2->max_ncartesian_in_shell() ||
      bs3->max_nfunction_in_shell() != bs3->max_ncartesian_in_shell() ||
      bs4->max_nfunction_in_shell() != bs4->max_ncartesian_in_shell()) {
    storage_required += max_target_size*sizeof(double);
  }

  if (l1 || l2 || l3 || l4) {
    storage_required += max_target_size*sizeof(double);
  }

  // See if can store primitive-pair data
  size_t primitive_pair_storage_estimate = (bs1->nprimitive()*bs2->nprimitive() + 
    bs3->nprimitive()*bs4->nprimitive())*sizeof(prim_pair_t);
#if STORE_PAIR_DATA
  storage_required += primitive_pair_storage_estimate;
#endif

  return storage_required;
}

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

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End: