edipole.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。

//
// edipole.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 <chemistry/qc/cints/int1e.h>
#include <chemistry/qc/cints/macros.h>

using namespace sc;

void Int1eCints::edipole(int sh1, int sh2)
{
  const int ntypes = 3;    // integrals for x, y, z
  zero_buffers_vec_(ntypes);
  compute_doublet_info_(sh1, sh2);

  int maxam1 = int_shell1_->max_am();
  int minam1 = int_shell1_->min_am();
  int maxam2 = int_shell2_->max_am();
  int minam2 = int_shell2_->min_am();

  if (multipole_origin_.null()) {
    double d[3] = {0.0, 0.0, 0.0};
    set_multipole_origin(new DipoleData(d));
  }
  
  edipole_full_general_();
}


void Int1eCints::edipole_full_general_()
{
  int maxam1 = int_shell1_->max_am();
  int maxam2 = int_shell2_->max_am();
  const int ntypes = 3;      // integrals for x, y, z

  /* See if need to transform to spherical harmonics */
  bool need_cart2sph_transform = false;
  if (int_shell1_->has_pure() ||
      int_shell2_->has_pure())
    need_cart2sph_transform = true;

  /* See if contraction quartets need to be resorted into a shell quartet */
  bool need_sort_to_shell_doublet = false;
  int num_gen_shells = 0;
  if (int_shell1_->ncontraction() > 1)
    num_gen_shells++;
  if (int_shell2_->ncontraction() > 1)
    num_gen_shells++;
  if (maxam1 + maxam2 && num_gen_shells >= 1)
    need_sort_to_shell_doublet = true;

  /* Determine where integrals need to go at each stage */
  if (need_sort_to_shell_doublet) {
      prim_ints_ = cart_ints_;
      if (need_cart2sph_transform)
	contr_doublets_ = sphharm_ints_;
      else
	contr_doublets_ = cart_ints_;
      shell_doublet_ = target_ints_buffer_;
    }
    else {
      if (need_cart2sph_transform) {
	prim_ints_ = cart_ints_;
	contr_doublets_ = target_ints_buffer_;
	shell_doublet_ = target_ints_buffer_;
      }
      else {
	prim_ints_ = target_ints_buffer_;
	shell_doublet_ = target_ints_buffer_;
      }
    }

  /* Begin loops over primitives. */
  for (int p1=0; p1<int_shell1_->nprimitive(); p1++) {
    double a1 = int_shell1_->exponent(p1);
    for (int p2=0; p2<int_shell2_->nprimitive(); p2++) {
      double a2 = int_shell2_->exponent(p2);
      
      double gamma = a1+a2;
      double oog = 1.0/gamma;
      double over_pf = exp(-a1*a2*doublet_info_.AB2*oog)*sqrt(M_PI*oog)*M_PI*oog;
      
      double P[3], PA[3], PB[3], BO[3];
      for(int xyz=0; xyz<3; xyz++) {
	P[xyz] = (a1*doublet_info_.A[xyz] + a2*doublet_info_.B[xyz])*oog;
	PA[xyz] = P[xyz] - doublet_info_.A[xyz];
	PB[xyz] = P[xyz] - doublet_info_.B[xyz];
	BO[xyz] = doublet_info_.B[xyz] - multipole_origin_->origin[xyz];
      }

      OI_OSrecurs_(OIX_,OIY_,OIZ_,PA,PB,gamma,maxam1,maxam2+1);

      /*--- contract each buffer into appropriate location ---*/
      double *ints_buf = prim_ints_;
      for (int gc1=0; gc1<int_shell1_->ncontraction(); gc1++) {
	double norm1 = int_shell1_->coefficient_unnorm(gc1,p1);
	int am1 = int_shell1_->am(gc1);
	for (int gc2=0; gc2<int_shell2_->ncontraction(); gc2++) {
	  double norm2 = int_shell2_->coefficient_unnorm(gc2,p2);
	  int am2 = int_shell2_->am(gc2);
	  double total_pf = over_pf * norm1 * norm2;
	  
	  int k1,l1,m1,k2,l2,m2;
	  FOR_CART(k1,l1,m1,am1)
	    FOR_CART(k2,l2,m2,am2)
	      double x0 = OIX_[k1][k2];
	      double y0 = OIY_[l1][l2];
	      double z0 = OIZ_[m1][m2];
	      double x1 = OIX_[k1][k2+1];
	      double y1 = OIY_[l1][l2+1];
	      double z1 = OIZ_[m1][m2+1];
	      double mx = -total_pf * (x1 + BO[0]*x0) * y0 * z0;
	      double my = -total_pf * (y1 + BO[1]*y0) * z0 * x0;
	      double mz = -total_pf * (z1 + BO[2]*z0) * x0 * y0;
	      *(ints_buf++) += mx;
	      *(ints_buf++) += my;
	      *(ints_buf++) += mz;
	    END_FOR_CART
	  END_FOR_CART
	  
	}
      }
    }
  }

  if (need_cart2sph_transform)
    transform_contrquartets_vec_(ntypes, prim_ints_,contr_doublets_);

  if (need_sort_to_shell_doublet)
    sort_contrdoublets_to_shelldoublet_vec_(ntypes, contr_doublets_,shell_doublet_);
}


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

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