eri_quartet_data.h

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。

//
// eri_quartet_data.h
//
// 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.
//

#ifndef _chemistry_qc_cints_eriquartetdata_h
#define _chemistry_qc_cints_eriquartetdata_h

#include <math.h>

/*--------------------------------------------------------------------------------
  This function computes constants used in OSRR for a given quartet of primitives
 --------------------------------------------------------------------------------*/
inline void EriCints::eri_quartet_data_(prim_data *Data, double scale)
{
#define STATIC_OO2NP1
#include "static.h"

  /*----------------
    Local variables
   ----------------*/
  double P[3], Q[3], PQ[3], W[3];
  double small_T = 1E-15;       /*--- Use only one term in Taylor expansion of Fj(T) if T < small_T ---*/

  int p1 = quartet_info_.p1;
  int p2 = quartet_info_.p2;
  int p3 = quartet_info_.p3;
  int p4 = quartet_info_.p4;
  
  double a1 = int_shell1_->exponent(quartet_info_.p1);
  double a2 = int_shell2_->exponent(quartet_info_.p2);
  double a3 = int_shell3_->exponent(quartet_info_.p3);
  double a4 = int_shell4_->exponent(quartet_info_.p4);

  prim_pair_t* pair12;
  prim_pair_t* pair34;
  if (!quartet_info_.p13p24) {
    pair12 = quartet_info_.shell_pair12->prim_pair(*quartet_info_.op1,*quartet_info_.op2);
    pair34 = quartet_info_.shell_pair34->prim_pair(*quartet_info_.op3,*quartet_info_.op4);
  }
  else {
    pair12 = quartet_info_.shell_pair34->prim_pair(*quartet_info_.op3,*quartet_info_.op4);
    pair34 = quartet_info_.shell_pair12->prim_pair(*quartet_info_.op1,*quartet_info_.op2);
  }
  
  double zeta = pair12->gamma;
  double eta = pair34->gamma;
  double ooz = 1.0/zeta;
  double oon = 1.0/eta;
  double oozn = 1.0/(zeta+eta);
  Data->poz = eta*oozn;
  double rho = zeta*Data->poz;
  
  double t1 = M_PI*ooz;
  double t2 = M_PI*oon;
  double pfac_norm = int_shell1_->coefficient_unnorm(quartet_info_.gc1,p1)*
  int_shell2_->coefficient_unnorm(quartet_info_.gc2,p2)*
  int_shell3_->coefficient_unnorm(quartet_info_.gc3,p3)*
  int_shell4_->coefficient_unnorm(quartet_info_.gc4,p4);
  double pfac = 2.0*sqrt(rho*M_1_PI)*scale*pair12->ovlp*pair34->ovlp*pfac_norm;

  P[0] = pair12->P[0];
  P[1] = pair12->P[1];
  P[2] = pair12->P[2];
  Q[0] = pair34->P[0];
  Q[1] = pair34->P[1];
  Q[2] = pair34->P[2];
  PQ[0] = P[0] - Q[0];
  PQ[1] = P[1] - Q[1];
  PQ[2] = P[2] - Q[2];
  double PQ2 = PQ[0]*PQ[0];
  PQ2 += PQ[1]*PQ[1];
  PQ2 += PQ[2]*PQ[2];
  double T = rho*PQ2;

  if (!quartet_info_.am) {
    double *fjttable = Fm_Eval_->values(0,T);
    Data->F[0] = fjttable[0]*pfac;
  }
  else {
    Data->oo2zn = 0.5*oozn;
    Data->pon = zeta*oozn;
    Data->oo2z = 0.5/zeta;
    Data->oo2n = 0.5/eta;
    W[0] = (zeta*P[0] + eta*Q[0])*oozn;
    W[1] = (zeta*P[1] + eta*Q[1])*oozn;
    W[2] = (zeta*P[2] + eta*Q[2])*oozn;
    
    if(T < small_T){ 
      for(int i=0; i<=quartet_info_.am; i++) 
	Data->F[i] = oo2np1[i]*pfac;
    }
    else {
      double *fjttable = Fm_Eval_->values(quartet_info_.am,T);
      for(int i=0;i<=quartet_info_.am;i++)
	Data->F[i] = fjttable[i]*pfac;
    }

    /* PA */
    Data->U[0][0] = P[0] - quartet_info_.A[0];
    Data->U[0][1] = P[1] - quartet_info_.A[1];
    Data->U[0][2] = P[2] - quartet_info_.A[2];
    /* QC */
    Data->U[2][0] = Q[0] - quartet_info_.C[0];
    Data->U[2][1] = Q[1] - quartet_info_.C[1];
    Data->U[2][2] = Q[2] - quartet_info_.C[2];
    /* WP */
    Data->U[4][0] = W[0] - P[0];
    Data->U[4][1] = W[1] - P[1];
    Data->U[4][2] = W[2] - P[2];
    /* WQ */
    Data->U[5][0] = W[0] - Q[0];
    Data->U[5][1] = W[1] - Q[1];
    Data->U[5][2] = W[2] - Q[2];
  }

  return;
}

#endif

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