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eri_quartet_data.h

00001 //
00002 // eri_quartet_data.h
00003 //
00004 // Copyright (C) 2001 Edward Valeev
00005 //
00006 // Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
00007 // Maintainer: EV
00008 //
00009 // This file is part of the SC Toolkit.
00010 //
00011 // The SC Toolkit is free software; you can redistribute it and/or modify
00012 // it under the terms of the GNU Library General Public License as published by
00013 // the Free Software Foundation; either version 2, or (at your option)
00014 // any later version.
00015 //
00016 // The SC Toolkit is distributed in the hope that it will be useful,
00017 // but WITHOUT ANY WARRANTY; without even the implied warranty of
00018 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
00019 // GNU Library General Public License for more details.
00020 //
00021 // You should have received a copy of the GNU Library General Public License
00022 // along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
00023 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
00024 //
00025 // The U.S. Government is granted a limited license as per AL 91-7.
00026 //
00027 
00028 #ifndef _chemistry_qc_cints_eriquartetdata_h
00029 #define _chemistry_qc_cints_eriquartetdata_h
00030 
00031 #include <math.h>
00032 
00033 /*--------------------------------------------------------------------------------
00034   This function computes constants used in OSRR for a given quartet of primitives
00035  --------------------------------------------------------------------------------*/
00036 inline void EriCints::eri_quartet_data_(prim_data *Data, double scale)
00037 {
00038 #define STATIC_OO2NP1
00039 #include "static.h"
00040 
00041   /*----------------
00042     Local variables
00043    ----------------*/
00044   double P[3], Q[3], PQ[3], W[3];
00045   double small_T = 1E-15;       /*--- Use only one term in Taylor expansion of Fj(T) if T < small_T ---*/
00046 
00047   int p1 = quartet_info_.p1;
00048   int p2 = quartet_info_.p2;
00049   int p3 = quartet_info_.p3;
00050   int p4 = quartet_info_.p4;
00051   
00052   double a1 = int_shell1_->exponent(quartet_info_.p1);
00053   double a2 = int_shell2_->exponent(quartet_info_.p2);
00054   double a3 = int_shell3_->exponent(quartet_info_.p3);
00055   double a4 = int_shell4_->exponent(quartet_info_.p4);
00056 
00057   prim_pair_t* pair12;
00058   prim_pair_t* pair34;
00059   if (!quartet_info_.p13p24) {
00060     pair12 = quartet_info_.shell_pair12->prim_pair(*quartet_info_.op1,*quartet_info_.op2);
00061     pair34 = quartet_info_.shell_pair34->prim_pair(*quartet_info_.op3,*quartet_info_.op4);
00062   }
00063   else {
00064     pair12 = quartet_info_.shell_pair34->prim_pair(*quartet_info_.op3,*quartet_info_.op4);
00065     pair34 = quartet_info_.shell_pair12->prim_pair(*quartet_info_.op1,*quartet_info_.op2);
00066   }
00067   
00068   double zeta = pair12->gamma;
00069   double eta = pair34->gamma;
00070   double ooz = 1.0/zeta;
00071   double oon = 1.0/eta;
00072   double oozn = 1.0/(zeta+eta);
00073   Data->poz = eta*oozn;
00074   double rho = zeta*Data->poz;
00075   
00076   double t1 = M_PI*ooz;
00077   double t2 = M_PI*oon;
00078   double pfac_norm = int_shell1_->coefficient_unnorm(quartet_info_.gc1,p1)*
00079   int_shell2_->coefficient_unnorm(quartet_info_.gc2,p2)*
00080   int_shell3_->coefficient_unnorm(quartet_info_.gc3,p3)*
00081   int_shell4_->coefficient_unnorm(quartet_info_.gc4,p4);
00082   double pfac = 2.0*sqrt(rho*M_1_PI)*scale*pair12->ovlp*pair34->ovlp*pfac_norm;
00083 
00084   P[0] = pair12->P[0];
00085   P[1] = pair12->P[1];
00086   P[2] = pair12->P[2];
00087   Q[0] = pair34->P[0];
00088   Q[1] = pair34->P[1];
00089   Q[2] = pair34->P[2];
00090   PQ[0] = P[0] - Q[0];
00091   PQ[1] = P[1] - Q[1];
00092   PQ[2] = P[2] - Q[2];
00093   double PQ2 = PQ[0]*PQ[0];
00094   PQ2 += PQ[1]*PQ[1];
00095   PQ2 += PQ[2]*PQ[2];
00096   double T = rho*PQ2;
00097 
00098   if (!quartet_info_.am) {
00099     double *fjttable = Fm_Eval_->values(0,T);
00100     Data->F[0] = fjttable[0]*pfac;
00101   }
00102   else {
00103     Data->oo2zn = 0.5*oozn;
00104     Data->pon = zeta*oozn;
00105     Data->oo2z = 0.5/zeta;
00106     Data->oo2n = 0.5/eta;
00107     W[0] = (zeta*P[0] + eta*Q[0])*oozn;
00108     W[1] = (zeta*P[1] + eta*Q[1])*oozn;
00109     W[2] = (zeta*P[2] + eta*Q[2])*oozn;
00110     
00111     if(T < small_T){ 
00112       for(int i=0; i<=quartet_info_.am; i++) 
00113         Data->F[i] = oo2np1[i]*pfac;
00114     }
00115     else {
00116       double *fjttable = Fm_Eval_->values(quartet_info_.am,T);
00117       for(int i=0;i<=quartet_info_.am;i++)
00118         Data->F[i] = fjttable[i]*pfac;
00119     }
00120 
00121     /* PA */
00122     Data->U[0][0] = P[0] - quartet_info_.A[0];
00123     Data->U[0][1] = P[1] - quartet_info_.A[1];
00124     Data->U[0][2] = P[2] - quartet_info_.A[2];
00125     /* QC */
00126     Data->U[2][0] = Q[0] - quartet_info_.C[0];
00127     Data->U[2][1] = Q[1] - quartet_info_.C[1];
00128     Data->U[2][2] = Q[2] - quartet_info_.C[2];
00129     /* WP */
00130     Data->U[4][0] = W[0] - P[0];
00131     Data->U[4][1] = W[1] - P[1];
00132     Data->U[4][2] = W[2] - P[2];
00133     /* WQ */
00134     Data->U[5][0] = W[0] - Q[0];
00135     Data->U[5][1] = W[1] - Q[1];
00136     Data->U[5][2] = W[2] - Q[2];
00137   }
00138 
00139   return;
00140 }
00141 
00142 #endif
00143 
00144 // Local Variables:
00145 // mode: c++
00146 // c-file-style: "CLJ"
00147 // End:

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