Main Page Class Hierarchy Compound List File List Compound Members Related Pages

# grt_quartet_data.h

    00001 //
    00002 // grt_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_grtquartetdata_h
    00029 #define _chemistry_qc_cints_grtquartetdata_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 GRTCints::grt_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   Data->twozeta_a = 2.0*a1;
    00069   Data->twozeta_b = 2.0*a2;
    00070   Data->twozeta_c = 2.0*a3;
    00071   Data->twozeta_d = 2.0*a4;
    00072   double zeta = pair12->gamma;
    00073   double eta = pair34->gamma;
    00074   double ooz = 1.0/zeta;
    00075   double oon = 1.0/eta;
    00076   double oozn = 1.0/(zeta+eta);
    00077   Data->poz = eta*oozn;
    00078   double rho = zeta*Data->poz;
    00079   Data->oo2p = 0.5/rho;
    00080
    00081   double pfac_norm = int_shell1_->coefficient_unnorm(quartet_info_.gc1,p1)*
    00082   int_shell2_->coefficient_unnorm(quartet_info_.gc2,p2)*
    00083   int_shell3_->coefficient_unnorm(quartet_info_.gc3,p3)*
    00084   int_shell4_->coefficient_unnorm(quartet_info_.gc4,p4);
    00085   double pfac = 2.0*sqrt(rho*M_1_PI)*scale*pair12->ovlp*pair34->ovlp*pfac_norm;
    00086
    00087   P[0] = pair12->P[0];
    00088   P[1] = pair12->P[1];
    00089   P[2] = pair12->P[2];
    00090   Q[0] = pair34->P[0];
    00091   Q[1] = pair34->P[1];
    00092   Q[2] = pair34->P[2];
    00093   PQ[0] = P[0] - Q[0];
    00094   PQ[1] = P[1] - Q[1];
    00095   PQ[2] = P[2] - Q[2];
    00096   double PQ2 = PQ[0]*PQ[0];
    00097   PQ2 += PQ[1]*PQ[1];
    00098   PQ2 += PQ[2]*PQ[2];
    00099   double T = rho*PQ2;
    00100
    00101   Data->oo2zn = 0.5*oozn;
    00102   Data->pon = zeta*oozn;
    00103   Data->oo2z = 0.5/zeta;
    00104   Data->oo2n = 0.5/eta;
    00105   W[0] = (zeta*P[0] + eta*Q[0])*oozn;
    00106   W[1] = (zeta*P[1] + eta*Q[1])*oozn;
    00107   W[2] = (zeta*P[2] + eta*Q[2])*oozn;
    00108
    00109   if(T < small_T){
    00110     for(int i=0; i<=quartet_info_.am+1; i++)
    00111       Data->F[i] = oo2np1[i]*pfac;
    00112   }
    00113   else {
    00114     double *fjttable = Fm_Eval_->values(quartet_info_.am+1,T);
    00115     for(int i=0;i<=quartet_info_.am+1;i++)
    00116       Data->F[i] = fjttable[i]*pfac;
    00117   }
    00118
    00119   Data->ss_r12_ss = 2.0*Data->oo2p*Data->F[0] + PQ2*(Data->F[0] - Data->F[1]);
    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   /* QA */
    00126   Data->U[1][0] = Q[0] - quartet_info_.A[0];
    00127   Data->U[1][1] = Q[1] - quartet_info_.A[1];
    00128   Data->U[1][2] = Q[2] - quartet_info_.A[2];
    00129   /* QC */
    00130   Data->U[2][0] = Q[0] - quartet_info_.C[0];
    00131   Data->U[2][1] = Q[1] - quartet_info_.C[1];
    00132   Data->U[2][2] = Q[2] - quartet_info_.C[2];
    00133   /* PC */
    00134   Data->U[3][0] = P[0] - quartet_info_.C[0];
    00135   Data->U[3][1] = P[1] - quartet_info_.C[1];
    00136   Data->U[3][2] = P[2] - quartet_info_.C[2];
    00137   /* WP */
    00138   Data->U[4][0] = W[0] - P[0];
    00139   Data->U[4][1] = W[1] - P[1];
    00140   Data->U[4][2] = W[2] - P[2];
    00141   /* WQ */
    00142   Data->U[5][0] = W[0] - Q[0];
    00143   Data->U[5][1] = W[1] - Q[1];
    00144   Data->U[5][2] = W[2] - Q[2];
    00145
    00146   return;
    00147 }
    00148
    00149 #endif
    00150
    00151 // Local Variables:
    00152 // mode: c++
    00153 // c-file-style: "CLJ"
    00154 // End: