eri_quartet_data.h
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00028 #ifndef _chemistry_qc_cints_eriquartetdata_h
00029 #define _chemistry_qc_cints_eriquartetdata_h
00030
00031 #include <math.h>
00032
00033
00034
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
00043
00044 double P[3], Q[3], PQ[3], W[3];
00045 double small_T = 1E-15;
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
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
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
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
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
00145
00146
00147
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