MPQC: src/lib/chemistry/qc/libint2/libint2

00001 //
00002 // libint2_utils.h
00003 //
00004 // Copyright (C) 2001 Edward Valeev
00005 //
00006 // Author: Edward Valeev <evaleev@vt.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_libint2_libint2utils_h
00029 #define _chemistry_qc_libint2_libint2utils_h
00030 
00031 namespace {
00032   typedef Libint_t prim_data;
00033   inline void assign_FjT(prim_data* Data, const int& jmax, const double* FjT, const double& scale) {
00034     switch (jmax) {
00035 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(28))
00036       case 28:
00037       Data->LIBINT_T_SS_EREP_SS(28)[0] = FjT[28] * scale;
00038 #endif
00039 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(27))
00040       case 27:
00041       Data->LIBINT_T_SS_EREP_SS(27)[0] = FjT[27] * scale;
00042 #endif
00043 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(26))
00044       case 26:
00045       Data->LIBINT_T_SS_EREP_SS(26)[0] = FjT[26] * scale;
00046 #endif
00047 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(25))
00048       case 25:
00049       Data->LIBINT_T_SS_EREP_SS(25)[0] = FjT[25] * scale;
00050 #endif
00051 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(24))
00052       case 24:
00053       Data->LIBINT_T_SS_EREP_SS(24)[0] = FjT[24] * scale;
00054 #endif
00055 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(23))
00056       case 23:
00057       Data->LIBINT_T_SS_EREP_SS(23)[0] = FjT[23] * scale;
00058 #endif
00059 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(22))
00060       case 22:
00061       Data->LIBINT_T_SS_EREP_SS(22)[0] = FjT[22] * scale;
00062 #endif
00063 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(21))
00064       case 21:
00065       Data->LIBINT_T_SS_EREP_SS(21)[0] = FjT[21] * scale;
00066 #endif
00067 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(20))
00068       case 20:
00069       Data->LIBINT_T_SS_EREP_SS(20)[0] = FjT[20] * scale;
00070 #endif
00071 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(19))
00072       case 19:
00073       Data->LIBINT_T_SS_EREP_SS(19)[0] = FjT[19] * scale;
00074 #endif
00075 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(18))
00076       case 18:
00077       Data->LIBINT_T_SS_EREP_SS(18)[0] = FjT[18] * scale;
00078 #endif
00079 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(17))
00080       case 17:
00081       Data->LIBINT_T_SS_EREP_SS(17)[0] = FjT[17] * scale;
00082 #endif
00083 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(16))
00084       case 16:
00085       Data->LIBINT_T_SS_EREP_SS(16)[0] = FjT[16] * scale;
00086 #endif
00087 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(15))
00088       case 15:
00089       Data->LIBINT_T_SS_EREP_SS(15)[0] = FjT[15] * scale;
00090 #endif
00091 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(14))
00092       case 14:
00093       Data->LIBINT_T_SS_EREP_SS(14)[0] = FjT[14] * scale;
00094 #endif
00095 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(13))
00096       case 13:
00097       Data->LIBINT_T_SS_EREP_SS(13)[0] = FjT[13] * scale;
00098 #endif
00099 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(12))
00100       case 12:
00101       Data->LIBINT_T_SS_EREP_SS(12)[0] = FjT[12] * scale;
00102 #endif
00103 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(11))
00104       case 11:
00105       Data->LIBINT_T_SS_EREP_SS(11)[0] = FjT[11] * scale;
00106 #endif
00107 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(10))
00108       case 10:
00109       Data->LIBINT_T_SS_EREP_SS(10)[0] = FjT[10] * scale;
00110 #endif
00111 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(9))
00112       case 9:
00113       Data->LIBINT_T_SS_EREP_SS(9)[0] = FjT[9] * scale;
00114 #endif
00115 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(8))
00116       case 8:
00117       Data->LIBINT_T_SS_EREP_SS(8)[0] = FjT[8] * scale;
00118 #endif
00119 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(7))
00120       case 7:
00121       Data->LIBINT_T_SS_EREP_SS(7)[0] = FjT[7] * scale;
00122 #endif
00123 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(6))
00124       case 6:
00125       Data->LIBINT_T_SS_EREP_SS(6)[0] = FjT[6] * scale;
00126 #endif
00127 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(5))
00128       case 5:
00129       Data->LIBINT_T_SS_EREP_SS(5)[0] = FjT[5] * scale;
00130 #endif
00131 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(4))
00132       case 4:
00133       Data->LIBINT_T_SS_EREP_SS(4)[0] = FjT[4] * scale;
00134 #endif
00135 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(3))
00136       case 3:
00137       Data->LIBINT_T_SS_EREP_SS(3)[0] = FjT[3] * scale;
00138 #endif
00139 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(2))
00140       case 2:
00141       Data->LIBINT_T_SS_EREP_SS(2)[0] = FjT[2] * scale;
00142 #endif
00143 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(1))
00144       case 1:
00145       Data->LIBINT_T_SS_EREP_SS(1)[0] = FjT[1] * scale;
00146 #endif
00147 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(0))
00148       case 0:
00149       Data->LIBINT_T_SS_EREP_SS(0)[0] = FjT[0] * scale;
00150 #endif
00151       break;
00152       default:
00153       throw std::logic_error("assign_FjT() -- max_am exceeded");
00154     }
00155   }
00156 
00157   inline void assign_ss_r12m1g12_ss(prim_data* Data, const int& jmax, const double* ss_r12m1g12_ss, const double& scale) {
00158     switch (jmax) {
00159 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(28))
00160       case 28:
00161       Data->LIBINT_T_SS_Km1G12_SS(28)[0] = ss_r12m1g12_ss[28] * scale;
00162 #endif
00163 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(27))
00164       case 27:
00165       Data->LIBINT_T_SS_Km1G12_SS(27)[0] = ss_r12m1g12_ss[27] * scale;
00166 #endif
00167 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(26))
00168       case 26:
00169       Data->LIBINT_T_SS_Km1G12_SS(26)[0] = ss_r12m1g12_ss[26] * scale;
00170 #endif
00171 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(25))
00172       case 25:
00173       Data->LIBINT_T_SS_Km1G12_SS(25)[0] = ss_r12m1g12_ss[25] * scale;
00174 #endif
00175 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(24))
00176       case 24:
00177       Data->LIBINT_T_SS_Km1G12_SS(24)[0] = ss_r12m1g12_ss[24] * scale;
00178 #endif
00179 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(23))
00180       case 23:
00181       Data->LIBINT_T_SS_Km1G12_SS(23)[0] = ss_r12m1g12_ss[23] * scale;
00182 #endif
00183 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(22))
00184       case 22:
00185       Data->LIBINT_T_SS_Km1G12_SS(22)[0] = ss_r12m1g12_ss[22] * scale;
00186 #endif
00187 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(21))
00188       case 21:
00189       Data->LIBINT_T_SS_Km1G12_SS(21)[0] = ss_r12m1g12_ss[21] * scale;
00190 #endif
00191 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(20))
00192       case 20:
00193       Data->LIBINT_T_SS_Km1G12_SS(20)[0] = ss_r12m1g12_ss[20] * scale;
00194 #endif
00195 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(19))
00196       case 19:
00197       Data->LIBINT_T_SS_Km1G12_SS(19)[0] = ss_r12m1g12_ss[19] * scale;
00198 #endif
00199 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(18))
00200       case 18:
00201       Data->LIBINT_T_SS_Km1G12_SS(18)[0] = ss_r12m1g12_ss[18] * scale;
00202 #endif
00203 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(17))
00204       case 17:
00205       Data->LIBINT_T_SS_Km1G12_SS(17)[0] = ss_r12m1g12_ss[17] * scale;
00206 #endif
00207 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(16))
00208       case 16:
00209       Data->LIBINT_T_SS_Km1G12_SS(16)[0] = ss_r12m1g12_ss[16] * scale;
00210 #endif
00211 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(15))
00212       case 15:
00213       Data->LIBINT_T_SS_Km1G12_SS(15)[0] = ss_r12m1g12_ss[15] * scale;
00214 #endif
00215 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(14))
00216       case 14:
00217       Data->LIBINT_T_SS_Km1G12_SS(14)[0] = ss_r12m1g12_ss[14] * scale;
00218 #endif
00219 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(13))
00220       case 13:
00221       Data->LIBINT_T_SS_Km1G12_SS(13)[0] = ss_r12m1g12_ss[13] * scale;
00222 #endif
00223 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(12))
00224       case 12:
00225       Data->LIBINT_T_SS_Km1G12_SS(12)[0] = ss_r12m1g12_ss[12] * scale;
00226 #endif
00227 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(11))
00228       case 11:
00229       Data->LIBINT_T_SS_Km1G12_SS(11)[0] = ss_r12m1g12_ss[11] * scale;
00230 #endif
00231 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(10))
00232       case 10:
00233       Data->LIBINT_T_SS_Km1G12_SS(10)[0] = ss_r12m1g12_ss[10] * scale;
00234 #endif
00235 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(9))
00236       case 9:
00237       Data->LIBINT_T_SS_Km1G12_SS(9)[0] = ss_r12m1g12_ss[9] * scale;
00238 #endif
00239 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(8))
00240       case 8:
00241       Data->LIBINT_T_SS_Km1G12_SS(8)[0] = ss_r12m1g12_ss[8] * scale;
00242 #endif
00243 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(7))
00244       case 7:
00245       Data->LIBINT_T_SS_Km1G12_SS(7)[0] = ss_r12m1g12_ss[7] * scale;
00246 #endif
00247 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(6))
00248       case 6:
00249       Data->LIBINT_T_SS_Km1G12_SS(6)[0] = ss_r12m1g12_ss[6] * scale;
00250 #endif
00251 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(5))
00252       case 5:
00253       Data->LIBINT_T_SS_Km1G12_SS(5)[0] = ss_r12m1g12_ss[5] * scale;
00254 #endif
00255 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(4))
00256       case 4:
00257       Data->LIBINT_T_SS_Km1G12_SS(4)[0] = ss_r12m1g12_ss[4] * scale;
00258 #endif
00259 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(3))
00260       case 3:
00261       Data->LIBINT_T_SS_Km1G12_SS(3)[0] = ss_r12m1g12_ss[3] * scale;
00262 #endif
00263 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(2))
00264       case 2:
00265       Data->LIBINT_T_SS_Km1G12_SS(2)[0] = ss_r12m1g12_ss[2] * scale;
00266 #endif
00267 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(1))
00268       case 1:
00269       Data->LIBINT_T_SS_Km1G12_SS(1)[0] = ss_r12m1g12_ss[1] * scale;
00270 #endif
00271 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(0))
00272       case 0:
00273       Data->LIBINT_T_SS_Km1G12_SS(0)[0] = ss_r12m1g12_ss[0] * scale;
00274 #endif
00275       break;
00276       default:
00277       throw std::logic_error("assign_ss_r12m1g12_ss() -- max_am exceeded");
00278     }
00279   }
00280 };
00281 
00282 #endif
00283
src/lib/chemistry/qc/libint2/libint2_utils.h
