1 /* 2 * Copyright (C) 2019- Qiming Sun <osirpt.sun@gmail.com> 3 * 4 * Function signature 5 */ 6 7 8 #include <cint.h> 9 10 #if !defined HAVE_DEFINED_CINTINTEGRALFUNCTION 11 #define HAVE_DEFINED_CINTINTEGRALFUNCTION 12 typedef void CINTOptimizerFunction(CINTOpt **opt, 13 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); 14 typedef CACHE_SIZE_T CINTIntegralFunction(double *out, FINT *dims, FINT *shls, 15 FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, 16 CINTOpt *opt, double *cache); 17 #endif 18 19 /* Plain ERI (ij|kl) */ 20 extern CINTOptimizerFunction int2e_optimizer; 21 extern CINTIntegralFunction int2e_cart; 22 extern CINTIntegralFunction int2e_sph; 23 extern CINTIntegralFunction int2e_spinor; 24 25 /* <i|OVLP |j> */ 26 extern CINTOptimizerFunction int1e_ovlp_optimizer; 27 extern CINTIntegralFunction int1e_ovlp_cart; 28 extern CINTIntegralFunction int1e_ovlp_sph; 29 extern CINTIntegralFunction int1e_ovlp_spinor; 30 31 /* <i|NUC |j> */ 32 extern CINTOptimizerFunction int1e_nuc_optimizer; 33 extern CINTIntegralFunction int1e_nuc_cart; 34 extern CINTIntegralFunction int1e_nuc_sph; 35 extern CINTIntegralFunction int1e_nuc_spinor; 36 37 /* <i|OVLP |P DOT P j> */ 38 extern CINTOptimizerFunction int1e_kin_optimizer; 39 extern CINTIntegralFunction int1e_kin_cart; 40 extern CINTIntegralFunction int1e_kin_sph; 41 extern CINTIntegralFunction int1e_kin_spinor; 42 43 /* <i|NABLA-RINV |CROSS P j> */ 44 extern CINTOptimizerFunction int1e_ia01p_optimizer; 45 extern CINTIntegralFunction int1e_ia01p_cart; 46 extern CINTIntegralFunction int1e_ia01p_sph; 47 extern CINTIntegralFunction int1e_ia01p_spinor; 48 49 /* <i|OVLP |R CROSS P j> */ 50 extern CINTOptimizerFunction int1e_giao_irjxp_optimizer; 51 extern CINTIntegralFunction int1e_giao_irjxp_cart; 52 extern CINTIntegralFunction int1e_giao_irjxp_sph; 53 extern CINTIntegralFunction int1e_giao_irjxp_spinor; 54 55 /* <i|OVLP |RC CROSS P j> */ 56 extern CINTOptimizerFunction int1e_cg_irxp_optimizer; 57 extern CINTIntegralFunction int1e_cg_irxp_cart; 58 extern CINTIntegralFunction int1e_cg_irxp_sph; 59 extern CINTIntegralFunction int1e_cg_irxp_spinor; 60 61 /* <i|NABLA-RINV |R j> */ 62 extern CINTOptimizerFunction int1e_giao_a11part_optimizer; 63 extern CINTIntegralFunction int1e_giao_a11part_cart; 64 extern CINTIntegralFunction int1e_giao_a11part_sph; 65 extern CINTIntegralFunction int1e_giao_a11part_spinor; 66 67 /* <i|NABLA-RINV |RC j> */ 68 extern CINTOptimizerFunction int1e_cg_a11part_optimizer; 69 extern CINTIntegralFunction int1e_cg_a11part_cart; 70 extern CINTIntegralFunction int1e_cg_a11part_sph; 71 extern CINTIntegralFunction int1e_cg_a11part_spinor; 72 73 /* <G i|NABLA-RINV CROSS P |j> */ 74 extern CINTOptimizerFunction int1e_a01gp_optimizer; 75 extern CINTIntegralFunction int1e_a01gp_cart; 76 extern CINTIntegralFunction int1e_a01gp_sph; 77 extern CINTIntegralFunction int1e_a01gp_spinor; 78 79 /* <G i|OVLP |P DOT P j> */ 80 extern CINTOptimizerFunction int1e_igkin_optimizer; 81 extern CINTIntegralFunction int1e_igkin_cart; 82 extern CINTIntegralFunction int1e_igkin_sph; 83 extern CINTIntegralFunction int1e_igkin_spinor; 84 85 /* <G i|OVLP |j> */ 86 extern CINTOptimizerFunction int1e_igovlp_optimizer; 87 extern CINTIntegralFunction int1e_igovlp_cart; 88 extern CINTIntegralFunction int1e_igovlp_sph; 89 extern CINTIntegralFunction int1e_igovlp_spinor; 90 91 /* <G i|NUC |j> */ 92 extern CINTOptimizerFunction int1e_ignuc_optimizer; 93 extern CINTIntegralFunction int1e_ignuc_cart; 94 extern CINTIntegralFunction int1e_ignuc_sph; 95 extern CINTIntegralFunction int1e_ignuc_spinor; 96 97 /* <P* i|NUC DOT P |j> */ 98 extern CINTOptimizerFunction int1e_pnucp_optimizer; 99 extern CINTIntegralFunction int1e_pnucp_cart; 100 extern CINTIntegralFunction int1e_pnucp_sph; 101 extern CINTIntegralFunction int1e_pnucp_spinor; 102 103 /* <i|ZC |j> */ 104 extern CINTOptimizerFunction int1e_z_optimizer; 105 extern CINTIntegralFunction int1e_z_cart; 106 extern CINTIntegralFunction int1e_z_sph; 107 extern CINTIntegralFunction int1e_z_spinor; 108 109 /* <i|ZC ZC |j> */ 110 extern CINTOptimizerFunction int1e_zz_optimizer; 111 extern CINTIntegralFunction int1e_zz_cart; 112 extern CINTIntegralFunction int1e_zz_sph; 113 extern CINTIntegralFunction int1e_zz_spinor; 114 115 /* <i|RC |j> */ 116 extern CINTOptimizerFunction int1e_r_optimizer; 117 extern CINTIntegralFunction int1e_r_cart; 118 extern CINTIntegralFunction int1e_r_sph; 119 extern CINTIntegralFunction int1e_r_spinor; 120 121 /* <i|RC DOT RC |j> */ 122 extern CINTOptimizerFunction int1e_r2_optimizer; 123 extern CINTIntegralFunction int1e_r2_cart; 124 extern CINTIntegralFunction int1e_r2_sph; 125 extern CINTIntegralFunction int1e_r2_spinor; 126 127 /* <i|RC RC |j> */ 128 extern CINTOptimizerFunction int1e_rr_optimizer; 129 extern CINTIntegralFunction int1e_rr_cart; 130 extern CINTIntegralFunction int1e_rr_sph; 131 extern CINTIntegralFunction int1e_rr_spinor; 132 133 /* <i|RC RC RC |j> */ 134 extern CINTOptimizerFunction int1e_rrr_optimizer; 135 extern CINTIntegralFunction int1e_rrr_cart; 136 extern CINTIntegralFunction int1e_rrr_sph; 137 extern CINTIntegralFunction int1e_rrr_spinor; 138 139 /* <i|RC RC RC RC |j> */ 140 extern CINTOptimizerFunction int1e_rrrr_optimizer; 141 extern CINTIntegralFunction int1e_rrrr_cart; 142 extern CINTIntegralFunction int1e_rrrr_sph; 143 extern CINTIntegralFunction int1e_rrrr_spinor; 144 145 /* <i|Z |j> */ 146 extern CINTOptimizerFunction int1e_z_origj_optimizer; 147 extern CINTIntegralFunction int1e_z_origj_cart; 148 extern CINTIntegralFunction int1e_z_origj_sph; 149 extern CINTIntegralFunction int1e_z_origj_spinor; 150 151 /* <i|Z Z |j> */ 152 extern CINTOptimizerFunction int1e_zz_origj_optimizer; 153 extern CINTIntegralFunction int1e_zz_origj_cart; 154 extern CINTIntegralFunction int1e_zz_origj_sph; 155 extern CINTIntegralFunction int1e_zz_origj_spinor; 156 157 /* <i|R |j> */ 158 extern CINTOptimizerFunction int1e_r_origj_optimizer; 159 extern CINTIntegralFunction int1e_r_origj_cart; 160 extern CINTIntegralFunction int1e_r_origj_sph; 161 extern CINTIntegralFunction int1e_r_origj_spinor; 162 163 /* <i|R R |j> */ 164 extern CINTOptimizerFunction int1e_rr_origj_optimizer; 165 extern CINTIntegralFunction int1e_rr_origj_cart; 166 extern CINTIntegralFunction int1e_rr_origj_sph; 167 extern CINTIntegralFunction int1e_rr_origj_spinor; 168 169 /* <i|R DOT R |j> */ 170 extern CINTOptimizerFunction int1e_r2_origj_optimizer; 171 extern CINTIntegralFunction int1e_r2_origj_cart; 172 extern CINTIntegralFunction int1e_r2_origj_sph; 173 extern CINTIntegralFunction int1e_r2_origj_spinor; 174 175 /* <i|OVLP |R DOT R R DOT R j> */ 176 extern CINTOptimizerFunction int1e_r4_origj_optimizer; 177 extern CINTIntegralFunction int1e_r4_origj_cart; 178 extern CINTIntegralFunction int1e_r4_origj_sph; 179 extern CINTIntegralFunction int1e_r4_origj_spinor; 180 181 /* <P DOT P i|OVLP |P DOT P j> */ 182 extern CINTOptimizerFunction int1e_p4_optimizer; 183 extern CINTIntegralFunction int1e_p4_cart; 184 extern CINTIntegralFunction int1e_p4_sph; 185 extern CINTIntegralFunction int1e_p4_spinor; 186 187 /* <P* i|RINV DOT P |j> */ 188 extern CINTOptimizerFunction int1e_prinvp_optimizer; 189 extern CINTIntegralFunction int1e_prinvp_cart; 190 extern CINTIntegralFunction int1e_prinvp_sph; 191 extern CINTIntegralFunction int1e_prinvp_spinor; 192 193 /* <P* i|RINV CROSS P |j> */ 194 extern CINTOptimizerFunction int1e_prinvxp_optimizer; 195 extern CINTIntegralFunction int1e_prinvxp_cart; 196 extern CINTIntegralFunction int1e_prinvxp_sph; 197 extern CINTIntegralFunction int1e_prinvxp_spinor; 198 199 /* <P* i|NUC CROSS P |j> */ 200 extern CINTOptimizerFunction int1e_pnucxp_optimizer; 201 extern CINTIntegralFunction int1e_pnucxp_cart; 202 extern CINTIntegralFunction int1e_pnucxp_sph; 203 extern CINTIntegralFunction int1e_pnucxp_spinor; 204 205 /* <i|RC NABLA |j> */ 206 extern CINTOptimizerFunction int1e_irp_optimizer; 207 extern CINTIntegralFunction int1e_irp_cart; 208 extern CINTIntegralFunction int1e_irp_sph; 209 extern CINTIntegralFunction int1e_irp_spinor; 210 211 /* <i|RC RC NABLA |j> */ 212 extern CINTOptimizerFunction int1e_irrp_optimizer; 213 extern CINTIntegralFunction int1e_irrp_cart; 214 extern CINTIntegralFunction int1e_irrp_sph; 215 extern CINTIntegralFunction int1e_irrp_spinor; 216 217 /* <i|RC NABLA RC |j> */ 218 extern CINTOptimizerFunction int1e_irpr_optimizer; 219 extern CINTIntegralFunction int1e_irpr_cart; 220 extern CINTIntegralFunction int1e_irpr_sph; 221 extern CINTIntegralFunction int1e_irpr_spinor; 222 223 /* <i|G G |j> */ 224 extern CINTOptimizerFunction int1e_ggovlp_optimizer; 225 extern CINTIntegralFunction int1e_ggovlp_cart; 226 extern CINTIntegralFunction int1e_ggovlp_sph; 227 extern CINTIntegralFunction int1e_ggovlp_spinor; 228 229 /* <i|G G P DOT P |j> */ 230 extern CINTOptimizerFunction int1e_ggkin_optimizer; 231 extern CINTIntegralFunction int1e_ggkin_cart; 232 extern CINTIntegralFunction int1e_ggkin_sph; 233 extern CINTIntegralFunction int1e_ggkin_spinor; 234 235 /* <i|G G NUC |j> */ 236 extern CINTOptimizerFunction int1e_ggnuc_optimizer; 237 extern CINTIntegralFunction int1e_ggnuc_cart; 238 extern CINTIntegralFunction int1e_ggnuc_sph; 239 extern CINTIntegralFunction int1e_ggnuc_spinor; 240 241 /* <i|G R CROSS P |j> */ 242 extern CINTOptimizerFunction int1e_grjxp_optimizer; 243 extern CINTIntegralFunction int1e_grjxp_cart; 244 extern CINTIntegralFunction int1e_grjxp_sph; 245 extern CINTIntegralFunction int1e_grjxp_spinor; 246 247 /* <i|RINV |j> */ 248 extern CINTOptimizerFunction int1e_rinv_optimizer; 249 extern CINTIntegralFunction int1e_rinv_cart; 250 extern CINTIntegralFunction int1e_rinv_sph; 251 extern CINTIntegralFunction int1e_rinv_spinor; 252 253 /* <i|NABLA-RINV |j> */ 254 extern CINTOptimizerFunction int1e_drinv_optimizer; 255 extern CINTIntegralFunction int1e_drinv_cart; 256 extern CINTIntegralFunction int1e_drinv_sph; 257 extern CINTIntegralFunction int1e_drinv_spinor; 258 259 /* (G i j|R12 |k l) */ 260 extern CINTOptimizerFunction int2e_ig1_optimizer; 261 extern CINTIntegralFunction int2e_ig1_cart; 262 extern CINTIntegralFunction int2e_ig1_sph; 263 extern CINTIntegralFunction int2e_ig1_spinor; 264 265 /* (G G i j|R12 |k l) */ 266 extern CINTOptimizerFunction int2e_gg1_optimizer; 267 extern CINTIntegralFunction int2e_gg1_cart; 268 extern CINTIntegralFunction int2e_gg1_sph; 269 extern CINTIntegralFunction int2e_gg1_spinor; 270 271 /* (G i j|R12 |G k l) */ 272 extern CINTOptimizerFunction int2e_g1g2_optimizer; 273 extern CINTIntegralFunction int2e_g1g2_cart; 274 extern CINTIntegralFunction int2e_g1g2_sph; 275 extern CINTIntegralFunction int2e_g1g2_spinor; 276 277 /* (P* i CROSS P j|R12 |k l) */ 278 extern CINTOptimizerFunction int2e_p1vxp1_optimizer; 279 extern CINTIntegralFunction int2e_p1vxp1_cart; 280 extern CINTIntegralFunction int2e_p1vxp1_sph; 281 extern CINTIntegralFunction int2e_p1vxp1_spinor; 282 283 /* (i RC j|NABLA-R12 |k l) */ 284 extern CINTOptimizerFunction int2e_ip1v_rc1_optimizer; 285 extern CINTIntegralFunction int2e_ip1v_rc1_cart; 286 extern CINTIntegralFunction int2e_ip1v_rc1_sph; 287 extern CINTIntegralFunction int2e_ip1v_rc1_spinor; 288 289 /* (i R j|NABLA-R12 |k l) */ 290 extern CINTOptimizerFunction int2e_ip1v_r1_optimizer; 291 extern CINTIntegralFunction int2e_ip1v_r1_cart; 292 extern CINTIntegralFunction int2e_ip1v_r1_sph; 293 extern CINTIntegralFunction int2e_ip1v_r1_spinor; 294 295 /* (G i j|NABLA-R12 CROSS P |k l) */ 296 extern CINTOptimizerFunction int2e_ipvg1_xp1_optimizer; 297 extern CINTIntegralFunction int2e_ipvg1_xp1_cart; 298 extern CINTIntegralFunction int2e_ipvg1_xp1_sph; 299 extern CINTIntegralFunction int2e_ipvg1_xp1_spinor; 300 301 /* (i j|NABLA-R12 CROSS P |G k l) */ 302 extern CINTOptimizerFunction int2e_ipvg2_xp1_optimizer; 303 extern CINTIntegralFunction int2e_ipvg2_xp1_cart; 304 extern CINTIntegralFunction int2e_ipvg2_xp1_sph; 305 extern CINTIntegralFunction int2e_ipvg2_xp1_spinor; 306 307 /* <i|NUC |RC CROSS P j> */ 308 extern CINTOptimizerFunction int1e_inuc_rcxp_optimizer; 309 extern CINTIntegralFunction int1e_inuc_rcxp_cart; 310 extern CINTIntegralFunction int1e_inuc_rcxp_sph; 311 extern CINTIntegralFunction int1e_inuc_rcxp_spinor; 312 313 /* <i|NUC |R CROSS P j> */ 314 extern CINTOptimizerFunction int1e_inuc_rxp_optimizer; 315 extern CINTIntegralFunction int1e_inuc_rxp_cart; 316 extern CINTIntegralFunction int1e_inuc_rxp_sph; 317 extern CINTIntegralFunction int1e_inuc_rxp_spinor; 318 319 /* <i|OVLP |SIGMA j> */ 320 extern CINTOptimizerFunction int1e_sigma_optimizer; 321 extern CINTIntegralFunction int1e_sigma_cart; 322 extern CINTIntegralFunction int1e_sigma_sph; 323 extern CINTIntegralFunction int1e_sigma_spinor; 324 325 /* <SIGMA DOT P i|OVLP |SIGMA SIGMA DOT P j> */ 326 extern CINTOptimizerFunction int1e_spsigmasp_optimizer; 327 extern CINTIntegralFunction int1e_spsigmasp_cart; 328 extern CINTIntegralFunction int1e_spsigmasp_sph; 329 extern CINTIntegralFunction int1e_spsigmasp_spinor; 330 331 /* <SIGMA DOT R i|OVLP |SIGMA DOT R j> */ 332 extern CINTOptimizerFunction int1e_srsr_optimizer; 333 extern CINTIntegralFunction int1e_srsr_cart; 334 extern CINTIntegralFunction int1e_srsr_sph; 335 extern CINTIntegralFunction int1e_srsr_spinor; 336 337 /* <SIGMA DOT R i|OVLP |j> */ 338 extern CINTOptimizerFunction int1e_sr_optimizer; 339 extern CINTIntegralFunction int1e_sr_cart; 340 extern CINTIntegralFunction int1e_sr_sph; 341 extern CINTIntegralFunction int1e_sr_spinor; 342 343 /* <SIGMA DOT R i|OVLP |SIGMA DOT P j> */ 344 extern CINTOptimizerFunction int1e_srsp_optimizer; 345 extern CINTIntegralFunction int1e_srsp_cart; 346 extern CINTIntegralFunction int1e_srsp_sph; 347 extern CINTIntegralFunction int1e_srsp_spinor; 348 349 /* <SIGMA DOT P i|OVLP |SIGMA DOT P j> */ 350 extern CINTOptimizerFunction int1e_spsp_optimizer; 351 extern CINTIntegralFunction int1e_spsp_cart; 352 extern CINTIntegralFunction int1e_spsp_sph; 353 extern CINTIntegralFunction int1e_spsp_spinor; 354 355 /* <SIGMA DOT P i|OVLP |j> */ 356 extern CINTOptimizerFunction int1e_sp_optimizer; 357 extern CINTIntegralFunction int1e_sp_cart; 358 extern CINTIntegralFunction int1e_sp_sph; 359 extern CINTIntegralFunction int1e_sp_spinor; 360 361 /* <SIGMA DOT P i|NUC |SIGMA DOT P j> */ 362 extern CINTOptimizerFunction int1e_spnucsp_optimizer; 363 extern CINTIntegralFunction int1e_spnucsp_cart; 364 extern CINTIntegralFunction int1e_spnucsp_sph; 365 extern CINTIntegralFunction int1e_spnucsp_spinor; 366 367 /* <SIGMA DOT P i|RINV |SIGMA DOT P j> */ 368 extern CINTOptimizerFunction int1e_sprinvsp_optimizer; 369 extern CINTIntegralFunction int1e_sprinvsp_cart; 370 extern CINTIntegralFunction int1e_sprinvsp_sph; 371 extern CINTIntegralFunction int1e_sprinvsp_spinor; 372 373 /* <SIGMA DOT R i|NUC |SIGMA DOT R j> */ 374 extern CINTOptimizerFunction int1e_srnucsr_optimizer; 375 extern CINTIntegralFunction int1e_srnucsr_cart; 376 extern CINTIntegralFunction int1e_srnucsr_sph; 377 extern CINTIntegralFunction int1e_srnucsr_spinor; 378 379 /* <SIGMA DOT P i|RC |SIGMA DOT P j> */ 380 extern CINTOptimizerFunction int1e_sprsp_optimizer; 381 extern CINTIntegralFunction int1e_sprsp_cart; 382 extern CINTIntegralFunction int1e_sprsp_sph; 383 extern CINTIntegralFunction int1e_sprsp_spinor; 384 385 /* <G i|OVLP |j> */ 386 extern CINTOptimizerFunction int1e_govlp_optimizer; 387 extern CINTIntegralFunction int1e_govlp_cart; 388 extern CINTIntegralFunction int1e_govlp_sph; 389 extern CINTIntegralFunction int1e_govlp_spinor; 390 391 /* <G i|NUC |j> */ 392 extern CINTOptimizerFunction int1e_gnuc_optimizer; 393 extern CINTIntegralFunction int1e_gnuc_cart; 394 extern CINTIntegralFunction int1e_gnuc_sph; 395 extern CINTIntegralFunction int1e_gnuc_spinor; 396 397 /* <SIGMA CROSS RC i|SIGMA CROSS NABLA-RINV |j> */ 398 extern CINTOptimizerFunction int1e_cg_sa10sa01_optimizer; 399 extern CINTIntegralFunction int1e_cg_sa10sa01_cart; 400 extern CINTIntegralFunction int1e_cg_sa10sa01_sph; 401 extern CINTIntegralFunction int1e_cg_sa10sa01_spinor; 402 403 /* <RC CROSS SIGMA i|OVLP |SIGMA DOT P j> */ 404 extern CINTOptimizerFunction int1e_cg_sa10sp_optimizer; 405 extern CINTIntegralFunction int1e_cg_sa10sp_cart; 406 extern CINTIntegralFunction int1e_cg_sa10sp_sph; 407 extern CINTIntegralFunction int1e_cg_sa10sp_spinor; 408 409 /* <RC CROSS SIGMA i|NUC |SIGMA DOT P j> */ 410 extern CINTOptimizerFunction int1e_cg_sa10nucsp_optimizer; 411 extern CINTIntegralFunction int1e_cg_sa10nucsp_cart; 412 extern CINTIntegralFunction int1e_cg_sa10nucsp_sph; 413 extern CINTIntegralFunction int1e_cg_sa10nucsp_spinor; 414 415 /* <SIGMA CROSS R i|SIGMA CROSS NABLA-RINV |j> */ 416 extern CINTOptimizerFunction int1e_giao_sa10sa01_optimizer; 417 extern CINTIntegralFunction int1e_giao_sa10sa01_cart; 418 extern CINTIntegralFunction int1e_giao_sa10sa01_sph; 419 extern CINTIntegralFunction int1e_giao_sa10sa01_spinor; 420 421 /* <R CROSS SIGMA i|OVLP |SIGMA DOT P j> */ 422 extern CINTOptimizerFunction int1e_giao_sa10sp_optimizer; 423 extern CINTIntegralFunction int1e_giao_sa10sp_cart; 424 extern CINTIntegralFunction int1e_giao_sa10sp_sph; 425 extern CINTIntegralFunction int1e_giao_sa10sp_spinor; 426 427 /* <R CROSS SIGMA i|NUC |SIGMA DOT P j> */ 428 extern CINTOptimizerFunction int1e_giao_sa10nucsp_optimizer; 429 extern CINTIntegralFunction int1e_giao_sa10nucsp_cart; 430 extern CINTIntegralFunction int1e_giao_sa10nucsp_sph; 431 extern CINTIntegralFunction int1e_giao_sa10nucsp_spinor; 432 433 /* <i|NABLA-RINV CROSS SIGMA |SIGMA DOT P j> */ 434 extern CINTOptimizerFunction int1e_sa01sp_optimizer; 435 extern CINTIntegralFunction int1e_sa01sp_cart; 436 extern CINTIntegralFunction int1e_sa01sp_sph; 437 extern CINTIntegralFunction int1e_sa01sp_spinor; 438 439 /* <G SIGMA DOT P i|OVLP |SIGMA DOT P j> */ 440 extern CINTOptimizerFunction int1e_spgsp_optimizer; 441 extern CINTIntegralFunction int1e_spgsp_cart; 442 extern CINTIntegralFunction int1e_spgsp_sph; 443 extern CINTIntegralFunction int1e_spgsp_spinor; 444 445 /* <G SIGMA DOT P i|NUC |SIGMA DOT P j> */ 446 extern CINTOptimizerFunction int1e_spgnucsp_optimizer; 447 extern CINTIntegralFunction int1e_spgnucsp_cart; 448 extern CINTIntegralFunction int1e_spgnucsp_sph; 449 extern CINTIntegralFunction int1e_spgnucsp_spinor; 450 451 /* <G SIGMA DOT P i|NABLA-RINV CROSS SIGMA |j> */ 452 extern CINTOptimizerFunction int1e_spgsa01_optimizer; 453 extern CINTIntegralFunction int1e_spgsa01_cart; 454 extern CINTIntegralFunction int1e_spgsa01_sph; 455 extern CINTIntegralFunction int1e_spgsa01_spinor; 456 457 /* (SIGMA DOT P i SIGMA DOT P j|R12 |k l) */ 458 extern CINTOptimizerFunction int2e_spsp1_optimizer; 459 extern CINTIntegralFunction int2e_spsp1_cart; 460 extern CINTIntegralFunction int2e_spsp1_sph; 461 extern CINTIntegralFunction int2e_spsp1_spinor; 462 463 /* (SIGMA DOT P i SIGMA DOT P j|R12 |SIGMA DOT P k SIGMA DOT P l) */ 464 extern CINTOptimizerFunction int2e_spsp1spsp2_optimizer; 465 extern CINTIntegralFunction int2e_spsp1spsp2_cart; 466 extern CINTIntegralFunction int2e_spsp1spsp2_sph; 467 extern CINTIntegralFunction int2e_spsp1spsp2_spinor; 468 469 /* (SIGMA DOT R i SIGMA DOT R j|R12 |k l) */ 470 extern CINTOptimizerFunction int2e_srsr1_optimizer; 471 extern CINTIntegralFunction int2e_srsr1_cart; 472 extern CINTIntegralFunction int2e_srsr1_sph; 473 extern CINTIntegralFunction int2e_srsr1_spinor; 474 475 /* (SIGMA DOT R i SIGMA DOT R j|R12 |SIGMA DOT R k SIGMA DOT R l) */ 476 extern CINTOptimizerFunction int2e_srsr1srsr2_optimizer; 477 extern CINTIntegralFunction int2e_srsr1srsr2_cart; 478 extern CINTIntegralFunction int2e_srsr1srsr2_sph; 479 extern CINTIntegralFunction int2e_srsr1srsr2_spinor; 480 481 /* (RC CROSS SIGMA i SIGMA DOT P j|R12 |k l) */ 482 extern CINTOptimizerFunction int2e_cg_sa10sp1_optimizer; 483 extern CINTIntegralFunction int2e_cg_sa10sp1_cart; 484 extern CINTIntegralFunction int2e_cg_sa10sp1_sph; 485 extern CINTIntegralFunction int2e_cg_sa10sp1_spinor; 486 487 /* (RC CROSS SIGMA i SIGMA DOT P j|R12 |SIGMA DOT P k SIGMA DOT P l) */ 488 extern CINTOptimizerFunction int2e_cg_sa10sp1spsp2_optimizer; 489 extern CINTIntegralFunction int2e_cg_sa10sp1spsp2_cart; 490 extern CINTIntegralFunction int2e_cg_sa10sp1spsp2_sph; 491 extern CINTIntegralFunction int2e_cg_sa10sp1spsp2_spinor; 492 493 /* (R CROSS SIGMA i SIGMA DOT P j|R12 |k l) */ 494 extern CINTOptimizerFunction int2e_giao_sa10sp1_optimizer; 495 extern CINTIntegralFunction int2e_giao_sa10sp1_cart; 496 extern CINTIntegralFunction int2e_giao_sa10sp1_sph; 497 extern CINTIntegralFunction int2e_giao_sa10sp1_spinor; 498 499 /* (R CROSS SIGMA i SIGMA DOT P j|R12 |SIGMA DOT P k SIGMA DOT P l) */ 500 extern CINTOptimizerFunction int2e_giao_sa10sp1spsp2_optimizer; 501 extern CINTIntegralFunction int2e_giao_sa10sp1spsp2_cart; 502 extern CINTIntegralFunction int2e_giao_sa10sp1spsp2_sph; 503 extern CINTIntegralFunction int2e_giao_sa10sp1spsp2_spinor; 504 505 /* (G i j|R12 |k l) */ 506 extern CINTOptimizerFunction int2e_g1_optimizer; 507 extern CINTIntegralFunction int2e_g1_cart; 508 extern CINTIntegralFunction int2e_g1_sph; 509 extern CINTIntegralFunction int2e_g1_spinor; 510 511 /* (G SIGMA DOT P i SIGMA DOT P j|R12 |k l) */ 512 extern CINTOptimizerFunction int2e_spgsp1_optimizer; 513 extern CINTIntegralFunction int2e_spgsp1_cart; 514 extern CINTIntegralFunction int2e_spgsp1_sph; 515 extern CINTIntegralFunction int2e_spgsp1_spinor; 516 517 /* (G i j|R12 |SIGMA DOT P k SIGMA DOT P l) */ 518 extern CINTOptimizerFunction int2e_g1spsp2_optimizer; 519 extern CINTIntegralFunction int2e_g1spsp2_cart; 520 extern CINTIntegralFunction int2e_g1spsp2_sph; 521 extern CINTIntegralFunction int2e_g1spsp2_spinor; 522 523 /* (G SIGMA DOT P i SIGMA DOT P j|R12 |SIGMA DOT P k SIGMA DOT P l) */ 524 extern CINTOptimizerFunction int2e_spgsp1spsp2_optimizer; 525 extern CINTIntegralFunction int2e_spgsp1spsp2_cart; 526 extern CINTIntegralFunction int2e_spgsp1spsp2_sph; 527 extern CINTIntegralFunction int2e_spgsp1spsp2_spinor; 528 529 /* (P* i DOT P j|R12 |k l) */ 530 extern CINTOptimizerFunction int2e_pp1_optimizer; 531 extern CINTIntegralFunction int2e_pp1_cart; 532 extern CINTIntegralFunction int2e_pp1_sph; 533 extern CINTIntegralFunction int2e_pp1_spinor; 534 535 /* (i j|R12 |P* k DOT P l) */ 536 extern CINTOptimizerFunction int2e_pp2_optimizer; 537 extern CINTIntegralFunction int2e_pp2_cart; 538 extern CINTIntegralFunction int2e_pp2_sph; 539 extern CINTIntegralFunction int2e_pp2_spinor; 540 541 /* (P* i DOT P j|R12 |P* k DOT P l) */ 542 extern CINTOptimizerFunction int2e_pp1pp2_optimizer; 543 extern CINTIntegralFunction int2e_pp1pp2_cart; 544 extern CINTIntegralFunction int2e_pp1pp2_sph; 545 extern CINTIntegralFunction int2e_pp1pp2_spinor; 546 547 /* <SIGMA DOT P i|OVLP |SIGMA DOT P SIGMA DOT P j> */ 548 extern CINTOptimizerFunction int1e_spspsp_optimizer; 549 extern CINTIntegralFunction int1e_spspsp_cart; 550 extern CINTIntegralFunction int1e_spspsp_sph; 551 extern CINTIntegralFunction int1e_spspsp_spinor; 552 553 /* <SIGMA DOT P i|NUC |j> */ 554 extern CINTOptimizerFunction int1e_spnuc_optimizer; 555 extern CINTIntegralFunction int1e_spnuc_cart; 556 extern CINTIntegralFunction int1e_spnuc_sph; 557 extern CINTIntegralFunction int1e_spnuc_spinor; 558 559 /* (SIGMA DOT P i j|R12 |k l) */ 560 extern CINTOptimizerFunction int2e_spv1_optimizer; 561 extern CINTIntegralFunction int2e_spv1_cart; 562 extern CINTIntegralFunction int2e_spv1_sph; 563 extern CINTIntegralFunction int2e_spv1_spinor; 564 565 /* (i SIGMA DOT P j|R12 |k l) */ 566 extern CINTOptimizerFunction int2e_vsp1_optimizer; 567 extern CINTIntegralFunction int2e_vsp1_cart; 568 extern CINTIntegralFunction int2e_vsp1_sph; 569 extern CINTIntegralFunction int2e_vsp1_spinor; 570 571 /* (i j|R12 |SIGMA DOT P k SIGMA DOT P l) */ 572 extern CINTOptimizerFunction int2e_spsp2_optimizer; 573 extern CINTIntegralFunction int2e_spsp2_cart; 574 extern CINTIntegralFunction int2e_spsp2_sph; 575 extern CINTIntegralFunction int2e_spsp2_spinor; 576 577 /* (SIGMA DOT P i j|R12 |SIGMA DOT P k l) */ 578 extern CINTOptimizerFunction int2e_spv1spv2_optimizer; 579 extern CINTIntegralFunction int2e_spv1spv2_cart; 580 extern CINTIntegralFunction int2e_spv1spv2_sph; 581 extern CINTIntegralFunction int2e_spv1spv2_spinor; 582 583 /* (i SIGMA DOT P j|R12 |SIGMA DOT P k l) */ 584 extern CINTOptimizerFunction int2e_vsp1spv2_optimizer; 585 extern CINTIntegralFunction int2e_vsp1spv2_cart; 586 extern CINTIntegralFunction int2e_vsp1spv2_sph; 587 extern CINTIntegralFunction int2e_vsp1spv2_spinor; 588 589 /* (SIGMA DOT P i j|R12 |k SIGMA DOT P l) */ 590 extern CINTOptimizerFunction int2e_spv1vsp2_optimizer; 591 extern CINTIntegralFunction int2e_spv1vsp2_cart; 592 extern CINTIntegralFunction int2e_spv1vsp2_sph; 593 extern CINTIntegralFunction int2e_spv1vsp2_spinor; 594 595 /* (i SIGMA DOT P j|R12 |k SIGMA DOT P l) */ 596 extern CINTOptimizerFunction int2e_vsp1vsp2_optimizer; 597 extern CINTIntegralFunction int2e_vsp1vsp2_cart; 598 extern CINTIntegralFunction int2e_vsp1vsp2_sph; 599 extern CINTIntegralFunction int2e_vsp1vsp2_spinor; 600 601 /* (SIGMA DOT P i j|R12 |SIGMA DOT P k SIGMA DOT P l) */ 602 extern CINTOptimizerFunction int2e_spv1spsp2_optimizer; 603 extern CINTIntegralFunction int2e_spv1spsp2_cart; 604 extern CINTIntegralFunction int2e_spv1spsp2_sph; 605 extern CINTIntegralFunction int2e_spv1spsp2_spinor; 606 607 /* (i SIGMA DOT P j|R12 |SIGMA DOT P k SIGMA DOT P l) */ 608 extern CINTOptimizerFunction int2e_vsp1spsp2_optimizer; 609 extern CINTIntegralFunction int2e_vsp1spsp2_cart; 610 extern CINTIntegralFunction int2e_vsp1spsp2_sph; 611 extern CINTIntegralFunction int2e_vsp1spsp2_spinor; 612 613 /* <NABLA i|OVLP |j> */ 614 extern CINTOptimizerFunction int1e_ipovlp_optimizer; 615 extern CINTIntegralFunction int1e_ipovlp_cart; 616 extern CINTIntegralFunction int1e_ipovlp_sph; 617 extern CINTIntegralFunction int1e_ipovlp_spinor; 618 619 /* <i|OVLP |NABLA j> */ 620 extern CINTOptimizerFunction int1e_ovlpip_optimizer; 621 extern CINTIntegralFunction int1e_ovlpip_cart; 622 extern CINTIntegralFunction int1e_ovlpip_sph; 623 extern CINTIntegralFunction int1e_ovlpip_spinor; 624 625 /* <NABLA i|OVLP |P DOT P j> */ 626 extern CINTOptimizerFunction int1e_ipkin_optimizer; 627 extern CINTIntegralFunction int1e_ipkin_cart; 628 extern CINTIntegralFunction int1e_ipkin_sph; 629 extern CINTIntegralFunction int1e_ipkin_spinor; 630 631 /* <i|OVLP |P DOT P NABLA j> */ 632 extern CINTOptimizerFunction int1e_kinip_optimizer; 633 extern CINTIntegralFunction int1e_kinip_cart; 634 extern CINTIntegralFunction int1e_kinip_sph; 635 extern CINTIntegralFunction int1e_kinip_spinor; 636 637 /* <NABLA i|NUC |j> */ 638 extern CINTOptimizerFunction int1e_ipnuc_optimizer; 639 extern CINTIntegralFunction int1e_ipnuc_cart; 640 extern CINTIntegralFunction int1e_ipnuc_sph; 641 extern CINTIntegralFunction int1e_ipnuc_spinor; 642 643 /* <NABLA i|RINV |j> */ 644 extern CINTOptimizerFunction int1e_iprinv_optimizer; 645 extern CINTIntegralFunction int1e_iprinv_cart; 646 extern CINTIntegralFunction int1e_iprinv_sph; 647 extern CINTIntegralFunction int1e_iprinv_spinor; 648 649 /* <NABLA SIGMA DOT P i|NUC |SIGMA DOT P j> */ 650 extern CINTOptimizerFunction int1e_ipspnucsp_optimizer; 651 extern CINTIntegralFunction int1e_ipspnucsp_cart; 652 extern CINTIntegralFunction int1e_ipspnucsp_sph; 653 extern CINTIntegralFunction int1e_ipspnucsp_spinor; 654 655 /* <NABLA SIGMA DOT P i|RINV |SIGMA DOT P j> */ 656 extern CINTOptimizerFunction int1e_ipsprinvsp_optimizer; 657 extern CINTIntegralFunction int1e_ipsprinvsp_cart; 658 extern CINTIntegralFunction int1e_ipsprinvsp_sph; 659 extern CINTIntegralFunction int1e_ipsprinvsp_spinor; 660 661 /* <P* NABLA i|NUC DOT P |j> */ 662 extern CINTOptimizerFunction int1e_ippnucp_optimizer; 663 extern CINTIntegralFunction int1e_ippnucp_cart; 664 extern CINTIntegralFunction int1e_ippnucp_sph; 665 extern CINTIntegralFunction int1e_ippnucp_spinor; 666 667 /* <P* NABLA i|RINV DOT P |j> */ 668 extern CINTOptimizerFunction int1e_ipprinvp_optimizer; 669 extern CINTIntegralFunction int1e_ipprinvp_cart; 670 extern CINTIntegralFunction int1e_ipprinvp_sph; 671 extern CINTIntegralFunction int1e_ipprinvp_spinor; 672 673 /* (NABLA i j|R12 |k l) */ 674 extern CINTOptimizerFunction int2e_ip1_optimizer; 675 extern CINTIntegralFunction int2e_ip1_cart; 676 extern CINTIntegralFunction int2e_ip1_sph; 677 extern CINTIntegralFunction int2e_ip1_spinor; 678 679 /* (i j|R12 |NABLA k l) */ 680 extern CINTOptimizerFunction int2e_ip2_optimizer; 681 extern CINTIntegralFunction int2e_ip2_cart; 682 extern CINTIntegralFunction int2e_ip2_sph; 683 extern CINTIntegralFunction int2e_ip2_spinor; 684 685 /* (NABLA SIGMA DOT P i SIGMA DOT P j|R12 |k l) */ 686 extern CINTOptimizerFunction int2e_ipspsp1_optimizer; 687 extern CINTIntegralFunction int2e_ipspsp1_cart; 688 extern CINTIntegralFunction int2e_ipspsp1_sph; 689 extern CINTIntegralFunction int2e_ipspsp1_spinor; 690 691 /* (NABLA i j|R12 |SIGMA DOT P k SIGMA DOT P l) */ 692 extern CINTOptimizerFunction int2e_ip1spsp2_optimizer; 693 extern CINTIntegralFunction int2e_ip1spsp2_cart; 694 extern CINTIntegralFunction int2e_ip1spsp2_sph; 695 extern CINTIntegralFunction int2e_ip1spsp2_spinor; 696 697 /* (NABLA SIGMA DOT P i SIGMA DOT P j|R12 |SIGMA DOT P k SIGMA DOT P l) */ 698 extern CINTOptimizerFunction int2e_ipspsp1spsp2_optimizer; 699 extern CINTIntegralFunction int2e_ipspsp1spsp2_cart; 700 extern CINTIntegralFunction int2e_ipspsp1spsp2_sph; 701 extern CINTIntegralFunction int2e_ipspsp1spsp2_spinor; 702 703 /* (NABLA SIGMA DOT R i SIGMA DOT R j|R12 |k l) */ 704 extern CINTOptimizerFunction int2e_ipsrsr1_optimizer; 705 extern CINTIntegralFunction int2e_ipsrsr1_cart; 706 extern CINTIntegralFunction int2e_ipsrsr1_sph; 707 extern CINTIntegralFunction int2e_ipsrsr1_spinor; 708 709 /* (NABLA i j|R12 |SIGMA DOT R k SIGMA DOT R l) */ 710 extern CINTOptimizerFunction int2e_ip1srsr2_optimizer; 711 extern CINTIntegralFunction int2e_ip1srsr2_cart; 712 extern CINTIntegralFunction int2e_ip1srsr2_sph; 713 extern CINTIntegralFunction int2e_ip1srsr2_spinor; 714 715 /* (NABLA SIGMA DOT R i SIGMA DOT R j|R12 |SIGMA DOT R k SIGMA DOT R l) */ 716 extern CINTOptimizerFunction int2e_ipsrsr1srsr2_optimizer; 717 extern CINTIntegralFunction int2e_ipsrsr1srsr2_cart; 718 extern CINTIntegralFunction int2e_ipsrsr1srsr2_sph; 719 extern CINTIntegralFunction int2e_ipsrsr1srsr2_spinor; 720 721 /* (i SIGMA DOT P j|GAUNT |k SIGMA DOT P l) */ 722 extern CINTOptimizerFunction int2e_ssp1ssp2_optimizer; 723 extern CINTIntegralFunction int2e_ssp1ssp2_cart; 724 extern CINTIntegralFunction int2e_ssp1ssp2_sph; 725 extern CINTIntegralFunction int2e_ssp1ssp2_spinor; 726 727 /* (i SIGMA DOT P j|GAUNT |SIGMA DOT P k l) */ 728 extern CINTOptimizerFunction int2e_ssp1sps2_optimizer; 729 extern CINTIntegralFunction int2e_ssp1sps2_cart; 730 extern CINTIntegralFunction int2e_ssp1sps2_sph; 731 extern CINTIntegralFunction int2e_ssp1sps2_spinor; 732 733 /* (SIGMA DOT P i j|GAUNT |k SIGMA DOT P l) */ 734 extern CINTOptimizerFunction int2e_sps1ssp2_optimizer; 735 extern CINTIntegralFunction int2e_sps1ssp2_cart; 736 extern CINTIntegralFunction int2e_sps1ssp2_sph; 737 extern CINTIntegralFunction int2e_sps1ssp2_spinor; 738 739 /* (SIGMA DOT P i j|GAUNT |SIGMA DOT P k l) */ 740 extern CINTOptimizerFunction int2e_sps1sps2_optimizer; 741 extern CINTIntegralFunction int2e_sps1sps2_cart; 742 extern CINTIntegralFunction int2e_sps1sps2_sph; 743 extern CINTIntegralFunction int2e_sps1sps2_spinor; 744 745 /* (RC CROSS SIGMA i j|GAUNT |k SIGMA DOT P l) */ 746 extern CINTOptimizerFunction int2e_cg_ssa10ssp2_optimizer; 747 extern CINTIntegralFunction int2e_cg_ssa10ssp2_cart; 748 extern CINTIntegralFunction int2e_cg_ssa10ssp2_sph; 749 extern CINTIntegralFunction int2e_cg_ssa10ssp2_spinor; 750 751 /* (R CROSS SIGMA i j|GAUNT |k SIGMA DOT P l) */ 752 extern CINTOptimizerFunction int2e_giao_ssa10ssp2_optimizer; 753 extern CINTIntegralFunction int2e_giao_ssa10ssp2_cart; 754 extern CINTIntegralFunction int2e_giao_ssa10ssp2_sph; 755 extern CINTIntegralFunction int2e_giao_ssa10ssp2_spinor; 756 757 /* (G i SIGMA DOT P j|GAUNT |k SIGMA DOT P l) */ 758 extern CINTOptimizerFunction int2e_gssp1ssp2_optimizer; 759 extern CINTIntegralFunction int2e_gssp1ssp2_cart; 760 extern CINTIntegralFunction int2e_gssp1ssp2_sph; 761 extern CINTIntegralFunction int2e_gssp1ssp2_spinor; 762 763 /* (i R0 SIGMA DOT P j|BREIT-R1 |k SIGMA DOT P l) */ 764 extern CINTOptimizerFunction int2e_gauge_r1_ssp1ssp2_optimizer; 765 extern CINTIntegralFunction int2e_gauge_r1_ssp1ssp2_cart; 766 extern CINTIntegralFunction int2e_gauge_r1_ssp1ssp2_sph; 767 extern CINTIntegralFunction int2e_gauge_r1_ssp1ssp2_spinor; 768 769 /* (i R0 SIGMA DOT P j|BREIT-R1 |SIGMA DOT P k l) */ 770 extern CINTOptimizerFunction int2e_gauge_r1_ssp1sps2_optimizer; 771 extern CINTIntegralFunction int2e_gauge_r1_ssp1sps2_cart; 772 extern CINTIntegralFunction int2e_gauge_r1_ssp1sps2_sph; 773 extern CINTIntegralFunction int2e_gauge_r1_ssp1sps2_spinor; 774 775 /* (SIGMA DOT P i R0 j|BREIT-R1 |k SIGMA DOT P l) */ 776 extern CINTOptimizerFunction int2e_gauge_r1_sps1ssp2_optimizer; 777 extern CINTIntegralFunction int2e_gauge_r1_sps1ssp2_cart; 778 extern CINTIntegralFunction int2e_gauge_r1_sps1ssp2_sph; 779 extern CINTIntegralFunction int2e_gauge_r1_sps1ssp2_spinor; 780 781 /* (SIGMA DOT P i R0 j|BREIT-R1 |SIGMA DOT P k l) */ 782 extern CINTOptimizerFunction int2e_gauge_r1_sps1sps2_optimizer; 783 extern CINTIntegralFunction int2e_gauge_r1_sps1sps2_cart; 784 extern CINTIntegralFunction int2e_gauge_r1_sps1sps2_sph; 785 extern CINTIntegralFunction int2e_gauge_r1_sps1sps2_spinor; 786 787 /* (i SIGMA DOT P j|BREIT-R2 |k R0 SIGMA DOT P l) */ 788 extern CINTOptimizerFunction int2e_gauge_r2_ssp1ssp2_optimizer; 789 extern CINTIntegralFunction int2e_gauge_r2_ssp1ssp2_cart; 790 extern CINTIntegralFunction int2e_gauge_r2_ssp1ssp2_sph; 791 extern CINTIntegralFunction int2e_gauge_r2_ssp1ssp2_spinor; 792 793 /* (i SIGMA DOT P j|BREIT-R2 |SIGMA DOT P k R0 l) */ 794 extern CINTOptimizerFunction int2e_gauge_r2_ssp1sps2_optimizer; 795 extern CINTIntegralFunction int2e_gauge_r2_ssp1sps2_cart; 796 extern CINTIntegralFunction int2e_gauge_r2_ssp1sps2_sph; 797 extern CINTIntegralFunction int2e_gauge_r2_ssp1sps2_spinor; 798 799 /* (SIGMA DOT P i j|BREIT-R2 |k R0 SIGMA DOT P l) */ 800 extern CINTOptimizerFunction int2e_gauge_r2_sps1ssp2_optimizer; 801 extern CINTIntegralFunction int2e_gauge_r2_sps1ssp2_cart; 802 extern CINTIntegralFunction int2e_gauge_r2_sps1ssp2_sph; 803 extern CINTIntegralFunction int2e_gauge_r2_sps1ssp2_spinor; 804 805 /* (SIGMA DOT P i j|BREIT-R2 |SIGMA DOT P k R0 l) */ 806 extern CINTOptimizerFunction int2e_gauge_r2_sps1sps2_optimizer; 807 extern CINTIntegralFunction int2e_gauge_r2_sps1sps2_cart; 808 extern CINTIntegralFunction int2e_gauge_r2_sps1sps2_sph; 809 extern CINTIntegralFunction int2e_gauge_r2_sps1sps2_spinor; 810 811 /* <NABLA NABLA i|OVLP |j> */ 812 extern CINTOptimizerFunction int1e_ipipovlp_optimizer; 813 extern CINTIntegralFunction int1e_ipipovlp_cart; 814 extern CINTIntegralFunction int1e_ipipovlp_sph; 815 extern CINTIntegralFunction int1e_ipipovlp_spinor; 816 817 /* <NABLA i|OVLP |NABLA j> */ 818 extern CINTOptimizerFunction int1e_ipovlpip_optimizer; 819 extern CINTIntegralFunction int1e_ipovlpip_cart; 820 extern CINTIntegralFunction int1e_ipovlpip_sph; 821 extern CINTIntegralFunction int1e_ipovlpip_spinor; 822 823 /* <NABLA NABLA i|P DOT P |j> */ 824 extern CINTOptimizerFunction int1e_ipipkin_optimizer; 825 extern CINTIntegralFunction int1e_ipipkin_cart; 826 extern CINTIntegralFunction int1e_ipipkin_sph; 827 extern CINTIntegralFunction int1e_ipipkin_spinor; 828 829 /* <NABLA i|P DOT P |NABLA j> */ 830 extern CINTOptimizerFunction int1e_ipkinip_optimizer; 831 extern CINTIntegralFunction int1e_ipkinip_cart; 832 extern CINTIntegralFunction int1e_ipkinip_sph; 833 extern CINTIntegralFunction int1e_ipkinip_spinor; 834 835 /* <NABLA NABLA i|NUC |j> */ 836 extern CINTOptimizerFunction int1e_ipipnuc_optimizer; 837 extern CINTIntegralFunction int1e_ipipnuc_cart; 838 extern CINTIntegralFunction int1e_ipipnuc_sph; 839 extern CINTIntegralFunction int1e_ipipnuc_spinor; 840 841 /* <NABLA i|NUC |NABLA j> */ 842 extern CINTOptimizerFunction int1e_ipnucip_optimizer; 843 extern CINTIntegralFunction int1e_ipnucip_cart; 844 extern CINTIntegralFunction int1e_ipnucip_sph; 845 extern CINTIntegralFunction int1e_ipnucip_spinor; 846 847 /* <NABLA NABLA i|RINV |j> */ 848 extern CINTOptimizerFunction int1e_ipiprinv_optimizer; 849 extern CINTIntegralFunction int1e_ipiprinv_cart; 850 extern CINTIntegralFunction int1e_ipiprinv_sph; 851 extern CINTIntegralFunction int1e_ipiprinv_spinor; 852 853 /* <NABLA i|RINV |NABLA j> */ 854 extern CINTOptimizerFunction int1e_iprinvip_optimizer; 855 extern CINTIntegralFunction int1e_iprinvip_cart; 856 extern CINTIntegralFunction int1e_iprinvip_sph; 857 extern CINTIntegralFunction int1e_iprinvip_spinor; 858 859 /* (NABLA NABLA i j|R12 |k l) */ 860 extern CINTOptimizerFunction int2e_ipip1_optimizer; 861 extern CINTIntegralFunction int2e_ipip1_cart; 862 extern CINTIntegralFunction int2e_ipip1_sph; 863 extern CINTIntegralFunction int2e_ipip1_spinor; 864 865 /* (NABLA i NABLA j|R12 |k l) */ 866 extern CINTOptimizerFunction int2e_ipvip1_optimizer; 867 extern CINTIntegralFunction int2e_ipvip1_cart; 868 extern CINTIntegralFunction int2e_ipvip1_sph; 869 extern CINTIntegralFunction int2e_ipvip1_spinor; 870 871 /* (NABLA i j|R12 |NABLA k l) */ 872 extern CINTOptimizerFunction int2e_ip1ip2_optimizer; 873 extern CINTIntegralFunction int2e_ip1ip2_cart; 874 extern CINTIntegralFunction int2e_ip1ip2_sph; 875 extern CINTIntegralFunction int2e_ip1ip2_spinor; 876 877 /* <P* NABLA NABLA i|NUC DOT P |j> */ 878 extern CINTOptimizerFunction int1e_ipippnucp_optimizer; 879 extern CINTIntegralFunction int1e_ipippnucp_cart; 880 extern CINTIntegralFunction int1e_ipippnucp_sph; 881 extern CINTIntegralFunction int1e_ipippnucp_spinor; 882 883 /* <P* NABLA i|NUC DOT P |NABLA j> */ 884 extern CINTOptimizerFunction int1e_ippnucpip_optimizer; 885 extern CINTIntegralFunction int1e_ippnucpip_cart; 886 extern CINTIntegralFunction int1e_ippnucpip_sph; 887 extern CINTIntegralFunction int1e_ippnucpip_spinor; 888 889 /* <P* NABLA NABLA i|RINV DOT P |j> */ 890 extern CINTOptimizerFunction int1e_ipipprinvp_optimizer; 891 extern CINTIntegralFunction int1e_ipipprinvp_cart; 892 extern CINTIntegralFunction int1e_ipipprinvp_sph; 893 extern CINTIntegralFunction int1e_ipipprinvp_spinor; 894 895 /* <P* NABLA i|RINV DOT P |NABLA j> */ 896 extern CINTOptimizerFunction int1e_ipprinvpip_optimizer; 897 extern CINTIntegralFunction int1e_ipprinvpip_cart; 898 extern CINTIntegralFunction int1e_ipprinvpip_sph; 899 extern CINTIntegralFunction int1e_ipprinvpip_spinor; 900 901 /* <NABLA NABLA SIGMA DOT P i|NUC SIGMA DOT P |j> */ 902 extern CINTOptimizerFunction int1e_ipipspnucsp_optimizer; 903 extern CINTIntegralFunction int1e_ipipspnucsp_cart; 904 extern CINTIntegralFunction int1e_ipipspnucsp_sph; 905 extern CINTIntegralFunction int1e_ipipspnucsp_spinor; 906 907 /* <NABLA SIGMA DOT P i|NUC SIGMA DOT P |NABLA j> */ 908 extern CINTOptimizerFunction int1e_ipspnucspip_optimizer; 909 extern CINTIntegralFunction int1e_ipspnucspip_cart; 910 extern CINTIntegralFunction int1e_ipspnucspip_sph; 911 extern CINTIntegralFunction int1e_ipspnucspip_spinor; 912 913 /* <NABLA NABLA SIGMA DOT P i|RINV SIGMA DOT P |j> */ 914 extern CINTOptimizerFunction int1e_ipipsprinvsp_optimizer; 915 extern CINTIntegralFunction int1e_ipipsprinvsp_cart; 916 extern CINTIntegralFunction int1e_ipipsprinvsp_sph; 917 extern CINTIntegralFunction int1e_ipipsprinvsp_spinor; 918 919 /* <NABLA SIGMA DOT P i|RINV SIGMA DOT P |NABLA j> */ 920 extern CINTOptimizerFunction int1e_ipsprinvspip_optimizer; 921 extern CINTIntegralFunction int1e_ipsprinvspip_cart; 922 extern CINTIntegralFunction int1e_ipsprinvspip_sph; 923 extern CINTIntegralFunction int1e_ipsprinvspip_spinor; 924 925 /* (NABLA NABLA i j|R12 |NABLA NABLA k l) */ 926 extern CINTOptimizerFunction int2e_ipip1ipip2_optimizer; 927 extern CINTIntegralFunction int2e_ipip1ipip2_cart; 928 extern CINTIntegralFunction int2e_ipip1ipip2_sph; 929 extern CINTIntegralFunction int2e_ipip1ipip2_spinor; 930 931 /* (NABLA i NABLA j|R12 |NABLA k NABLA l) */ 932 extern CINTOptimizerFunction int2e_ipvip1ipvip2_optimizer; 933 extern CINTIntegralFunction int2e_ipvip1ipvip2_cart; 934 extern CINTIntegralFunction int2e_ipvip1ipvip2_sph; 935 extern CINTIntegralFunction int2e_ipvip1ipvip2_spinor; 936 937 /* (NABLA i j|R12 |k) */ 938 extern CINTOptimizerFunction int3c2e_ip1_optimizer; 939 extern CINTIntegralFunction int3c2e_ip1_cart; 940 extern CINTIntegralFunction int3c2e_ip1_sph; 941 extern CINTIntegralFunction int3c2e_ip1_spinor; 942 943 /* (i j|R12 |NABLA k) */ 944 extern CINTOptimizerFunction int3c2e_ip2_optimizer; 945 extern CINTIntegralFunction int3c2e_ip2_cart; 946 extern CINTIntegralFunction int3c2e_ip2_sph; 947 extern CINTIntegralFunction int3c2e_ip2_spinor; 948 949 /* (P* i DOT P j|R12 |k) */ 950 extern CINTOptimizerFunction int3c2e_pvp1_optimizer; 951 extern CINTIntegralFunction int3c2e_pvp1_cart; 952 extern CINTIntegralFunction int3c2e_pvp1_sph; 953 extern CINTIntegralFunction int3c2e_pvp1_spinor; 954 955 /* (P* i CROSS P j|R12 |k) */ 956 extern CINTOptimizerFunction int3c2e_pvxp1_optimizer; 957 extern CINTIntegralFunction int3c2e_pvxp1_cart; 958 extern CINTIntegralFunction int3c2e_pvxp1_sph; 959 extern CINTIntegralFunction int3c2e_pvxp1_spinor; 960 961 /* (NABLA i |R12 |j) */ 962 extern CINTOptimizerFunction int2c2e_ip1_optimizer; 963 extern CINTIntegralFunction int2c2e_ip1_cart; 964 extern CINTIntegralFunction int2c2e_ip1_sph; 965 extern CINTIntegralFunction int2c2e_ip1_spinor; 966 967 /* (i |R12 |NABLA j) */ 968 extern CINTOptimizerFunction int2c2e_ip2_optimizer; 969 extern CINTIntegralFunction int2c2e_ip2_cart; 970 extern CINTIntegralFunction int2c2e_ip2_sph; 971 extern CINTIntegralFunction int2c2e_ip2_spinor; 972 973 /* (G i j|R12 |k) */ 974 extern CINTOptimizerFunction int3c2e_ig1_optimizer; 975 extern CINTIntegralFunction int3c2e_ig1_cart; 976 extern CINTIntegralFunction int3c2e_ig1_sph; 977 extern CINTIntegralFunction int3c2e_ig1_spinor; 978 979 /* (SIGMA DOT P i SIGMA DOT P j|R12 |k) */ 980 extern CINTOptimizerFunction int3c2e_spsp1_optimizer; 981 extern CINTIntegralFunction int3c2e_spsp1_cart; 982 extern CINTIntegralFunction int3c2e_spsp1_sph; 983 extern CINTIntegralFunction int3c2e_spsp1_spinor; 984 985 /* (NABLA SIGMA DOT P i SIGMA DOT P j|R12 |k) */ 986 extern CINTOptimizerFunction int3c2e_ipspsp1_optimizer; 987 extern CINTIntegralFunction int3c2e_ipspsp1_cart; 988 extern CINTIntegralFunction int3c2e_ipspsp1_sph; 989 extern CINTIntegralFunction int3c2e_ipspsp1_spinor; 990 991 /* (SIGMA DOT P i SIGMA DOT P j|R12 |NABLA k) */ 992 extern CINTOptimizerFunction int3c2e_spsp1ip2_optimizer; 993 extern CINTIntegralFunction int3c2e_spsp1ip2_cart; 994 extern CINTIntegralFunction int3c2e_spsp1ip2_sph; 995 extern CINTIntegralFunction int3c2e_spsp1ip2_spinor; 996 997 /* (NABLA NABLA i j|R12 |k) */ 998 extern CINTOptimizerFunction int3c2e_ipip1_optimizer; 999 extern CINTIntegralFunction int3c2e_ipip1_cart; 1000 extern CINTIntegralFunction int3c2e_ipip1_sph; 1001 extern CINTIntegralFunction int3c2e_ipip1_spinor; 1002 1003 /* (i j|R12 |NABLA NABLA k) */ 1004 extern CINTOptimizerFunction int3c2e_ipip2_optimizer; 1005 extern CINTIntegralFunction int3c2e_ipip2_cart; 1006 extern CINTIntegralFunction int3c2e_ipip2_sph; 1007 extern CINTIntegralFunction int3c2e_ipip2_spinor; 1008 1009 /* (NABLA i NABLA j|R12 |k) */ 1010 extern CINTOptimizerFunction int3c2e_ipvip1_optimizer; 1011 extern CINTIntegralFunction int3c2e_ipvip1_cart; 1012 extern CINTIntegralFunction int3c2e_ipvip1_sph; 1013 extern CINTIntegralFunction int3c2e_ipvip1_spinor; 1014 1015 /* (NABLA i j|R12 |NABLA k) */ 1016 extern CINTOptimizerFunction int3c2e_ip1ip2_optimizer; 1017 extern CINTIntegralFunction int3c2e_ip1ip2_cart; 1018 extern CINTIntegralFunction int3c2e_ip1ip2_sph; 1019 extern CINTIntegralFunction int3c2e_ip1ip2_spinor; 1020 1021 /* (NABLA NABLA i |R12 |j) */ 1022 extern CINTOptimizerFunction int2c2e_ipip1_optimizer; 1023 extern CINTIntegralFunction int2c2e_ipip1_cart; 1024 extern CINTIntegralFunction int2c2e_ipip1_sph; 1025 extern CINTIntegralFunction int2c2e_ipip1_spinor; 1026 1027 /* (NABLA i |R12 |NABLA j) */ 1028 extern CINTOptimizerFunction int2c2e_ip1ip2_optimizer; 1029 extern CINTIntegralFunction int2c2e_ip1ip2_cart; 1030 extern CINTIntegralFunction int2c2e_ip1ip2_sph; 1031 extern CINTIntegralFunction int2c2e_ip1ip2_spinor; 1032 1033 /* 3-center 1-electron integral <(i) (j) (P DOT P k)> */ 1034 extern CINTOptimizerFunction int3c1e_p2_optimizer; 1035 extern CINTIntegralFunction int3c1e_p2_cart; 1036 extern CINTIntegralFunction int3c1e_p2_sph; 1037 extern CINTIntegralFunction int3c1e_p2_spinor; 1038 1039 /* 3-center 1-electron integral <(P i) (j) (k)> */ 1040 extern CINTOptimizerFunction int3c1e_iprinv_optimizer; 1041 extern CINTIntegralFunction int3c1e_iprinv_cart; 1042 extern CINTIntegralFunction int3c1e_iprinv_sph; 1043 extern CINTIntegralFunction int3c1e_iprinv_spinor; 1044 1045 /* <NABLA NABLA NABLA i|NUC |j> */ 1046 extern CINTOptimizerFunction int1e_ipipipnuc_optimizer; 1047 extern CINTIntegralFunction int1e_ipipipnuc_cart; 1048 extern CINTIntegralFunction int1e_ipipipnuc_sph; 1049 extern CINTIntegralFunction int1e_ipipipnuc_spinor; 1050 1051 /* <NABLA NABLA NABLA i|RINV |j> */ 1052 extern CINTOptimizerFunction int1e_ipipiprinv_optimizer; 1053 extern CINTIntegralFunction int1e_ipipiprinv_cart; 1054 extern CINTIntegralFunction int1e_ipipiprinv_sph; 1055 extern CINTIntegralFunction int1e_ipipiprinv_spinor; 1056 1057 /* <NABLA NABLA i|NUC |NABLA j> */ 1058 extern CINTOptimizerFunction int1e_ipipnucip_optimizer; 1059 extern CINTIntegralFunction int1e_ipipnucip_cart; 1060 extern CINTIntegralFunction int1e_ipipnucip_sph; 1061 extern CINTIntegralFunction int1e_ipipnucip_spinor; 1062 1063 /* <NABLA NABLA i|RINV |NABLA j> */ 1064 extern CINTOptimizerFunction int1e_ipiprinvip_optimizer; 1065 extern CINTIntegralFunction int1e_ipiprinvip_cart; 1066 extern CINTIntegralFunction int1e_ipiprinvip_sph; 1067 extern CINTIntegralFunction int1e_ipiprinvip_spinor; 1068 1069 /* <NABLA i| 1/r_{grids} |j> */ 1070 extern CINTOptimizerFunction int1e_grids_ip_optimizer; 1071 extern CINTIntegralFunction int1e_grids_ip_cart; 1072 extern CINTIntegralFunction int1e_grids_ip_sph; 1073 extern CINTIntegralFunction int1e_grids_ip_spinor; 1074 1075 /* <NABLA i| 1/r_{grids} |NABLA j> */ 1076 extern CINTOptimizerFunction int1e_grids_ipvip_optimizer; 1077 extern CINTIntegralFunction int1e_grids_ipvip_cart; 1078 extern CINTIntegralFunction int1e_grids_ipvip_sph; 1079 extern CINTIntegralFunction int1e_grids_ipvip_spinor; 1080 1081 /* <SIGMA DOT P i| 1/r_{grids} |SIGMA DOT P j> */ 1082 extern CINTOptimizerFunction int1e_grids_spvsp_optimizer; 1083 extern CINTIntegralFunction int1e_grids_spvsp_cart; 1084 extern CINTIntegralFunction int1e_grids_spvsp_sph; 1085 extern CINTIntegralFunction int1e_grids_spvsp_spinor; 1086 1087