| 1 | //
|
|---|
| 2 | // tformv3.cc
|
|---|
| 3 | //
|
|---|
| 4 | // Copyright (C) 2001 Edward Valeev
|
|---|
| 5 | //
|
|---|
| 6 | // Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
|
|---|
| 7 | // Maintainer: EV
|
|---|
| 8 | //
|
|---|
| 9 | // This file is part of the SC Toolkit.
|
|---|
| 10 | //
|
|---|
| 11 | // The SC Toolkit is free software; you can redistribute it and/or modify
|
|---|
| 12 | // it under the terms of the GNU Library General Public License as published by
|
|---|
| 13 | // the Free Software Foundation; either version 2, or (at your option)
|
|---|
| 14 | // any later version.
|
|---|
| 15 | //
|
|---|
| 16 | // The SC Toolkit is distributed in the hope that it will be useful,
|
|---|
| 17 | // but WITHOUT ANY WARRANTY; without even the implied warranty of
|
|---|
| 18 | // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
|---|
| 19 | // GNU Library General Public License for more details.
|
|---|
| 20 | //
|
|---|
| 21 | // You should have received a copy of the GNU Library General Public License
|
|---|
| 22 | // along with the SC Toolkit; see the file COPYING.LIB. If not, write to
|
|---|
| 23 | // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
|
|---|
| 24 | //
|
|---|
| 25 | // The U.S. Government is granted a limited license as per AL 91-7.
|
|---|
| 26 | //
|
|---|
| 27 |
|
|---|
| 28 | #if defined(__GNUC__)
|
|---|
| 29 | #pragma implementation
|
|---|
| 30 | #endif
|
|---|
| 31 |
|
|---|
| 32 | #include <stdlib.h>
|
|---|
| 33 | #include <string.h>
|
|---|
| 34 | #include <math.h>
|
|---|
| 35 |
|
|---|
| 36 | #include <util/misc/formio.h>
|
|---|
| 37 | #include <chemistry/qc/basis/integral.h>
|
|---|
| 38 | #include <chemistry/qc/cints/macros.h>
|
|---|
| 39 | #include <chemistry/qc/cints/tform.h>
|
|---|
| 40 | #include <chemistry/qc/cints/int1e.h>
|
|---|
| 41 | #include <chemistry/qc/cints/int2e.h>
|
|---|
| 42 |
|
|---|
| 43 | using namespace std;
|
|---|
| 44 | using namespace sc;
|
|---|
| 45 |
|
|---|
| 46 | inline int max(int a,int b) { return (a > b) ? a : b;}
|
|---|
| 47 | inline void fail()
|
|---|
| 48 | {
|
|---|
| 49 | ExEnv::errn() << scprintf("failing module:\n%s",__FILE__) << endl;
|
|---|
| 50 | abort();
|
|---|
| 51 | }
|
|---|
| 52 |
|
|---|
| 53 | static void transform1e_1(SphericalTransformIter&, double*, double*, int);
|
|---|
| 54 | static void transform1e_2(SphericalTransformIter&, double*, double*, int, int);
|
|---|
| 55 | static void transform1e_vec_2(const int, SphericalTransformIter&, double*, double*, int, int);
|
|---|
| 56 | static void transform2e_1(SphericalTransformIter&, double*, double*, int);
|
|---|
| 57 | static void transform2e_2(SphericalTransformIter&, double*, double*, int, int, int);
|
|---|
| 58 | static void transform2e_3(SphericalTransformIter&, double*, double*, int, int, int);
|
|---|
| 59 | static void transform2e_4(SphericalTransformIter&, double*, double*, int, int);
|
|---|
| 60 |
|
|---|
| 61 | void Int1eCints::transform_contrquartets_(double * source_ints_buf, double *target_ints_buf)
|
|---|
| 62 | {
|
|---|
| 63 | double *source1, *target1;
|
|---|
| 64 | double *source2, *target2;
|
|---|
| 65 | double *source = source_ints_buf;
|
|---|
| 66 | double *target = target_ints_buf;
|
|---|
| 67 | double *tmpbuf = tformbuf_;
|
|---|
| 68 |
|
|---|
| 69 | for (int gc1=0; gc1<int_shell1_->ncontraction(); gc1++) {
|
|---|
| 70 | int am1 = int_shell1_->am(gc1);
|
|---|
| 71 | int is_pure1 = int_shell1_->is_pure(gc1) ? 1 : 0;
|
|---|
| 72 | int ncart1 = int_shell1_->ncartesian(gc1);
|
|---|
| 73 | int nbf1 = int_shell1_->nfunction(gc1);
|
|---|
| 74 |
|
|---|
| 75 | int target_bf2_offset = 0;
|
|---|
| 76 | for (int gc2=0; gc2<int_shell2_->ncontraction(); gc2++) {
|
|---|
| 77 | int am2 = int_shell2_->am(gc2);
|
|---|
| 78 | int is_pure2 = int_shell2_->is_pure(gc2) ? 1 : 0;
|
|---|
| 79 | int ncart2 = int_shell2_->ncartesian(gc2);
|
|---|
| 80 | int nbf2 = int_shell2_->nfunction(gc2);
|
|---|
| 81 |
|
|---|
| 82 | int transform_index = 2*is_pure1 + is_pure2;
|
|---|
| 83 | switch (transform_index) {
|
|---|
| 84 | case 0:
|
|---|
| 85 | break;
|
|---|
| 86 |
|
|---|
| 87 | case 1:
|
|---|
| 88 | source2 = source;
|
|---|
| 89 | target2 = target;
|
|---|
| 90 | break;
|
|---|
| 91 |
|
|---|
| 92 | case 2:
|
|---|
| 93 | source1 = source;
|
|---|
| 94 | target1 = target;
|
|---|
| 95 | break;
|
|---|
| 96 |
|
|---|
| 97 | case 3:
|
|---|
| 98 | source2 = source;
|
|---|
| 99 | target2 = tmpbuf;
|
|---|
| 100 | source1 = tmpbuf;
|
|---|
| 101 | target1 = target;
|
|---|
| 102 | break;
|
|---|
| 103 | }
|
|---|
| 104 |
|
|---|
| 105 | if (is_pure2) {
|
|---|
| 106 | SphericalTransformIter stiter(integral_->spherical_transform(am2));
|
|---|
| 107 | transform1e_2(stiter,source2, target2, ncart1,ncart2);
|
|---|
| 108 | }
|
|---|
| 109 | if (is_pure1) {
|
|---|
| 110 | SphericalTransformIter stiter(integral_->spherical_transform(am1));
|
|---|
| 111 | transform1e_1(stiter,source1, target1, nbf2);
|
|---|
| 112 | }
|
|---|
| 113 |
|
|---|
| 114 | source += (ncart1*ncart2);
|
|---|
| 115 | target += (nbf1*nbf2);
|
|---|
| 116 | }
|
|---|
| 117 | }
|
|---|
| 118 | }
|
|---|
| 119 |
|
|---|
| 120 | void Int1eCints::transform_contrquartets_vec_(const int ntypes, double * source_ints_buf, double *target_ints_buf)
|
|---|
| 121 | {
|
|---|
| 122 | double *source1, *target1;
|
|---|
| 123 | double *source2, *target2;
|
|---|
| 124 | double *source = source_ints_buf;
|
|---|
| 125 | double *target = target_ints_buf;
|
|---|
| 126 | double *tmpbuf = tformbuf_;
|
|---|
| 127 |
|
|---|
| 128 | for (int gc1=0; gc1<int_shell1_->ncontraction(); gc1++) {
|
|---|
| 129 | int am1 = int_shell1_->am(gc1);
|
|---|
| 130 | int is_pure1 = int_shell1_->is_pure(gc1) ? 1 : 0;
|
|---|
| 131 | int ncart1 = int_shell1_->ncartesian(gc1);
|
|---|
| 132 | int nbf1 = int_shell1_->nfunction(gc1);
|
|---|
| 133 |
|
|---|
| 134 | int target_bf2_offset = 0;
|
|---|
| 135 | for (int gc2=0; gc2<int_shell2_->ncontraction(); gc2++) {
|
|---|
| 136 | int am2 = int_shell2_->am(gc2);
|
|---|
| 137 | int is_pure2 = int_shell2_->is_pure(gc2) ? 1 : 0;
|
|---|
| 138 | int ncart2 = int_shell2_->ncartesian(gc2);
|
|---|
| 139 | int nbf2 = int_shell2_->nfunction(gc2);
|
|---|
| 140 |
|
|---|
| 141 | int transform_index = 2*is_pure1 + is_pure2;
|
|---|
| 142 | switch (transform_index) {
|
|---|
| 143 | case 0:
|
|---|
| 144 | break;
|
|---|
| 145 |
|
|---|
| 146 | case 1:
|
|---|
| 147 | source2 = source;
|
|---|
| 148 | target2 = target;
|
|---|
| 149 | break;
|
|---|
| 150 |
|
|---|
| 151 | case 2:
|
|---|
| 152 | source1 = source;
|
|---|
| 153 | target1 = target;
|
|---|
| 154 | break;
|
|---|
| 155 |
|
|---|
| 156 | case 3:
|
|---|
| 157 | source2 = source;
|
|---|
| 158 | target2 = tmpbuf;
|
|---|
| 159 | source1 = tmpbuf;
|
|---|
| 160 | target1 = target;
|
|---|
| 161 | break;
|
|---|
| 162 | }
|
|---|
| 163 |
|
|---|
| 164 | if (is_pure2) {
|
|---|
| 165 | SphericalTransformIter stiter(integral_->spherical_transform(am2));
|
|---|
| 166 | transform1e_vec_2(ntypes, stiter, source2, target2, ncart1,ncart2);
|
|---|
| 167 | }
|
|---|
| 168 | if (is_pure1) {
|
|---|
| 169 | SphericalTransformIter stiter(integral_->spherical_transform(am1));
|
|---|
| 170 | transform1e_1(stiter, source1, target1, nbf2*ntypes);
|
|---|
| 171 | }
|
|---|
| 172 |
|
|---|
| 173 | source += (ntypes*ncart1*ncart2);
|
|---|
| 174 | target += (ntypes*nbf1*nbf2);
|
|---|
| 175 | }
|
|---|
| 176 | }
|
|---|
| 177 | }
|
|---|
| 178 |
|
|---|
| 179 | void Int2eCints::transform_contrquartets_(double * source_ints_buf, double *target_ints_buf)
|
|---|
| 180 | {
|
|---|
| 181 | double *source1, *target1;
|
|---|
| 182 | double *source2, *target2;
|
|---|
| 183 | double *source3, *target3;
|
|---|
| 184 | double *source4, *target4;
|
|---|
| 185 | double *source = source_ints_buf;
|
|---|
| 186 | double *target = target_ints_buf;
|
|---|
| 187 | double *tmpbuf = tformbuf_;
|
|---|
| 188 |
|
|---|
| 189 | for (int gc1=0; gc1<int_shell1_->ncontraction(); gc1++) {
|
|---|
| 190 | int am1 = int_shell1_->am(gc1);
|
|---|
| 191 | int is_pure1 = int_shell1_->is_pure(gc1) ? 1 : 0;
|
|---|
| 192 | int ncart1 = int_shell1_->ncartesian(gc1);
|
|---|
| 193 | int nbf1 = int_shell1_->nfunction(gc1);
|
|---|
| 194 |
|
|---|
| 195 | int target_bf2_offset = 0;
|
|---|
| 196 | for (int gc2=0; gc2<int_shell2_->ncontraction(); gc2++) {
|
|---|
| 197 | int am2 = int_shell2_->am(gc2);
|
|---|
| 198 | int is_pure2 = int_shell2_->is_pure(gc2) ? 1 : 0;
|
|---|
| 199 | int ncart2 = int_shell2_->ncartesian(gc2);
|
|---|
| 200 | int nbf2 = int_shell2_->nfunction(gc2);
|
|---|
| 201 |
|
|---|
| 202 | int target_bf3_offset = 0;
|
|---|
| 203 | for (int gc3=0; gc3<int_shell3_->ncontraction(); gc3++) {
|
|---|
| 204 | int am3 = int_shell3_->am(gc3);
|
|---|
| 205 | int is_pure3 = int_shell3_->is_pure(gc3) ? 1 : 0;
|
|---|
| 206 | int ncart3 = int_shell3_->ncartesian(gc3);
|
|---|
| 207 | int nbf3 = int_shell3_->nfunction(gc3);
|
|---|
| 208 |
|
|---|
| 209 | int target_bf4_offset = 0;
|
|---|
| 210 | for (int gc4=0; gc4<int_shell4_->ncontraction(); gc4++) {
|
|---|
| 211 | int am4 = int_shell4_->am(gc4);
|
|---|
| 212 | int is_pure4 = int_shell4_->is_pure(gc4) ? 1 : 0;
|
|---|
| 213 | int ncart4 = int_shell4_->ncartesian(gc4);
|
|---|
| 214 | int nbf4 = int_shell4_->nfunction(gc4);
|
|---|
| 215 |
|
|---|
| 216 | int transform_index = 8*is_pure1 + 4*is_pure2 + 2*is_pure3 + is_pure4;
|
|---|
| 217 | switch (transform_index) {
|
|---|
| 218 | case 0:
|
|---|
| 219 | break;
|
|---|
| 220 |
|
|---|
| 221 | case 1:
|
|---|
| 222 | source4 = source;
|
|---|
| 223 | target4 = target;
|
|---|
| 224 | break;
|
|---|
| 225 |
|
|---|
| 226 | case 2:
|
|---|
| 227 | source3 = source;
|
|---|
| 228 | target3 = target;
|
|---|
| 229 | break;
|
|---|
| 230 |
|
|---|
| 231 | case 3:
|
|---|
| 232 | source4 = source;
|
|---|
| 233 | target4 = tmpbuf;
|
|---|
| 234 | source3 = tmpbuf;
|
|---|
| 235 | target3 = target;
|
|---|
| 236 | break;
|
|---|
| 237 |
|
|---|
| 238 | case 4:
|
|---|
| 239 | source2 = source;
|
|---|
| 240 | target2 = target;
|
|---|
| 241 | break;
|
|---|
| 242 |
|
|---|
| 243 | case 5:
|
|---|
| 244 | source4 = source;
|
|---|
| 245 | target4 = tmpbuf;
|
|---|
| 246 | source2 = tmpbuf;
|
|---|
| 247 | target2 = target;
|
|---|
| 248 | break;
|
|---|
| 249 |
|
|---|
| 250 | case 6:
|
|---|
| 251 | source3 = source;
|
|---|
| 252 | target3 = tmpbuf;
|
|---|
| 253 | source2 = tmpbuf;
|
|---|
| 254 | target2 = target;
|
|---|
| 255 | break;
|
|---|
| 256 |
|
|---|
| 257 | case 7:
|
|---|
| 258 | source4 = source;
|
|---|
| 259 | target4 = tmpbuf;
|
|---|
| 260 | source3 = tmpbuf;
|
|---|
| 261 | target3 = source;
|
|---|
| 262 | source2 = source;
|
|---|
| 263 | target2 = target;
|
|---|
| 264 | break;
|
|---|
| 265 |
|
|---|
| 266 | case 8:
|
|---|
| 267 | source1 = source;
|
|---|
| 268 | target1 = target;
|
|---|
| 269 | break;
|
|---|
| 270 |
|
|---|
| 271 | case 9:
|
|---|
| 272 | source4 = source;
|
|---|
| 273 | target4 = tmpbuf;
|
|---|
| 274 | source1 = tmpbuf;
|
|---|
| 275 | target1 = target;
|
|---|
| 276 | break;
|
|---|
| 277 |
|
|---|
| 278 | case 10:
|
|---|
| 279 | source3 = source;
|
|---|
| 280 | target3 = tmpbuf;
|
|---|
| 281 | source1 = tmpbuf;
|
|---|
| 282 | target1 = target;
|
|---|
| 283 | break;
|
|---|
| 284 |
|
|---|
| 285 | case 11:
|
|---|
| 286 | source4 = source;
|
|---|
| 287 | target4 = tmpbuf;
|
|---|
| 288 | source3 = tmpbuf;
|
|---|
| 289 | target3 = source;
|
|---|
| 290 | source1 = source;
|
|---|
| 291 | target1 = target;
|
|---|
| 292 | break;
|
|---|
| 293 |
|
|---|
| 294 | case 12:
|
|---|
| 295 | source2 = source;
|
|---|
| 296 | target2 = tmpbuf;
|
|---|
| 297 | source1 = tmpbuf;
|
|---|
| 298 | target1 = target;
|
|---|
| 299 | break;
|
|---|
| 300 |
|
|---|
| 301 | case 13:
|
|---|
| 302 | source4 = source;
|
|---|
| 303 | target4 = tmpbuf;
|
|---|
| 304 | source2 = tmpbuf;
|
|---|
| 305 | target2 = source;
|
|---|
| 306 | source1 = source;
|
|---|
| 307 | target1 = target;
|
|---|
| 308 | break;
|
|---|
| 309 |
|
|---|
| 310 | case 14:
|
|---|
| 311 | source3 = source;
|
|---|
| 312 | target3 = tmpbuf;
|
|---|
| 313 | source2 = tmpbuf;
|
|---|
| 314 | target2 = source;
|
|---|
| 315 | source1 = source;
|
|---|
| 316 | target1 = target;
|
|---|
| 317 | break;
|
|---|
| 318 |
|
|---|
| 319 | case 15:
|
|---|
| 320 | source4 = source;
|
|---|
| 321 | target4 = tmpbuf;
|
|---|
| 322 | source3 = tmpbuf;
|
|---|
| 323 | target3 = source;
|
|---|
| 324 | source2 = source;
|
|---|
| 325 | target2 = tmpbuf;
|
|---|
| 326 | source1 = tmpbuf;
|
|---|
| 327 | target1 = target;
|
|---|
| 328 | break;
|
|---|
| 329 | }
|
|---|
| 330 |
|
|---|
| 331 | if (is_pure4) {
|
|---|
| 332 | SphericalTransformIter stiter(integral_->spherical_transform(am4));
|
|---|
| 333 | transform2e_4(stiter, source4, target4, ncart1*ncart2*ncart3,ncart4);
|
|---|
| 334 | }
|
|---|
| 335 | if (is_pure3) {
|
|---|
| 336 | SphericalTransformIter stiter(integral_->spherical_transform(am3));
|
|---|
| 337 | transform2e_3(stiter,source3, target3, ncart1*ncart2,ncart3,nbf4);
|
|---|
| 338 | }
|
|---|
| 339 | if (is_pure2) {
|
|---|
| 340 | SphericalTransformIter stiter(integral_->spherical_transform(am2));
|
|---|
| 341 | transform2e_2(stiter,source2, target2, ncart1,ncart2,nbf3*nbf4);
|
|---|
| 342 | }
|
|---|
| 343 | if (is_pure1) {
|
|---|
| 344 | SphericalTransformIter stiter(integral_->spherical_transform(am1));
|
|---|
| 345 | transform2e_1(stiter,source1, target1, nbf2*nbf3*nbf4);
|
|---|
| 346 | }
|
|---|
| 347 |
|
|---|
| 348 | source += (ncart1*ncart2*ncart3*ncart4);
|
|---|
| 349 | target += (nbf1*nbf2*nbf3*nbf4);
|
|---|
| 350 | }
|
|---|
| 351 | }
|
|---|
| 352 | }
|
|---|
| 353 | }
|
|---|
| 354 | }
|
|---|
| 355 |
|
|---|
| 356 |
|
|---|
| 357 | static void transform1e_1(SphericalTransformIter& sti, double *s, double *t, int nl)
|
|---|
| 358 | {
|
|---|
| 359 | memset(t,0,sti.n()*nl*sizeof(double));
|
|---|
| 360 |
|
|---|
| 361 | for (sti.begin(); sti.ready(); sti.next()) {
|
|---|
| 362 | double *sptr = s + sti.cartindex()*nl;
|
|---|
| 363 | double *tptr = t + sti.pureindex()*nl;
|
|---|
| 364 | double coef = sti.coef();
|
|---|
| 365 | for(int l=0; l<nl; l++)
|
|---|
| 366 | *(tptr++) += coef * *(sptr++);
|
|---|
| 367 | }
|
|---|
| 368 | }
|
|---|
| 369 |
|
|---|
| 370 | static void transform1e_2(SphericalTransformIter& sti, double *s, double *t, int nk, int nl)
|
|---|
| 371 | {
|
|---|
| 372 | const int sl = nl;
|
|---|
| 373 | const int tl = sti.n();
|
|---|
| 374 |
|
|---|
| 375 | memset(t,0,nk*tl*sizeof(double));
|
|---|
| 376 |
|
|---|
| 377 | for (sti.begin(); sti.ready(); sti.next()) {
|
|---|
| 378 | double *sptr = s + sti.cartindex();
|
|---|
| 379 | double *tptr = t + sti.pureindex();
|
|---|
| 380 | double coef = sti.coef();
|
|---|
| 381 | for(int k=0; k<nk; k++,sptr+=sl,tptr+=tl) {
|
|---|
| 382 | *(tptr) += coef * *(sptr);
|
|---|
| 383 | }
|
|---|
| 384 | }
|
|---|
| 385 | }
|
|---|
| 386 |
|
|---|
| 387 | static void transform1e_vec_2(const int ntypes, SphericalTransformIter& sti, double *s, double *t, int nk, int nl)
|
|---|
| 388 | {
|
|---|
| 389 | const int sl = nl*ntypes;
|
|---|
| 390 | const int tl = sti.n()*ntypes;
|
|---|
| 391 |
|
|---|
| 392 | memset(t,0,nk*tl*sizeof(double));
|
|---|
| 393 |
|
|---|
| 394 | for (sti.begin(); sti.ready(); sti.next()) {
|
|---|
| 395 | double *sptr = s + sti.cartindex()*ntypes;
|
|---|
| 396 | double *tptr = t + sti.pureindex()*ntypes;
|
|---|
| 397 | double coef = sti.coef();
|
|---|
| 398 | for(int k=0; k<nk; k++,sptr+=sl,tptr+=tl) {
|
|---|
| 399 | for(int type=0; type<ntypes; type++)
|
|---|
| 400 | tptr[type] += coef * sptr[type];
|
|---|
| 401 | }
|
|---|
| 402 | }
|
|---|
| 403 | }
|
|---|
| 404 |
|
|---|
| 405 | static void transform2e_1(SphericalTransformIter& sti, double *s, double *t, int njkl)
|
|---|
| 406 | {
|
|---|
| 407 | memset(t,0,sti.n()*njkl*sizeof(double));
|
|---|
| 408 |
|
|---|
| 409 | for (sti.begin(); sti.ready(); sti.next()) {
|
|---|
| 410 | double *sptr = s + sti.cartindex()*njkl;
|
|---|
| 411 | double *tptr = t + sti.pureindex()*njkl;
|
|---|
| 412 | double coef = sti.coef();
|
|---|
| 413 | for(int jkl=0; jkl<njkl; jkl++)
|
|---|
| 414 | *(tptr++) += coef * *(sptr++);
|
|---|
| 415 | }
|
|---|
| 416 | }
|
|---|
| 417 |
|
|---|
| 418 | static void transform2e_2(SphericalTransformIter& sti, double *s, double *t, int ni, int nj, int nkl)
|
|---|
| 419 | {
|
|---|
| 420 | int sj = sti.n();
|
|---|
| 421 | const int sjkl = nj*nkl;
|
|---|
| 422 | const int tjkl = sj*nkl;
|
|---|
| 423 |
|
|---|
| 424 | memset(t,0,ni*tjkl*sizeof(double));
|
|---|
| 425 |
|
|---|
| 426 | for (sti.begin(); sti.ready(); sti.next()) {
|
|---|
| 427 | double *sptr = s + sti.cartindex()*nkl;
|
|---|
| 428 | double *tptr = t + sti.pureindex()*nkl;
|
|---|
| 429 | double coef = sti.coef();
|
|---|
| 430 | for(int i=0; i<ni; i++,sptr+=sjkl,tptr+=tjkl) {
|
|---|
| 431 | for(int kl=0; kl<nkl; kl++)
|
|---|
| 432 | tptr[kl] += coef * sptr[kl];
|
|---|
| 433 | }
|
|---|
| 434 | }
|
|---|
| 435 | }
|
|---|
| 436 |
|
|---|
| 437 | static void transform2e_3(SphericalTransformIter& sti, double *s, double *t, int nij, int nk, int nl)
|
|---|
| 438 | {
|
|---|
| 439 | int sk = sti.n();
|
|---|
| 440 | const int skl = nk*nl;
|
|---|
| 441 | const int tkl = sk*nl;
|
|---|
| 442 |
|
|---|
| 443 | memset(t,0,nij*tkl*sizeof(double));
|
|---|
| 444 |
|
|---|
| 445 | for (sti.begin(); sti.ready(); sti.next()) {
|
|---|
| 446 | double *sptr = s + sti.cartindex()*nl;
|
|---|
| 447 | double *tptr = t + sti.pureindex()*nl;
|
|---|
| 448 | double coef = sti.coef();
|
|---|
| 449 | for(int ij=0; ij<nij; ij++,sptr+=skl,tptr+=tkl) {
|
|---|
| 450 | for(int l=0; l<nl; l++)
|
|---|
| 451 | tptr[l] += coef * sptr[l];
|
|---|
| 452 | }
|
|---|
| 453 | }
|
|---|
| 454 | }
|
|---|
| 455 |
|
|---|
| 456 | static void transform2e_4(SphericalTransformIter& sti, double *s, double *t, int nijk, int nl)
|
|---|
| 457 | {
|
|---|
| 458 | const int sl = nl;
|
|---|
| 459 | const int tl = sti.n();
|
|---|
| 460 |
|
|---|
| 461 | memset(t,0,nijk*tl*sizeof(double));
|
|---|
| 462 |
|
|---|
| 463 | for (sti.begin(); sti.ready(); sti.next()) {
|
|---|
| 464 | double *sptr = s + sti.cartindex();
|
|---|
| 465 | double *tptr = t + sti.pureindex();
|
|---|
| 466 | double coef = sti.coef();
|
|---|
| 467 | for(int ijk=0; ijk<nijk; ijk++,sptr+=sl,tptr+=tl) {
|
|---|
| 468 | *(tptr) += coef * *(sptr);
|
|---|
| 469 | }
|
|---|
| 470 | }
|
|---|
| 471 | }
|
|---|
| 472 |
|
|---|
| 473 |
|
|---|
| 474 | /////////////////////////////////////////////////////////////////////////////
|
|---|
| 475 |
|
|---|
| 476 | // Local Variables:
|
|---|
| 477 | // mode: c++
|
|---|
| 478 | // c-file-style: "CLJ-CONDENSED"
|
|---|
| 479 | // End:
|
|---|
