64
64
/* G(IA,JB) <-- - L(IM,AE) T(J,E) T(M,B) */
65
65
dpd_buf4_init(&Z, CC_TMP0, 0, 0, 11, 0, 11, 0, "Z(IM,AJ)");
66
dpd_buf4_init(&L, CC_LAMPS, 0, 0, 5, 2, 7, 0, "LIJAB");
66
dpd_buf4_init(&L, CC_GLG, 0, 0, 5, 2, 7, 0, "LIJAB");
67
67
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
68
68
dpd_contract424(&L, &T1, &Z, 3, 1, 0, 1.0, 0.0);
69
69
dpd_buf4_close(&L);
85
85
/* G(ia,jb) <-- - L(im,ae) T(j,e) T(m,b) */
86
86
dpd_buf4_init(&Z, CC_TMP0, 0, 0, 11, 0, 11, 0, "Z(im,aj)");
87
dpd_buf4_init(&L, CC_LAMPS, 0, 0, 5, 2, 7, 0, "Lijab");
87
dpd_buf4_init(&L, CC_GLG, 0, 0, 5, 2, 7, 0, "Lijab");
88
88
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
89
89
dpd_contract424(&L, &T1, &Z, 3, 1, 0, 1.0, 0.0);
90
90
dpd_buf4_close(&L);
106
106
/* G(IA,jb) <-- - L(Im,Ae) T(j,e) T(m,b) */
107
107
dpd_buf4_init(&Z, CC_TMP0, 0, 0, 11, 0, 11, 0, "Z(Im,Aj)");
108
dpd_buf4_init(&L, CC_LAMPS, 0, 0, 5, 0, 5, 0, "LIjAb");
108
dpd_buf4_init(&L, CC_GLG, 0, 0, 5, 0, 5, 0, "LIjAb");
109
109
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
110
110
dpd_contract424(&L, &T1, &Z, 3, 1, 0, 1.0, 0.0);
111
111
dpd_buf4_close(&L);
127
127
/* G(ia,JB) <-- - L(iM,aE) T(J,E) T(M,B) */
128
128
dpd_buf4_init(&Z, CC_TMP0, 0, 0, 11, 0, 11, 0, "Z(iM,aJ)");
129
dpd_buf4_init(&L, CC_LAMPS, 0, 0, 5, 0, 5, 0, "LiJaB");
129
dpd_buf4_init(&L, CC_GLG, 0, 0, 5, 0, 5, 0, "LiJaB");
130
130
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
131
131
dpd_contract424(&L, &T1, &Z, 3, 1, 0, 1.0, 0.0);
132
132
dpd_buf4_close(&L);
148
148
/* G(Ia,Jb) <-- - L(Im,Ea) T(J,E) T(m,b) */
149
149
dpd_buf4_init(&Z, CC_TMP0, 0, 0, 10, 0, 10, 0, "Z(Im,Ja)");
150
dpd_buf4_init(&L, CC_LAMPS, 0, 0, 5, 0, 5, 0, "LIjAb");
150
dpd_buf4_init(&L, CC_GLG, 0, 0, 5, 0, 5, 0, "LIjAb");
151
151
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
152
152
dpd_contract244(&T1, &L, &Z, 1, 2, 1, 1.0, 0.0);
153
153
dpd_buf4_close(&L);
169
169
/* G(iA,jB) <-- - L(iM,eA) T(j,e) T(M,B) */
170
170
dpd_buf4_init(&Z, CC_TMP0, 0, 0, 10, 0, 10, 0, "Z(iM,jA)");
171
dpd_buf4_init(&L, CC_LAMPS, 0, 0, 5, 0, 5, 0, "LiJaB");
171
dpd_buf4_init(&L, CC_GLG, 0, 0, 5, 0, 5, 0, "LiJaB");
172
172
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
173
173
dpd_contract244(&T1, &L, &Z, 1, 2, 1, 1.0, 0.0);
174
174
dpd_buf4_close(&L);
193
193
dpd_file2_init(&T1B, CC_OEI, 0, 0, 1, "tia");
194
194
dpd_file2_mat_init(&T1B);
195
195
dpd_file2_mat_rd(&T1B);
196
dpd_file2_init(&L1A, CC_OEI, 0, 0, 1, "LIA");
196
dpd_file2_init(&L1A, CC_GLG, 0, 0, 1, "LIA");
197
197
dpd_file2_mat_init(&L1A);
198
198
dpd_file2_mat_rd(&L1A);
199
dpd_file2_init(&L1B, CC_OEI, 0, 0, 1, "Lia");
199
dpd_file2_init(&L1B, CC_GLG, 0, 0, 1, "Lia");
200
200
dpd_file2_mat_init(&L1B);
201
201
dpd_file2_mat_rd(&L1B);
355
355
dpd_buf4_sort(&G, CC_GAMMA, psrq, 10, 10, "GiBjA");
356
356
dpd_buf4_close(&G);
358
dpd_buf4_init(&G, CC_GAMMA, 0, 10, 10, 10, 10, 0, "GIBJA");
361
dpd_buf4_init(&G, CC_GAMMA, 0, 10, 10, 10, 10, 0, "Gibja");
364
dpd_buf4_init(&G, CC_GAMMA, 0, 10, 10, 10, 10, 0, "GIbJa");
367
dpd_buf4_init(&G, CC_GAMMA, 0, 10, 10, 10, 10, 0, "GiBjA");
370
dpd_buf4_init(&G1, CC_GAMMA, 0, 10, 10, 10, 10, 0, "GIbjA");
371
dpd_buf4_init(&G2, CC_GAMMA, 0, 10, 10, 10, 10, 0, "GiBJa");
372
dpd_buf4_symm2(&G1, &G2);
374
dpd_buf4_sort(&G1, CC_GAMMA, rspq, 10, 10, "GiBJa");
358
if (params.ground) { /* otherwise, sort in x_Gibja */
359
dpd_buf4_init(&G, CC_GAMMA, 0, 10, 10, 10, 10, 0, "GIBJA");
362
dpd_buf4_init(&G, CC_GAMMA, 0, 10, 10, 10, 10, 0, "Gibja");
365
dpd_buf4_init(&G, CC_GAMMA, 0, 10, 10, 10, 10, 0, "GIbJa");
368
dpd_buf4_init(&G, CC_GAMMA, 0, 10, 10, 10, 10, 0, "GiBjA");
371
dpd_buf4_init(&G1, CC_GAMMA, 0, 10, 10, 10, 10, 0, "GIbjA");
372
dpd_buf4_init(&G2, CC_GAMMA, 0, 10, 10, 10, 10, 0, "GiBJa");
373
dpd_buf4_symm2(&G1, &G2);
375
dpd_buf4_sort(&G1, CC_GAMMA, rspq, 10, 10, "GiBJa");
378
379
else if(params.ref == 2) { /** UHF **/
400
401
/* G(IA,JB) <-- - L(IM,AE) T(J,E) T(M,B) */
401
402
dpd_buf4_init(&Z, CC_TMP0, 0, 0, 21, 0, 21, 0, "Z(IM,AJ)");
402
dpd_buf4_init(&L, CC_LAMPS, 0, 0, 5, 2, 7, 0, "LIJAB");
403
dpd_buf4_init(&L, CC_GLG, 0, 0, 5, 2, 7, 0, "LIJAB");
403
404
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
404
405
dpd_contract424(&L, &T1, &Z, 3, 1, 0, 1.0, 0.0);
405
406
dpd_buf4_close(&L);
421
422
/* G(ia,jb) <-- - L(im,ae) T(j,e) T(m,b) */
422
423
dpd_buf4_init(&Z, CC_TMP0, 0, 10, 31, 10, 31, 0, "Z(im,aj)");
423
dpd_buf4_init(&L, CC_LAMPS, 0, 10, 15, 12, 17, 0, "Lijab");
424
dpd_buf4_init(&L, CC_GLG, 0, 10, 15, 12, 17, 0, "Lijab");
424
425
dpd_file2_init(&T1, CC_OEI, 0, 2, 3, "tia");
425
426
dpd_contract424(&L, &T1, &Z, 3, 1, 0, 1.0, 0.0);
426
427
dpd_buf4_close(&L);
442
443
/* G(IA,jb) <-- - L(Im,Ae) T(j,e) T(m,b) */
443
444
dpd_buf4_init(&Z, CC_TMP0, 0, 22, 26, 22, 26, 0, "Z(Im,Aj)");
444
dpd_buf4_init(&L, CC_LAMPS, 0, 22, 28, 22, 28, 0, "LIjAb");
445
dpd_buf4_init(&L, CC_GLG, 0, 22, 28, 22, 28, 0, "LIjAb");
445
446
dpd_file2_init(&T1, CC_OEI, 0, 2, 3, "tia");
446
447
dpd_contract424(&L, &T1, &Z, 3, 1, 0, 1.0, 0.0);
447
448
dpd_buf4_close(&L);
463
464
/* G(ia,JB) <-- - L(iM,aE) T(J,E) T(M,B) */
464
465
dpd_buf4_init(&Z, CC_TMP0, 0, 23, 25, 23, 25, 0, "Z(iM,aJ)");
465
dpd_buf4_init(&L, CC_LAMPS, 0, 23, 29, 23, 29, 0, "LiJaB");
466
dpd_buf4_init(&L, CC_GLG, 0, 23, 29, 23, 29, 0, "LiJaB");
466
467
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
467
468
dpd_contract424(&L, &T1, &Z, 3, 1, 0, 1.0, 0.0);
468
469
dpd_buf4_close(&L);
484
485
/* G(Ia,Jb) <-- - L(Im,Ea) T(J,E) T(m,b) */
485
486
dpd_buf4_init(&Z, CC_TMP0, 0, 22, 24, 22, 24, 0, "Z(Im,Ja)");
486
dpd_buf4_init(&L, CC_LAMPS, 0, 22, 28, 22, 28, 0, "LIjAb");
487
dpd_buf4_init(&L, CC_GLG, 0, 22, 28, 22, 28, 0, "LIjAb");
487
488
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
488
489
dpd_contract244(&T1, &L, &Z, 1, 2, 1, 1.0, 0.0);
489
490
dpd_buf4_close(&L);
505
506
/* G(iA,jB) <-- - L(iM,eA) T(j,e) T(M,B) */
506
507
dpd_buf4_init(&Z, CC_TMP0, 0, 23, 27, 23, 27, 0, "Z(iM,jA)");
507
dpd_buf4_init(&L, CC_LAMPS, 0, 23, 29, 23, 29, 0, "LiJaB");
508
dpd_buf4_init(&L, CC_GLG, 0, 23, 29, 23, 29, 0, "LiJaB");
508
509
dpd_file2_init(&T1, CC_OEI, 0, 2, 3, "tia");
509
510
dpd_contract244(&T1, &L, &Z, 1, 2, 1, 1.0, 0.0);
510
511
dpd_buf4_close(&L);
529
530
dpd_file2_init(&T1B, CC_OEI, 0, 2, 3, "tia");
530
531
dpd_file2_mat_init(&T1B);
531
532
dpd_file2_mat_rd(&T1B);
532
dpd_file2_init(&L1A, CC_OEI, 0, 0, 1, "LIA");
533
dpd_file2_init(&L1A, CC_GLG, 0, 0, 1, "LIA");
533
534
dpd_file2_mat_init(&L1A);
534
535
dpd_file2_mat_rd(&L1A);
535
dpd_file2_init(&L1B, CC_OEI, 0, 2, 3, "Lia");
536
dpd_file2_init(&L1B, CC_GLG, 0, 2, 3, "Lia");
536
537
dpd_file2_mat_init(&L1B);
537
538
dpd_file2_mat_rd(&L1B);