3
\brief Enter brief description of file here
11
namespace psi { namespace ccdensity {
13
/* build left transition moment for oscillator strengths
14
and rotational strengths */
16
/* LR1_OO = LIE * RJE */
17
/* LR1_oo = Lie * Rje */
18
/* LR1_VV = LMA * RMB */
19
/* LR1_vv = Lma * Rmb */
20
/* LT1_OO = LIE * TJE */
21
/* LT1_oo = Lie * Tje */
22
/* LT1_VV = LMA * TMB */
23
/* LT1_vv = Lma * Tmb */
24
/* L2R1_OV = RME * LIMAE + Rme + LImAe */
25
/* L2R1_ov = Rme * Limae + RME + LiMaE */
26
/* L1R2_OV = LME * RIMAE + Lme * RImAe */
27
/* L1R2_ov = Lme * Rimae + LME * RiMaE */
28
/* L1T2_OV = LME * TIMAE + Lme * TImAe */
29
/* L1T2_ov = Lme * Timae + LME * TiMaE */
30
/* LR2_OO = 0.5 * LIMEF * RJMEF + LImEf * RJmEf */
31
/* LR2_oo = 0.5 * Limef * Rjmef + LiMeF * RjMeF */
32
/* LR2_VV = 0.5 * LMNEA * RMNEB + LmNeA * RmNeB */
33
/* LR2_vv = 0.5 * Lmnea * Rmneb + LMnEa * RMnEb */
34
/* LT2_OO = 0.5 * LIMEF * TJMEF + LImEf * TJmEf */
35
/* LT2_oo = 0.5 * Limef * Tjmef + LiMeF * TjMeF */
36
/* LT2_VV = 0.5 * LMNEA * TMNEB + LmNeA * TmNeB */
37
/* LT2_vv = 0.5 * Lmnea * Tmneb + LMnEa * TMnEb */
38
/* LR_OO = LR1_OO + LR2_OO */
39
/* LR_oo = LR1_oo + LR2_oo */
40
/* LR_VV = LR1_VV + LR2_VV */
41
/* LR_vv = LR1_vv + LR2_vv */
42
/* LT_OO = LT1_OO + LT2_OO */
43
/* LT_oo = LT1_oo + LT2_oo */
45
void ltdensity_intermediates(struct TD_Params S)
47
dpdfile2 L1, R1, T1, I, LR1, LR2, LT1, LT2;
51
if ( (params.ref == 0) || (params.ref == 1) ) rohf = 1;
53
/* LR1_OO(I,J) = LIE * RJE */
54
dpd_file2_init(&I, EOM_TMP, S.irrep, 0, 0, "LR1_OO");
55
dpd_file2_init(&L1, CC_GLG, 0, 0, 1, "LIA");
56
dpd_file2_init(&R1, CC_GR, S.irrep, 0, 1, "RIA");
57
dpd_contract222(&L1, &R1, &I, 0, 0, 1.0, 0.0);
62
/* LR1_oo(i,j) = Lia * Rje */
65
dpd_file2_init(&I, EOM_TMP, S.irrep, 0, 0, "LR1_oo");
66
dpd_file2_init(&L1, CC_GLG, 0, 0, 1, "Lia");
67
dpd_file2_init(&R1, CC_GR, S.irrep, 0, 1, "Ria");
68
dpd_contract222(&L1, &R1, &I, 0, 0, 1.0, 0.0);
74
dpd_file2_init(&I, EOM_TMP, S.irrep, 2, 2, "LR1_oo");
75
dpd_file2_init(&L1, CC_GLG, 0, 2, 3, "Lia");
76
dpd_file2_init(&R1, CC_GR, S.irrep, 2, 3, "Ria");
77
dpd_contract222(&L1, &R1, &I, 0, 0, 1.0, 0.0);
83
/* LR1_VV(A,B) = LMA * RMB */
85
dpd_file2_init(&I, EOM_TMP, S.irrep, 1, 1, "LR1_VV");
86
dpd_file2_init(&L1, CC_GLG, 0, 0, 1, "LIA");
87
dpd_file2_init(&R1, CC_GR, S.irrep, 0, 1, "RIA");
88
dpd_contract222(&L1, &R1, &I, 1, 1, 1.0, 0.0);
93
/* LR1_vv(a,b) = Lma * Rmb */
96
dpd_file2_init(&I, EOM_TMP, S.irrep, 1, 1, "LR1_vv");
97
dpd_file2_init(&L1, CC_GLG, 0, 0, 1, "Lia");
98
dpd_file2_init(&R1, CC_GR, S.irrep, 0, 1, "Ria");
99
dpd_contract222(&L1, &R1, &I, 1, 1, 1.0, 0.0);
100
dpd_file2_close(&R1);
101
dpd_file2_close(&L1);
105
dpd_file2_init(&I, EOM_TMP, S.irrep, 3, 3, "LR1_vv");
106
dpd_file2_init(&L1, CC_GLG, 0, 2, 3, "Lia");
107
dpd_file2_init(&R1, CC_GR, S.irrep, 2, 3, "Ria");
108
dpd_contract222(&L1, &R1, &I, 1, 1, 1.0, 0.0);
109
dpd_file2_close(&R1);
110
dpd_file2_close(&L1);
114
/* LT1_OO(I,J) = LIE * TJE */
116
dpd_file2_init(&I, EOM_TMP, 0, 0, 0, "LT1_OO");
117
dpd_file2_init(&L1, CC_GLG, 0, 0, 1, "LIA");
118
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
119
dpd_contract222(&L1, &T1, &I, 0, 0, 1.0, 0.0);
120
dpd_file2_close(&T1);
121
dpd_file2_close(&L1);
124
/* LT1_oo(i,j) = Lia * Rje */
127
dpd_file2_init(&I, EOM_TMP, 0, 0, 0, "LT1_oo");
128
dpd_file2_init(&L1, CC_GLG, 0, 0, 1, "Lia");
129
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
130
dpd_contract222(&L1, &T1, &I, 0, 0, 1.0, 0.0);
131
dpd_file2_close(&T1);
132
dpd_file2_close(&L1);
136
dpd_file2_init(&I, EOM_TMP, 0, 2, 2, "LT1_oo");
137
dpd_file2_init(&L1, CC_GLG, 0, 2, 3, "Lia");
138
dpd_file2_init(&T1, CC_OEI, 0, 2, 3, "tia");
139
dpd_contract222(&L1, &T1, &I, 0, 0, 1.0, 0.0);
140
dpd_file2_close(&T1);
141
dpd_file2_close(&L1);
145
/* LT1_VV(A,B) = LMA * TMB */
147
dpd_file2_init(&I, EOM_TMP, 0, 1, 1, "LT1_VV");
148
dpd_file2_init(&L1, CC_GLG, 0, 0, 1, "LIA");
149
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
150
dpd_contract222(&L1, &T1, &I, 1, 1, 1.0, 0.0);
151
dpd_file2_close(&T1);
152
dpd_file2_close(&L1);
155
/* LT1_vv(a,b) = Lma * Tmb */
158
dpd_file2_init(&I, EOM_TMP, 0, 1, 1, "LT1_vv");
159
dpd_file2_init(&L1, CC_GLG, 0, 0, 1, "Lia");
160
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
161
dpd_contract222(&L1, &T1, &I, 1, 1, 1.0, 0.0);
162
dpd_file2_close(&T1);
163
dpd_file2_close(&L1);
167
dpd_file2_init(&I, EOM_TMP, 0, 3, 3, "LT1_vv");
168
dpd_file2_init(&L1, CC_GLG, 0, 2, 3, "Lia");
169
dpd_file2_init(&T1, CC_OEI, 0, 2, 3, "tia");
170
dpd_contract222(&L1, &T1, &I, 1, 1, 1.0, 0.0);
171
dpd_file2_close(&T1);
172
dpd_file2_close(&L1);
176
/* L2R1_OV(I,A) = RME * LIMAE + Rme + LImAe */
179
dpd_file2_init(&I, EOM_TMP, S.irrep, 0, 1, "L2R1_OV");
180
dpd_buf4_init(&L2, CC_GLG, 0, 0, 5, 2, 7, 0, "LIJAB");
181
dpd_file2_init(&R1, CC_GR, S.irrep, 0, 1, "RIA");
182
dpd_dot24(&R1, &L2, &I, 0, 0, 1.0, 0.0);
183
dpd_file2_close(&R1);
185
dpd_buf4_init(&L2, CC_GLG, 0, 0, 5, 0, 5, 0, "LIjAb");
186
dpd_file2_init(&R1, CC_GR, S.irrep, 0, 1, "Ria");
187
dpd_dot24(&R1, &L2, &I, 0, 0, 1.0, 1.0);
188
dpd_file2_close(&R1);
193
dpd_file2_init(&I, EOM_TMP, S.irrep, 0, 1, "L2R1_OV");
194
dpd_buf4_init(&L2, CC_GLG, 0, 0, 5, 2, 7, 0, "LIJAB");
195
dpd_file2_init(&R1, CC_GR, S.irrep, 0, 1, "RIA");
196
dpd_dot24(&R1, &L2, &I, 0, 0, 1.0, 0.0);
197
dpd_file2_close(&R1);
199
dpd_buf4_init(&L2, CC_GLG, 0, 22, 28, 22, 28, 0, "LIjAb");
200
dpd_file2_init(&R1, CC_GR, S.irrep, 2, 3, "Ria");
201
dpd_dot24(&R1, &L2, &I, 0, 0, 1.0, 1.0);
202
dpd_file2_close(&R1);
207
/* L2R1_OV(i,a) = Rme * Limae + RME + LiMaE */
210
dpd_file2_init(&I, EOM_TMP, S.irrep, 0, 1, "L2R1_ov");
211
dpd_buf4_init(&L2, CC_GLG, 0, 0, 5, 2, 7, 0, "Lijab");
212
dpd_file2_init(&R1, CC_GR, S.irrep, 0, 1, "Ria");
213
dpd_dot24(&R1, &L2, &I, 0, 0, 1.0, 0.0);
214
dpd_file2_close(&R1);
216
dpd_buf4_init(&L2, CC_GLG, 0, 0, 5, 0, 5, 0, "LiJaB");
217
dpd_file2_init(&R1, CC_GR, S.irrep, 0, 1, "RIA");
218
dpd_dot24(&R1, &L2, &I, 0, 0, 1.0, 1.0);
219
dpd_file2_close(&R1);
224
dpd_file2_init(&I, EOM_TMP, S.irrep, 2, 3, "L2R1_ov");
225
dpd_buf4_init(&L2, CC_GLG, 0, 10, 15, 12, 17, 0, "Lijab");
226
dpd_file2_init(&R1, CC_GR, S.irrep, 2, 3, "Ria");
227
dpd_dot24(&R1, &L2, &I, 0, 0, 1.0, 0.0);
228
dpd_file2_close(&R1);
230
dpd_buf4_init(&L2, CC_GLG, 0, 23, 29, 23, 29, 0, "LiJaB");
231
dpd_file2_init(&R1, CC_GR, S.irrep, 0, 1, "RIA");
232
dpd_dot24(&R1, &L2, &I, 0, 0, 1.0, 1.0);
233
dpd_file2_close(&R1);
238
/* L1R2_OV(I,A) = LME * RIMAE + Lme * RImAe */
241
dpd_file2_init(&I, EOM_TMP, S.irrep, 0, 1, "L1R2_OV");
242
dpd_buf4_init(&R2, CC_GR, S.irrep, 0, 5, 2, 7, 0, "RIJAB");
243
dpd_file2_init(&L1, CC_GLG, 0, 0, 1, "LIA");
244
dpd_dot24(&L1, &R2, &I, 0, 0, 1.0, 0.0);
245
dpd_file2_close(&L1);
247
dpd_buf4_init(&R2, CC_GR, S.irrep, 0, 5, 0, 5, 0, "RIjAb");
248
dpd_file2_init(&L1, CC_GLG, 0, 0, 1, "Lia");
249
dpd_dot24(&L1, &R2, &I, 0, 0, 1.0, 1.0);
250
dpd_file2_close(&L1);
255
dpd_file2_init(&I, EOM_TMP, S.irrep, 0, 1, "L1R2_OV");
256
dpd_buf4_init(&R2, CC_GR, S.irrep, 0, 5, 2, 7, 0, "RIJAB");
257
dpd_file2_init(&L1, CC_GLG, 0, 0, 1, "LIA");
258
dpd_dot24(&L1, &R2, &I, 0, 0, 1.0, 0.0);
259
dpd_file2_close(&L1);
261
dpd_buf4_init(&R2, CC_GR, S.irrep, 22, 28, 22, 28, 0, "RIjAb");
262
dpd_file2_init(&L1, CC_GLG, 0, 2, 3, "Lia");
263
dpd_dot24(&L1, &R2, &I, 0, 0, 1.0, 1.0);
264
dpd_file2_close(&L1);
269
/* L1R2_ov(i,a) = Lme * Rimae + LME * RiMaE */
272
dpd_file2_init(&I, EOM_TMP, S.irrep, 0, 1, "L1R2_ov");
273
dpd_buf4_init(&R2, CC_GR, S.irrep, 0, 5, 2, 7, 0, "Rijab");
274
dpd_file2_init(&L1, CC_GLG, 0, 0, 1, "Lia");
275
dpd_dot24(&L1, &R2, &I, 0, 0, 1.0, 0.0);
276
dpd_file2_close(&L1);
278
dpd_buf4_init(&R2, CC_GR, S.irrep, 0, 5, 0, 5, 0, "RiJaB");
279
dpd_file2_init(&L1, CC_GLG, 0, 0, 1, "LIA");
280
dpd_dot24(&L1, &R2, &I, 0, 0, 1.0, 1.0);
281
dpd_file2_close(&L1);
286
dpd_file2_init(&I, EOM_TMP, S.irrep, 2, 3, "L1R2_ov");
287
dpd_buf4_init(&R2, CC_GR, S.irrep, 10, 15, 12, 17, 0, "Rijab");
288
dpd_file2_init(&L1, CC_GLG, 0, 2, 3, "Lia");
289
dpd_dot24(&L1, &R2, &I, 0, 0, 1.0, 0.0);
290
dpd_file2_close(&L1);
292
dpd_buf4_init(&R2, CC_GR, S.irrep, 23, 29, 23, 29, 0, "RiJaB");
293
dpd_file2_init(&L1, CC_GLG, 0, 0, 1, "LIA");
294
dpd_dot24(&L1, &R2, &I, 0, 0, 1.0, 1.0);
295
dpd_file2_close(&L1);
300
/* L1T2_OV = LME * TIMAE + Lme * TImAe */
303
dpd_file2_init(&I, EOM_TMP, 0, 0, 1, "L1T2_OV");
304
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 2, 7, 0, "tIJAB");
305
dpd_file2_init(&L1, CC_GLG, 0, 0, 1, "LIA");
306
dpd_dot24(&L1, &T2, &I, 0, 0, 1.0, 0.0);
307
dpd_file2_close(&L1);
309
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tIjAb");
310
dpd_file2_init(&L1, CC_GLG, 0, 0, 1, "Lia");
311
dpd_dot24(&L1, &T2, &I, 0, 0, 1.0, 1.0);
312
dpd_file2_close(&L1);
317
dpd_file2_init(&I, EOM_TMP, 0, 0, 1, "L1T2_OV");
318
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 2, 7, 0, "tIJAB");
319
dpd_file2_init(&L1, CC_GLG, 0, 0, 1, "LIA");
320
dpd_dot24(&L1, &T2, &I, 0, 0, 1.0, 0.0);
321
dpd_file2_close(&L1);
323
dpd_buf4_init(&T2, CC_TAMPS, 0, 22, 28, 22, 28, 0, "tIjAb");
324
dpd_file2_init(&L1, CC_GLG, 0, 2, 3, "Lia");
325
dpd_dot24(&L1, &T2, &I, 0, 0, 1.0, 1.0);
326
dpd_file2_close(&L1);
331
/* L1T2_ov = Lme * Timae + LME * TiMaE */
334
dpd_file2_init(&I, EOM_TMP, 0, 0, 1, "L1T2_ov");
335
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 2, 7, 0, "tijab");
336
dpd_file2_init(&L1, CC_GLG, 0, 0, 1, "Lia");
337
dpd_dot24(&L1, &T2, &I, 0, 0, 1.0, 0.0);
338
dpd_file2_close(&L1);
340
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tiJaB");
341
dpd_file2_init(&L1, CC_GLG, 0, 0, 1, "LIA");
342
dpd_dot24(&L1, &T2, &I, 0, 0, 1.0, 1.0);
343
dpd_file2_close(&L1);
348
dpd_file2_init(&I, EOM_TMP, 0, 2, 3, "L1T2_ov");
349
dpd_buf4_init(&T2, CC_TAMPS, 0, 10, 15, 12, 17, 0, "tijab");
350
dpd_file2_init(&L1, CC_GLG, 0, 2, 3, "Lia");
351
dpd_dot24(&L1, &T2, &I, 0, 0, 1.0, 0.0);
352
dpd_file2_close(&L1);
354
dpd_buf4_init(&T2, CC_TAMPS, 0, 23, 29, 23, 29, 0, "tiJaB");
355
dpd_file2_init(&L1, CC_GLG, 0, 0, 1, "LIA");
356
dpd_dot24(&L1, &T2, &I, 0, 0, 1.0, 1.0);
357
dpd_file2_close(&L1);
362
/* LR2_OO(I,J) = 0.5 * LIMEF * RJMEF + LImEf * RJmEf */
365
dpd_file2_init(&I, EOM_TMP, S.irrep, 0, 0, "LR2_OO");
366
dpd_buf4_init(&L2, CC_GLG, 0, 0, 7, 2, 7, 0, "LIJAB");
367
dpd_buf4_init(&R2, CC_GR, S.irrep, 0, 7, 2, 7, 0, "RIJAB");
368
dpd_contract442(&L2, &R2, &I, 0, 0, 1.0, 0.0);
371
dpd_buf4_init(&L2, CC_GLG, 0, 0, 5, 0, 5, 0, "LIjAb");
372
dpd_buf4_init(&R2, CC_GR, S.irrep, 0, 5, 0, 5, 0, "RIjAb");
373
dpd_contract442(&L2, &R2, &I, 0, 0, 1.0, 1.0);
379
dpd_file2_init(&I, EOM_TMP, S.irrep, 0, 0, "LR2_OO");
380
dpd_buf4_init(&L2, CC_GLG, 0, 0, 7, 2, 7, 0, "LIJAB");
381
dpd_buf4_init(&R2, CC_GR, S.irrep, 0, 7, 2, 7, 0, "RIJAB");
382
dpd_contract442(&L2, &R2, &I, 0, 0, 1.0, 0.0);
385
dpd_buf4_init(&L2, CC_GLG, 0, 22, 28, 22, 28, 0, "LIjAb");
386
dpd_buf4_init(&R2, CC_GR, S.irrep, 22, 28, 22, 28, 0, "RIjAb");
387
dpd_contract442(&L2, &R2, &I, 0, 0, 1.0, 1.0);
393
/* LR2_oo(i,j) = 0.5 * Limef * Rjmef + LiMeF * RjMeF */
396
dpd_file2_init(&I, EOM_TMP, S.irrep, 0, 0, "LR2_oo");
397
dpd_buf4_init(&L2, CC_GLG, 0, 0, 7, 2, 7, 0, "Lijab");
398
dpd_buf4_init(&R2, CC_GR, S.irrep, 0, 7, 2, 7, 0, "Rijab");
399
dpd_contract442(&L2, &R2, &I, 0, 0, 1.0, 0.0);
402
dpd_buf4_init(&L2, CC_GLG, 0, 0, 5, 0, 5, 0, "LiJaB");
403
dpd_buf4_init(&R2, CC_GR, S.irrep, 0, 5, 0, 5, 0, "RiJaB");
404
dpd_contract442(&L2, &R2, &I, 0, 0, 1.0, 1.0);
410
dpd_file2_init(&I, EOM_TMP, S.irrep, 2, 2, "LR2_oo");
411
dpd_buf4_init(&L2, CC_GLG, 0, 10, 17, 12, 17, 0, "Lijab");
412
dpd_buf4_init(&R2, CC_GR, S.irrep, 10, 17, 12, 17, 0, "Rijab");
413
dpd_contract442(&L2, &R2, &I, 0, 0, 1.0, 0.0);
416
dpd_buf4_init(&L2, CC_GLG, 0, 23, 29, 23, 29, 0, "LiJaB");
417
dpd_buf4_init(&R2, CC_GR, S.irrep, 23, 29, 23, 29, 0, "RiJaB");
418
dpd_contract442(&L2, &R2, &I, 0, 0, 1.0, 1.0);
424
/* LR2_VV(A,B) = 0.5 * LMNEA * RMNEB + LmNeA * RmNeB */
427
dpd_file2_init(&I, EOM_TMP, S.irrep, 1, 1, "LR2_VV");
428
dpd_buf4_init(&L2, CC_GLG, 0, 2, 5, 2, 7, 0, "LIJAB");
429
dpd_buf4_init(&R2, CC_GR, S.irrep, 2, 5, 2, 7, 0, "RIJAB");
430
dpd_contract442(&L2, &R2, &I, 3, 3, 1.0, 0.0);
433
dpd_buf4_init(&L2, CC_GLG, 0, 0, 5, 0, 5, 0, "LiJaB");
434
dpd_buf4_init(&R2, CC_GR, S.irrep, 0, 5, 0, 5, 0, "RiJaB");
435
dpd_contract442(&L2, &R2, &I, 3, 3, 1.0, 1.0);
441
dpd_file2_init(&I, EOM_TMP, S.irrep, 1, 1, "LR2_VV");
442
dpd_buf4_init(&L2, CC_GLG, 0, 2, 5, 2, 7, 0, "LIJAB");
443
dpd_buf4_init(&R2, CC_GR, S.irrep, 2, 5, 2, 7, 0, "RIJAB");
444
dpd_contract442(&L2, &R2, &I, 3, 3, 1.0, 0.0);
447
dpd_buf4_init(&L2, CC_GLG, 0, 23, 29, 23, 29, 0, "LiJaB");
448
dpd_buf4_init(&R2, CC_GR, S.irrep, 23, 29, 23, 29, 0, "RiJaB");
449
dpd_contract442(&L2, &R2, &I, 3, 3, 1.0, 1.0);
455
/* LR2_vv(a,b) = 0.5 * Lmnea * Rmneb + LMnEa * RMnEb */
458
dpd_file2_init(&I, EOM_TMP, S.irrep, 1, 1, "LR2_vv");
459
dpd_buf4_init(&L2, CC_GLG, 0, 2, 5, 2, 7, 0, "Lijab");
460
dpd_buf4_init(&R2, CC_GR, S.irrep, 2, 5, 2, 7, 0, "Rijab");
461
dpd_contract442(&L2, &R2, &I, 3, 3, 1.0, 0.0);
464
dpd_buf4_init(&L2, CC_GLG, 0, 0, 5, 0, 5, 0, "LIjAb");
465
dpd_buf4_init(&R2, CC_GR, S.irrep, 0, 5, 0, 5, 0, "RIjAb");
466
dpd_contract442(&L2, &R2, &I, 3, 3, 1.0, 1.0);
472
dpd_file2_init(&I, EOM_TMP, S.irrep, 3, 3, "LR2_vv");
473
dpd_buf4_init(&L2, CC_GLG, 0, 12, 15, 12, 17, 0, "Lijab");
474
dpd_buf4_init(&R2, CC_GR, S.irrep, 12, 15, 12, 17, 0, "Rijab");
475
dpd_contract442(&L2, &R2, &I, 3, 3, 1.0, 0.0);
478
dpd_buf4_init(&L2, CC_GLG, 0, 22, 28, 22, 28, 0, "LIjAb");
479
dpd_buf4_init(&R2, CC_GR, S.irrep, 22, 28, 22, 28, 0, "RIjAb");
480
dpd_contract442(&L2, &R2, &I, 3, 3, 1.0, 1.0);
486
/* LT2_OO(I,J) = 0.5 * LIMEF * TJMEF + LImEf * TJmEf */
489
dpd_file2_init(&I, EOM_TMP, 0, 0, 0, "LT2_OO");
490
dpd_buf4_init(&L2, CC_GLG, 0, 0, 7, 2, 7, 0, "LIJAB");
491
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 7, 2, 7, 0, "tIJAB");
492
dpd_contract442(&L2, &T2, &I, 0, 0, 1.0, 0.0);
495
dpd_buf4_init(&L2, CC_GLG, 0, 0, 5, 0, 5, 0, "LIjAb");
496
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tIjAb");
497
dpd_contract442(&L2, &T2, &I, 0, 0, 1.0, 1.0);
503
dpd_file2_init(&I, EOM_TMP, 0, 0, 0, "LT2_OO");
504
dpd_buf4_init(&L2, CC_GLG, 0, 0, 7, 2, 7, 0, "LIJAB");
505
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 7, 2, 7, 0, "tIJAB");
506
dpd_contract442(&L2, &T2, &I, 0, 0, 1.0, 0.0);
509
dpd_buf4_init(&L2, CC_GLG, 0, 22, 28, 22, 28, 0, "LIjAb");
510
dpd_buf4_init(&T2, CC_TAMPS, 0, 22, 28, 22, 28, 0, "tIjAb");
511
dpd_contract442(&L2, &T2, &I, 0, 0, 1.0, 1.0);
517
/* LT2_oo(i,j) = 0.5 * Limef * Tjmef + LiMeF * TjMeF */
520
dpd_file2_init(&I, EOM_TMP, 0, 0, 0, "LT2_oo");
521
dpd_buf4_init(&L2, CC_GLG, 0, 0, 7, 2, 7, 0, "Lijab");
522
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 7, 2, 7, 0, "tijab");
523
dpd_contract442(&L2, &T2, &I, 0, 0, 1.0, 0.0);
526
dpd_buf4_init(&L2, CC_GLG, 0, 0, 5, 0, 5, 0, "LiJaB");
527
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tiJaB");
528
dpd_contract442(&L2, &T2, &I, 0, 0, 1.0, 1.0);
534
dpd_file2_init(&I, EOM_TMP, 0, 2, 2, "LT2_oo");
535
dpd_buf4_init(&L2, CC_GLG, 0, 10, 17, 12, 17, 0, "Lijab");
536
dpd_buf4_init(&T2, CC_TAMPS, 0, 10, 17, 12, 17, 0, "tijab");
537
dpd_contract442(&L2, &T2, &I, 0, 0, 1.0, 0.0);
540
dpd_buf4_init(&L2, CC_GLG, 0, 23, 29, 23, 29, 0, "LiJaB");
541
dpd_buf4_init(&T2, CC_TAMPS, 0, 23, 29, 23, 29, 0, "tiJaB");
542
dpd_contract442(&L2, &T2, &I, 0, 0, 1.0, 1.0);
548
/* LT2_VV(A,B) = 0.5 * LMNEA * TMNEB + LmNeA * TmNeB */
551
dpd_file2_init(&I, EOM_TMP, 0, 1, 1, "LT2_VV");
552
dpd_buf4_init(&L2, CC_GLG, 0, 2, 5, 2, 7, 0, "LIJAB");
553
dpd_buf4_init(&T2, CC_TAMPS, 0, 2, 5, 2, 7, 0, "tIJAB");
554
dpd_contract442(&L2, &T2, &I, 3, 3, 1.0, 0.0);
557
dpd_buf4_init(&L2, CC_GLG, 0, 0, 5, 0, 5, 0, "LiJaB");
558
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tiJaB");
559
dpd_contract442(&L2, &T2, &I, 3, 3, 1.0, 1.0);
565
dpd_file2_init(&I, EOM_TMP, 0, 1, 1, "LT2_VV");
566
dpd_buf4_init(&L2, CC_GLG, 0, 2, 5, 2, 7, 0, "LIJAB");
567
dpd_buf4_init(&T2, CC_TAMPS, 0, 2, 5, 2, 7, 0, "tIJAB");
568
dpd_contract442(&L2, &T2, &I, 3, 3, 1.0, 0.0);
571
dpd_buf4_init(&L2, CC_GLG, 0, 23, 29, 23, 29, 0, "LiJaB");
572
dpd_buf4_init(&T2, CC_TAMPS, 0, 23, 29, 23, 29, 0, "tiJaB");
573
dpd_contract442(&L2, &T2, &I, 3, 3, 1.0, 1.0);
579
/* LT2_vv(a,b) = 0.5 * Lmnea * Tmneb + LMnEa * TMnEb */
582
dpd_file2_init(&I, EOM_TMP, 0, 1, 1, "LT2_vv");
583
dpd_buf4_init(&L2, CC_GLG, 0, 2, 5, 2, 7, 0, "Lijab");
584
dpd_buf4_init(&T2, CC_TAMPS, 0, 2, 5, 2, 7, 0, "tijab");
585
dpd_contract442(&L2, &T2, &I, 3, 3, 1.0, 0.0);
588
dpd_buf4_init(&L2, CC_GLG, 0, 0, 5, 0, 5, 0, "LIjAb");
589
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tIjAb");
590
dpd_contract442(&L2, &T2, &I, 3, 3, 1.0, 1.0);
596
dpd_file2_init(&I, EOM_TMP, 0, 3, 3, "LT2_vv");
597
dpd_buf4_init(&L2, CC_GLG, 0, 12, 15, 12, 17, 0, "Lijab");
598
dpd_buf4_init(&T2, CC_TAMPS, 0, 12, 15, 12, 17, 0, "tijab");
599
dpd_contract442(&L2, &T2, &I, 3, 3, 1.0, 0.0);
602
dpd_buf4_init(&L2, CC_GLG, 0, 22, 28, 22, 28, 0, "LIjAb");
603
dpd_buf4_init(&T2, CC_TAMPS, 0, 22, 28, 22, 28, 0, "tIjAb");
604
dpd_contract442(&L2, &T2, &I, 3, 3, 1.0, 1.0);
610
/* LR_OO = LR1_OO + LR2_OO */
611
/* LR_oo = LR1_oo + LR2_oo */
612
/* LR_VV = LR1_VV + LR2_VV */
613
/* LR_vv = LR1_vv + LR2_vv */
615
dpd_file2_init(&I, EOM_TMP, S.irrep, 0, 0, "LR_OO");
616
dpd_file2_init(&LR1, EOM_TMP, S.irrep, 0, 0, "LR1_OO");
617
dpd_file2_init(&LR2, EOM_TMP, S.irrep, 0, 0, "LR2_OO");
618
dpd_file2_axpbycz(&LR1, &LR2, &I, 1.0, 1.0, 0.0);
619
dpd_file2_close(&LR2);
620
dpd_file2_close(&LR1);
624
dpd_file2_init(&I, EOM_TMP, S.irrep, 0, 0, "LR_oo");
625
dpd_file2_init(&LR1, EOM_TMP, S.irrep, 0, 0, "LR1_oo");
626
dpd_file2_init(&LR2, EOM_TMP, S.irrep, 0, 0, "LR2_oo");
627
dpd_file2_axpbycz(&LR1, &LR2, &I, 1.0, 1.0, 0.0);
628
dpd_file2_close(&LR2);
629
dpd_file2_close(&LR1);
633
dpd_file2_init(&I, EOM_TMP, S.irrep, 2, 2, "LR_oo");
634
dpd_file2_init(&LR1, EOM_TMP, S.irrep, 2, 2, "LR1_oo");
635
dpd_file2_init(&LR2, EOM_TMP, S.irrep, 2, 2, "LR2_oo");
636
dpd_file2_axpbycz(&LR1, &LR2, &I, 1.0, 1.0, 0.0);
637
dpd_file2_close(&LR2);
638
dpd_file2_close(&LR1);
642
dpd_file2_init(&I, EOM_TMP, S.irrep, 1, 1, "LR_VV");
643
dpd_file2_init(&LR1, EOM_TMP, S.irrep, 1, 1, "LR1_VV");
644
dpd_file2_init(&LR2, EOM_TMP, S.irrep, 1, 1, "LR2_VV");
645
dpd_file2_axpbycz(&LR1, &LR2, &I, 1.0, 1.0, 0.0);
646
dpd_file2_close(&LR2);
647
dpd_file2_close(&LR1);
651
dpd_file2_init(&I, EOM_TMP, S.irrep, 1, 1, "LR_vv");
652
dpd_file2_init(&LR1, EOM_TMP, S.irrep, 1, 1, "LR1_vv");
653
dpd_file2_init(&LR2, EOM_TMP, S.irrep, 1, 1, "LR2_vv");
654
dpd_file2_axpbycz(&LR1, &LR2, &I, 1.0, 1.0, 0.0);
655
dpd_file2_close(&LR2);
656
dpd_file2_close(&LR1);
660
dpd_file2_init(&I, EOM_TMP, S.irrep, 3, 3, "LR_vv");
661
dpd_file2_init(&LR1, EOM_TMP, S.irrep, 3, 3, "LR1_vv");
662
dpd_file2_init(&LR2, EOM_TMP, S.irrep, 3, 3, "LR2_vv");
663
dpd_file2_axpbycz(&LR1, &LR2, &I, 1.0, 1.0, 0.0);
664
dpd_file2_close(&LR2);
665
dpd_file2_close(&LR1);
669
/* LT_OO = LT1_OO + LT2_OO */
670
/* LT_oo = LT1_oo + LT2_oo */
672
dpd_file2_init(&I, EOM_TMP, 0, 0, 0, "LT_OO");
673
dpd_file2_init(<1, EOM_TMP, 0, 0, 0, "LT1_OO");
674
dpd_file2_init(<2, EOM_TMP, 0, 0, 0, "LT2_OO");
675
dpd_file2_axpbycz(<1, <2, &I, 1.0, 1.0, 0.0);
676
dpd_file2_close(<2);
677
dpd_file2_close(<1);
681
dpd_file2_init(&I, EOM_TMP, 0, 0, 0, "LT_oo");
682
dpd_file2_init(<1, EOM_TMP, 0, 0, 0, "LT1_oo");
683
dpd_file2_init(<2, EOM_TMP, 0, 0, 0, "LT2_oo");
684
dpd_file2_axpbycz(<1, <2, &I, 1.0, 1.0, 0.0);
685
dpd_file2_close(<2);
686
dpd_file2_close(<1);
690
dpd_file2_init(&I, EOM_TMP, 0, 2, 2, "LT_oo");
691
dpd_file2_init(<1, EOM_TMP, 0, 2, 2, "LT1_oo");
692
dpd_file2_init(<2, EOM_TMP, 0, 2, 2, "LT2_oo");
693
dpd_file2_axpbycz(<1, <2, &I, 1.0, 1.0, 0.0);
694
dpd_file2_close(<2);
695
dpd_file2_close(<1);
699
/* LT_VV = LT1_VV + LT2_VV */
700
/* LT_vv = LT1_vv + LT2_vv */
702
dpd_file2_init(&I, EOM_TMP, 0, 1, 1, "LT_VV");
703
dpd_file2_init(<1, EOM_TMP, 0, 1, 1, "LT1_VV");
704
dpd_file2_init(<2, EOM_TMP, 0, 1, 1, "LT2_VV");
705
dpd_file2_axpbycz(<1, <2, &I, 1.0, 1.0, 0.0);
706
dpd_file2_close(<2);
707
dpd_file2_close(<1);
711
dpd_file2_init(&I, EOM_TMP, 0, 1, 1, "LT_vv");
712
dpd_file2_init(<1, EOM_TMP, 0, 1, 1, "LT1_vv");
713
dpd_file2_init(<2, EOM_TMP, 0, 1, 1, "LT2_vv");
714
dpd_file2_axpbycz(<1, <2, &I, 1.0, 1.0, 0.0);
715
dpd_file2_close(<2);
716
dpd_file2_close(<1);
720
dpd_file2_init(&I, EOM_TMP, 0, 3, 3, "LT_vv");
721
dpd_file2_init(<1, EOM_TMP, 0, 3, 3, "LT1_vv");
722
dpd_file2_init(<2, EOM_TMP, 0, 3, 3, "LT2_vv");
723
dpd_file2_axpbycz(<1, <2, &I, 1.0, 1.0, 0.0);
724
dpd_file2_close(<2);
725
dpd_file2_close(<1);
732
}} // namespace psi::ccdensity