4
/* build one-electron intermediates for construction of excited state
5
density matrices - all contractions but L1*T2 are needed just to make
6
the excited state onepdm */
8
/* LR1_OO = LIE * RJE */
9
/* LR1_oo = Lie * Rje */
10
/* LR1_VV = LMA * RMB */
11
/* LR1_vv = Lma * Rmb */
12
/* LT1_OO = LIE * TJE */
13
/* LT1_oo = Lie * Tje */
14
/* LT1_VV = LMA * TMB */
15
/* LT1_vv = Lma * Tmb */
16
/* L2R1_OV = RME * LIMAE + Rme + LImAe */
17
/* L2R1_ov = Rme * Limae + RME + LiMaE */
18
/* L1R2_OV = LME * RIMAE + Lme * RImAe */
19
/* L1R2_ov = Lme * Rimae + LME * RiMaE */
20
/* L1T2_OV = LME * TIMAE + Lme * TImAe */
21
/* L1T2_ov = Lme * Timae + LME * TiMaE */
22
/* LR2_OO = 0.5 * LIMEF * RJMEF + LImEf * RJmEf */
23
/* LR2_oo = 0.5 * Limef * Rjmef + LiMeF * RjMeF */
24
/* LR2_VV = 0.5 * LMNEA * RMNEB + LmNeA * RmNeB */
25
/* LR2_vv = 0.5 * Lmnea * Rmneb + LMnEa * RMnEb */
26
/* LT2_OO = 0.5 * LIMEF * TJMEF + LImEf * TJmEf */
27
/* LT2_oo = 0.5 * Limef * Tjmef + LiMeF * TjMeF */
28
/* LT2_VV = 0.5 * LMNEA * TMNEB + LmNeA * TmNeB */
29
/* LT2_vv = 0.5 * Lmnea * Tmneb + LMnEa * TMnEb */
30
/* LR_OO = LR1_OO + LR2_OO */
31
/* LR_oo = LR1_oo + LR2_oo */
32
/* LR_VV = LR1_VV + LR2_VV */
33
/* LR_vv = LR1_vv + LR2_vv */
34
/* LT_OO = LT1_OO + LT2_OO */
35
/* LT_oo = LT1_oo + LT2_oo */
37
tauIJAB = tIJAB + 1.0 * (TIA * TJB - TIB * TJA)
38
tautIJAB = tIJAB + 0.5 * (TIA * TJB - TIB * TJA)
41
void x_oe_intermediates(struct RHO_Params rho_params)
43
dpdfile2 L1, R1, T1, I, LR1, LR2, LT1, LT2;
45
int L_irr, R_irr, G_irr;
48
L_irr = rho_params.L_irr;
49
R_irr = rho_params.R_irr;
50
G_irr = rho_params.G_irr;
51
if ( (params.ref == 0) || (params.ref == 1) ) rohf = 1;
53
/* LR1_OO(I,J) = LIE * RJE */
54
dpd_file2_init(&I, EOM_TMP, G_irr, 0, 0, "LR1_OO");
55
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "LIA");
56
dpd_file2_init(&R1, CC_GR, R_irr, 0, 1, "RIA");
57
dpd_contract222(&L1, &R1, &I, 0, 0, 1.0, 0.0);
62
/* LR1_oo(i,j) = Lia * Rje */
64
dpd_file2_init(&I, EOM_TMP, G_irr, 0, 0, "LR1_oo");
65
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "Lia");
66
dpd_file2_init(&R1, CC_GR, R_irr, 0, 1, "Ria");
67
dpd_contract222(&L1, &R1, &I, 0, 0, 1.0, 0.0);
73
dpd_file2_init(&I, EOM_TMP, G_irr, 2, 2, "LR1_oo");
74
dpd_file2_init(&L1, CC_GL, L_irr, 2, 3, "Lia");
75
dpd_file2_init(&R1, CC_GR, R_irr, 2, 3, "Ria");
76
dpd_contract222(&L1, &R1, &I, 0, 0, 1.0, 0.0);
82
/* LR1_VV(A,B) = LMA * RMB */
83
dpd_file2_init(&I, EOM_TMP, G_irr, 1, 1, "LR1_VV");
84
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "LIA");
85
dpd_file2_init(&R1, CC_GR, R_irr, 0, 1, "RIA");
86
dpd_contract222(&L1, &R1, &I, 1, 1, 1.0, 0.0);
91
/* LR1_vv(a,b) = Lma * Rmb */
93
dpd_file2_init(&I, EOM_TMP, G_irr, 1, 1, "LR1_vv");
94
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "Lia");
95
dpd_file2_init(&R1, CC_GR, R_irr, 0, 1, "Ria");
96
dpd_contract222(&L1, &R1, &I, 1, 1, 1.0, 0.0);
102
dpd_file2_init(&I, EOM_TMP, G_irr, 3, 3, "LR1_vv");
103
dpd_file2_init(&L1, CC_GL, L_irr, 2, 3, "Lia");
104
dpd_file2_init(&R1, CC_GR, R_irr, 2, 3, "Ria");
105
dpd_contract222(&L1, &R1, &I, 1, 1, 1.0, 0.0);
106
dpd_file2_close(&R1);
107
dpd_file2_close(&L1);
111
/* LT1_OO(I,J) = LIE * TJE */
112
dpd_file2_init(&I, EOM_TMP, L_irr, 0, 0, "LT1_OO");
113
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "LIA");
114
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
115
dpd_contract222(&L1, &T1, &I, 0, 0, 1.0, 0.0);
116
dpd_file2_close(&T1);
117
dpd_file2_close(&L1);
120
/* LT1_oo(i,j) = Lia * Rje */
122
dpd_file2_init(&I, EOM_TMP, L_irr, 0, 0, "LT1_oo");
123
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "Lia");
124
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
125
dpd_contract222(&L1, &T1, &I, 0, 0, 1.0, 0.0);
126
dpd_file2_close(&T1);
127
dpd_file2_close(&L1);
131
dpd_file2_init(&I, EOM_TMP, L_irr, 2, 2, "LT1_oo");
132
dpd_file2_init(&L1, CC_GL, L_irr, 2, 3, "Lia");
133
dpd_file2_init(&T1, CC_OEI, 0, 2, 3, "tia");
134
dpd_contract222(&L1, &T1, &I, 0, 0, 1.0, 0.0);
135
dpd_file2_close(&T1);
136
dpd_file2_close(&L1);
140
/* LT1_VV(A,B) = LMA * TMB */
141
dpd_file2_init(&I, EOM_TMP, L_irr, 1, 1, "LT1_VV");
142
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "LIA");
143
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
144
dpd_contract222(&L1, &T1, &I, 1, 1, 1.0, 0.0);
145
dpd_file2_close(&T1);
146
dpd_file2_close(&L1);
149
/* LT1_vv(a,b) = Lma * Tmb */
151
dpd_file2_init(&I, EOM_TMP, L_irr, 1, 1, "LT1_vv");
152
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "Lia");
153
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
154
dpd_contract222(&L1, &T1, &I, 1, 1, 1.0, 0.0);
155
dpd_file2_close(&T1);
156
dpd_file2_close(&L1);
160
dpd_file2_init(&I, EOM_TMP, L_irr, 3, 3, "LT1_vv");
161
dpd_file2_init(&L1, CC_GL, L_irr, 2, 3, "Lia");
162
dpd_file2_init(&T1, CC_OEI, 0, 2, 3, "tia");
163
dpd_contract222(&L1, &T1, &I, 1, 1, 1.0, 0.0);
164
dpd_file2_close(&T1);
165
dpd_file2_close(&L1);
169
/* L2R1_OV(I,A) = RME * LIMAE + Rme + LImAe */
171
dpd_file2_init(&I, EOM_TMP, G_irr, 0, 1, "L2R1_OV");
172
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 5, 2, 7, 0, "LIJAB");
173
dpd_file2_init(&R1, CC_GR, R_irr, 0, 1, "RIA");
174
dpd_dot24(&R1, &L2, &I, 0, 0, 1.0, 0.0);
175
dpd_file2_close(&R1);
177
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 5, 0, 5, 0, "LIjAb");
178
dpd_file2_init(&R1, CC_GR, R_irr, 0, 1, "Ria");
179
dpd_dot24(&R1, &L2, &I, 0, 0, 1.0, 1.0);
180
dpd_file2_close(&R1);
185
dpd_file2_init(&I, EOM_TMP, G_irr, 0, 1, "L2R1_OV");
186
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 5, 2, 7, 0, "LIJAB");
187
dpd_file2_init(&R1, CC_GR, R_irr, 0, 1, "RIA");
188
dpd_dot24(&R1, &L2, &I, 0, 0, 1.0, 0.0);
189
dpd_file2_close(&R1);
191
dpd_buf4_init(&L2, CC_GL, L_irr, 22, 28, 22, 28, 0, "LIjAb");
192
dpd_file2_init(&R1, CC_GR, R_irr, 2, 3, "Ria");
193
dpd_dot24(&R1, &L2, &I, 0, 0, 1.0, 1.0);
194
dpd_file2_close(&R1);
199
/* L2R1_OV(i,a) = Rme * Limae + RME + LiMaE */
202
dpd_file2_init(&I, EOM_TMP, G_irr, 0, 1, "L2R1_ov");
203
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 5, 2, 7, 0, "Lijab");
204
dpd_file2_init(&R1, CC_GR, R_irr, 0, 1, "Ria");
205
dpd_dot24(&R1, &L2, &I, 0, 0, 1.0, 0.0);
206
dpd_file2_close(&R1);
208
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 5, 0, 5, 0, "LiJaB");
209
dpd_file2_init(&R1, CC_GR, R_irr, 0, 1, "RIA");
210
dpd_dot24(&R1, &L2, &I, 0, 0, 1.0, 1.0);
211
dpd_file2_close(&R1);
216
dpd_file2_init(&I, EOM_TMP, G_irr, 2, 3, "L2R1_ov");
217
dpd_buf4_init(&L2, CC_GL, L_irr, 10, 15, 12, 17, 0, "Lijab");
218
dpd_file2_init(&R1, CC_GR, R_irr, 2, 3, "Ria");
219
dpd_dot24(&R1, &L2, &I, 0, 0, 1.0, 0.0);
220
dpd_file2_close(&R1);
222
dpd_buf4_init(&L2, CC_GL, L_irr, 23, 29, 23, 29, 0, "LiJaB");
223
dpd_file2_init(&R1, CC_GR, R_irr, 0, 1, "RIA");
224
dpd_dot24(&R1, &L2, &I, 0, 0, 1.0, 1.0);
225
dpd_file2_close(&R1);
230
/* L1R2_OV(I,A) = LME * RIMAE + Lme * RImAe */
232
dpd_file2_init(&I, EOM_TMP, G_irr, 0, 1, "L1R2_OV");
233
dpd_buf4_init(&R2, CC_GR, R_irr, 0, 5, 2, 7, 0, "RIJAB");
234
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "LIA");
235
dpd_dot24(&L1, &R2, &I, 0, 0, 1.0, 0.0);
236
dpd_file2_close(&L1);
238
dpd_buf4_init(&R2, CC_GR, R_irr, 0, 5, 0, 5, 0, "RIjAb");
239
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "Lia");
240
dpd_dot24(&L1, &R2, &I, 0, 0, 1.0, 1.0);
241
dpd_file2_close(&L1);
246
dpd_file2_init(&I, EOM_TMP, G_irr, 0, 1, "L1R2_OV");
247
dpd_buf4_init(&R2, CC_GR, R_irr, 0, 5, 2, 7, 0, "RIJAB");
248
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "LIA");
249
dpd_dot24(&L1, &R2, &I, 0, 0, 1.0, 0.0);
250
dpd_file2_close(&L1);
252
dpd_buf4_init(&R2, CC_GR, R_irr, 22, 28, 22, 28, 0, "RIjAb");
253
dpd_file2_init(&L1, CC_GL, L_irr, 2, 3, "Lia");
254
dpd_dot24(&L1, &R2, &I, 0, 0, 1.0, 1.0);
255
dpd_file2_close(&L1);
260
/* L1R2_ov(i,a) = Lme * Rimae + LME * RiMaE */
262
dpd_file2_init(&I, EOM_TMP, G_irr, 0, 1, "L1R2_ov");
263
dpd_buf4_init(&R2, CC_GR, R_irr, 0, 5, 2, 7, 0, "Rijab");
264
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "Lia");
265
dpd_dot24(&L1, &R2, &I, 0, 0, 1.0, 0.0);
266
dpd_file2_close(&L1);
268
dpd_buf4_init(&R2, CC_GR, R_irr, 0, 5, 0, 5, 0, "RiJaB");
269
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "LIA");
270
dpd_dot24(&L1, &R2, &I, 0, 0, 1.0, 1.0);
271
dpd_file2_close(&L1);
276
dpd_file2_init(&I, EOM_TMP, G_irr, 2, 3, "L1R2_ov");
277
dpd_buf4_init(&R2, CC_GR, R_irr, 10, 15, 12, 17, 0, "Rijab");
278
dpd_file2_init(&L1, CC_GL, L_irr, 2, 3, "Lia");
279
dpd_dot24(&L1, &R2, &I, 0, 0, 1.0, 0.0);
280
dpd_file2_close(&L1);
282
dpd_buf4_init(&R2, CC_GR, R_irr, 23, 29, 23, 29, 0, "RiJaB");
283
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "LIA");
284
dpd_dot24(&L1, &R2, &I, 0, 0, 1.0, 1.0);
285
dpd_file2_close(&L1);
290
/* L1T2_OV = LME * TIMAE + Lme * TImAe */
292
dpd_file2_init(&I, EOM_TMP, L_irr, 0, 1, "L1T2_OV");
293
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 2, 7, 0, "tIJAB");
294
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "LIA");
295
dpd_dot24(&L1, &T2, &I, 0, 0, 1.0, 0.0);
296
dpd_file2_close(&L1);
298
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tIjAb");
299
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "Lia");
300
dpd_dot24(&L1, &T2, &I, 0, 0, 1.0, 1.0);
301
dpd_file2_close(&L1);
306
dpd_file2_init(&I, EOM_TMP, L_irr, 0, 1, "L1T2_OV");
307
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 2, 7, 0, "tIJAB");
308
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "LIA");
309
dpd_dot24(&L1, &T2, &I, 0, 0, 1.0, 0.0);
310
dpd_file2_close(&L1);
312
dpd_buf4_init(&T2, CC_TAMPS, 0, 22, 28, 22, 28, 0, "tIjAb");
313
dpd_file2_init(&L1, CC_GL, L_irr, 2, 3, "Lia");
314
dpd_dot24(&L1, &T2, &I, 0, 0, 1.0, 1.0);
315
dpd_file2_close(&L1);
320
/* L1T2_ov = Lme * Timae + LME * TiMaE */
323
dpd_file2_init(&I, EOM_TMP, L_irr, 0, 1, "L1T2_ov");
324
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 2, 7, 0, "tijab");
325
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "Lia");
326
dpd_dot24(&L1, &T2, &I, 0, 0, 1.0, 0.0);
327
dpd_file2_close(&L1);
329
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tiJaB");
330
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "LIA");
331
dpd_dot24(&L1, &T2, &I, 0, 0, 1.0, 1.0);
332
dpd_file2_close(&L1);
337
dpd_file2_init(&I, EOM_TMP, L_irr, 2, 3, "L1T2_ov");
338
dpd_buf4_init(&T2, CC_TAMPS, 0, 10, 15, 12, 17, 0, "tijab");
339
dpd_file2_init(&L1, CC_GL, L_irr, 2, 3, "Lia");
340
dpd_dot24(&L1, &T2, &I, 0, 0, 1.0, 0.0);
341
dpd_file2_close(&L1);
343
dpd_buf4_init(&T2, CC_TAMPS, 0, 23, 29, 23, 29, 0, "tiJaB");
344
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "LIA");
345
dpd_dot24(&L1, &T2, &I, 0, 0, 1.0, 1.0);
346
dpd_file2_close(&L1);
351
/* LR2_OO(I,J) = 0.5 * LIMEF * RJMEF + LImEf * RJmEf */
353
dpd_file2_init(&I, EOM_TMP, G_irr, 0, 0, "LR2_OO");
354
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 7, 2, 7, 0, "LIJAB");
355
dpd_buf4_init(&R2, CC_GR, R_irr, 0, 7, 2, 7, 0, "RIJAB");
356
dpd_contract442(&L2, &R2, &I, 0, 0, 1.0, 0.0);
359
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 5, 0, 5, 0, "LIjAb");
360
dpd_buf4_init(&R2, CC_GR, R_irr, 0, 5, 0, 5, 0, "RIjAb");
361
dpd_contract442(&L2, &R2, &I, 0, 0, 1.0, 1.0);
367
dpd_file2_init(&I, EOM_TMP, G_irr, 0, 0, "LR2_OO");
368
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 7, 2, 7, 0, "LIJAB");
369
dpd_buf4_init(&R2, CC_GR, R_irr, 0, 7, 2, 7, 0, "RIJAB");
370
dpd_contract442(&L2, &R2, &I, 0, 0, 1.0, 0.0);
373
dpd_buf4_init(&L2, CC_GL, L_irr, 22, 28, 22, 28, 0, "LIjAb");
374
dpd_buf4_init(&R2, CC_GR, R_irr, 22, 28, 22, 28, 0, "RIjAb");
375
dpd_contract442(&L2, &R2, &I, 0, 0, 1.0, 1.0);
381
/* LR2_oo(i,j) = 0.5 * Limef * Rjmef + LiMeF * RjMeF */
383
dpd_file2_init(&I, EOM_TMP, G_irr, 0, 0, "LR2_oo");
384
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 7, 2, 7, 0, "Lijab");
385
dpd_buf4_init(&R2, CC_GR, R_irr, 0, 7, 2, 7, 0, "Rijab");
386
dpd_contract442(&L2, &R2, &I, 0, 0, 1.0, 0.0);
389
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 5, 0, 5, 0, "LiJaB");
390
dpd_buf4_init(&R2, CC_GR, R_irr, 0, 5, 0, 5, 0, "RiJaB");
391
dpd_contract442(&L2, &R2, &I, 0, 0, 1.0, 1.0);
397
dpd_file2_init(&I, EOM_TMP, G_irr, 2, 2, "LR2_oo");
398
dpd_buf4_init(&L2, CC_GL, L_irr, 10, 17, 12, 17, 0, "Lijab");
399
dpd_buf4_init(&R2, CC_GR, R_irr, 10, 17, 12, 17, 0, "Rijab");
400
dpd_contract442(&L2, &R2, &I, 0, 0, 1.0, 0.0);
403
dpd_buf4_init(&L2, CC_GL, L_irr, 23, 29, 23, 29, 0, "LiJaB");
404
dpd_buf4_init(&R2, CC_GR, R_irr, 23, 29, 23, 29, 0, "RiJaB");
405
dpd_contract442(&L2, &R2, &I, 0, 0, 1.0, 1.0);
411
/* LR2_VV(A,B) = 0.5 * LMNEA * RMNEB + LmNeA * RmNeB */
413
dpd_file2_init(&I, EOM_TMP, G_irr, 1, 1, "LR2_VV");
414
dpd_buf4_init(&L2, CC_GL, L_irr, 2, 5, 2, 7, 0, "LIJAB");
415
dpd_buf4_init(&R2, CC_GR, R_irr, 2, 5, 2, 7, 0, "RIJAB");
416
dpd_contract442(&L2, &R2, &I, 3, 3, 1.0, 0.0);
419
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 5, 0, 5, 0, "LiJaB");
420
dpd_buf4_init(&R2, CC_GR, R_irr, 0, 5, 0, 5, 0, "RiJaB");
421
dpd_contract442(&L2, &R2, &I, 3, 3, 1.0, 1.0);
427
dpd_file2_init(&I, EOM_TMP, G_irr, 1, 1, "LR2_VV");
428
dpd_buf4_init(&L2, CC_GL, L_irr, 2, 5, 2, 7, 0, "LIJAB");
429
dpd_buf4_init(&R2, CC_GR, R_irr, 2, 5, 2, 7, 0, "RIJAB");
430
dpd_contract442(&L2, &R2, &I, 3, 3, 1.0, 0.0);
433
dpd_buf4_init(&L2, CC_GL, L_irr, 23, 29, 23, 29, 0, "LiJaB");
434
dpd_buf4_init(&R2, CC_GR, R_irr, 23, 29, 23, 29, 0, "RiJaB");
435
dpd_contract442(&L2, &R2, &I, 3, 3, 1.0, 1.0);
441
/* LR2_vv(a,b) = 0.5 * Lmnea * Rmneb + LMnEa * RMnEb */
443
dpd_file2_init(&I, EOM_TMP, G_irr, 1, 1, "LR2_vv");
444
dpd_buf4_init(&L2, CC_GL, L_irr, 2, 5, 2, 7, 0, "Lijab");
445
dpd_buf4_init(&R2, CC_GR, R_irr, 2, 5, 2, 7, 0, "Rijab");
446
dpd_contract442(&L2, &R2, &I, 3, 3, 1.0, 0.0);
449
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 5, 0, 5, 0, "LIjAb");
450
dpd_buf4_init(&R2, CC_GR, R_irr, 0, 5, 0, 5, 0, "RIjAb");
451
dpd_contract442(&L2, &R2, &I, 3, 3, 1.0, 1.0);
457
dpd_file2_init(&I, EOM_TMP, G_irr, 3, 3, "LR2_vv");
458
dpd_buf4_init(&L2, CC_GL, L_irr, 12, 15, 12, 17, 0, "Lijab");
459
dpd_buf4_init(&R2, CC_GR, R_irr, 12, 15, 12, 17, 0, "Rijab");
460
dpd_contract442(&L2, &R2, &I, 3, 3, 1.0, 0.0);
463
dpd_buf4_init(&L2, CC_GL, L_irr, 22, 28, 22, 28, 0, "LIjAb");
464
dpd_buf4_init(&R2, CC_GR, R_irr, 22, 28, 22, 28, 0, "RIjAb");
465
dpd_contract442(&L2, &R2, &I, 3, 3, 1.0, 1.0);
471
/* LT2_OO(I,J) = 0.5 * LIMEF * TJMEF + LImEf * TJmEf */
473
dpd_file2_init(&I, EOM_TMP, L_irr, 0, 0, "LT2_OO");
474
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 7, 2, 7, 0, "LIJAB");
475
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 7, 2, 7, 0, "tIJAB");
476
dpd_contract442(&L2, &T2, &I, 0, 0, 1.0, 0.0);
479
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 5, 0, 5, 0, "LIjAb");
480
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tIjAb");
481
dpd_contract442(&L2, &T2, &I, 0, 0, 1.0, 1.0);
487
dpd_file2_init(&I, EOM_TMP, L_irr, 0, 0, "LT2_OO");
488
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 7, 2, 7, 0, "LIJAB");
489
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 7, 2, 7, 0, "tIJAB");
490
dpd_contract442(&L2, &T2, &I, 0, 0, 1.0, 0.0);
493
dpd_buf4_init(&L2, CC_GL, L_irr, 22, 28, 22, 28, 0, "LIjAb");
494
dpd_buf4_init(&T2, CC_TAMPS, 0, 22, 28, 22, 28, 0, "tIjAb");
495
dpd_contract442(&L2, &T2, &I, 0, 0, 1.0, 1.0);
501
/* LT2_oo(i,j) = 0.5 * Limef * Tjmef + LiMeF * TjMeF */
503
dpd_file2_init(&I, EOM_TMP, L_irr, 0, 0, "LT2_oo");
504
dpd_buf4_init(&L2, CC_GL, L_irr, 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_GL, L_irr, 0, 5, 0, 5, 0, "LiJaB");
510
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tiJaB");
511
dpd_contract442(&L2, &T2, &I, 0, 0, 1.0, 1.0);
517
dpd_file2_init(&I, EOM_TMP, L_irr, 2, 2, "LT2_oo");
518
dpd_buf4_init(&L2, CC_GL, L_irr, 10, 17, 12, 17, 0, "Lijab");
519
dpd_buf4_init(&T2, CC_TAMPS, 0, 10, 17, 12, 17, 0, "tijab");
520
dpd_contract442(&L2, &T2, &I, 0, 0, 1.0, 0.0);
523
dpd_buf4_init(&L2, CC_GL, L_irr, 23, 29, 23, 29, 0, "LiJaB");
524
dpd_buf4_init(&T2, CC_TAMPS, 0, 23, 29, 23, 29, 0, "tiJaB");
525
dpd_contract442(&L2, &T2, &I, 0, 0, 1.0, 1.0);
531
/* LT2_VV(A,B) = 0.5 * LMNEA * TMNEB + LmNeA * TmNeB */
533
dpd_file2_init(&I, EOM_TMP, L_irr, 1, 1, "LT2_VV");
534
dpd_buf4_init(&L2, CC_GL, L_irr, 2, 5, 2, 7, 0, "LIJAB");
535
dpd_buf4_init(&T2, CC_TAMPS, 0, 2, 5, 2, 7, 0, "tIJAB");
536
dpd_contract442(&L2, &T2, &I, 3, 3, 1.0, 0.0);
539
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 5, 0, 5, 0, "LiJaB");
540
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tiJaB");
541
dpd_contract442(&L2, &T2, &I, 3, 3, 1.0, 1.0);
547
dpd_file2_init(&I, EOM_TMP, L_irr, 1, 1, "LT2_VV");
548
dpd_buf4_init(&L2, CC_GL, L_irr, 2, 5, 2, 7, 0, "LIJAB");
549
dpd_buf4_init(&T2, CC_TAMPS, 0, 2, 5, 2, 7, 0, "tIJAB");
550
dpd_contract442(&L2, &T2, &I, 3, 3, 1.0, 0.0);
553
dpd_buf4_init(&L2, CC_GL, L_irr, 23, 29, 23, 29, 0, "LiJaB");
554
dpd_buf4_init(&T2, CC_TAMPS, 0, 23, 29, 23, 29, 0, "tiJaB");
555
dpd_contract442(&L2, &T2, &I, 3, 3, 1.0, 1.0);
561
/* LT2_vv(a,b) = 0.5 * Lmnea * Tmneb + LMnEa * TMnEb */
563
dpd_file2_init(&I, EOM_TMP, L_irr, 1, 1, "LT2_vv");
564
dpd_buf4_init(&L2, CC_GL, L_irr, 2, 5, 2, 7, 0, "Lijab");
565
dpd_buf4_init(&T2, CC_TAMPS, 0, 2, 5, 2, 7, 0, "tijab");
566
dpd_contract442(&L2, &T2, &I, 3, 3, 1.0, 0.0);
569
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 5, 0, 5, 0, "LIjAb");
570
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tIjAb");
571
dpd_contract442(&L2, &T2, &I, 3, 3, 1.0, 1.0);
577
dpd_file2_init(&I, EOM_TMP, L_irr, 3, 3, "LT2_vv");
578
dpd_buf4_init(&L2, CC_GL, L_irr, 12, 15, 12, 17, 0, "Lijab");
579
dpd_buf4_init(&T2, CC_TAMPS, 0, 12, 15, 12, 17, 0, "tijab");
580
dpd_contract442(&L2, &T2, &I, 3, 3, 1.0, 0.0);
583
dpd_buf4_init(&L2, CC_GL, L_irr, 22, 28, 22, 28, 0, "LIjAb");
584
dpd_buf4_init(&T2, CC_TAMPS, 0, 22, 28, 22, 28, 0, "tIjAb");
585
dpd_contract442(&L2, &T2, &I, 3, 3, 1.0, 1.0);
591
/* LR_OO = LR1_OO + LR2_OO */
592
/* LR_oo = LR1_oo + LR2_oo */
593
/* LR_VV = LR1_VV + LR2_VV */
594
/* LR_vv = LR1_vv + LR2_vv */
595
dpd_file2_init(&I, EOM_TMP, G_irr, 0, 0, "LR_OO");
596
dpd_file2_init(&LR1, EOM_TMP, G_irr, 0, 0, "LR1_OO");
597
dpd_file2_init(&LR2, EOM_TMP, G_irr, 0, 0, "LR2_OO");
598
dpd_file2_axpbycz(&LR1, &LR2, &I, 1.0, 1.0, 0.0);
599
dpd_file2_close(&LR2);
600
dpd_file2_close(&LR1);
604
dpd_file2_init(&I, EOM_TMP, G_irr, 0, 0, "LR_oo");
605
dpd_file2_init(&LR1, EOM_TMP, G_irr, 0, 0, "LR1_oo");
606
dpd_file2_init(&LR2, EOM_TMP, G_irr, 0, 0, "LR2_oo");
607
dpd_file2_axpbycz(&LR1, &LR2, &I, 1.0, 1.0, 0.0);
608
dpd_file2_close(&LR2);
609
dpd_file2_close(&LR1);
613
dpd_file2_init(&I, EOM_TMP, G_irr, 2, 2, "LR_oo");
614
dpd_file2_init(&LR1, EOM_TMP, G_irr, 2, 2, "LR1_oo");
615
dpd_file2_init(&LR2, EOM_TMP, G_irr, 2, 2, "LR2_oo");
616
dpd_file2_axpbycz(&LR1, &LR2, &I, 1.0, 1.0, 0.0);
617
dpd_file2_close(&LR2);
618
dpd_file2_close(&LR1);
622
dpd_file2_init(&I, EOM_TMP, G_irr, 1, 1, "LR_VV");
623
dpd_file2_init(&LR1, EOM_TMP, G_irr, 1, 1, "LR1_VV");
624
dpd_file2_init(&LR2, EOM_TMP, G_irr, 1, 1, "LR2_VV");
625
dpd_file2_axpbycz(&LR1, &LR2, &I, 1.0, 1.0, 0.0);
626
dpd_file2_close(&LR2);
627
dpd_file2_close(&LR1);
631
dpd_file2_init(&I, EOM_TMP, G_irr, 1, 1, "LR_vv");
632
dpd_file2_init(&LR1, EOM_TMP, G_irr, 1, 1, "LR1_vv");
633
dpd_file2_init(&LR2, EOM_TMP, G_irr, 1, 1, "LR2_vv");
634
dpd_file2_axpbycz(&LR1, &LR2, &I, 1.0, 1.0, 0.0);
635
dpd_file2_close(&LR2);
636
dpd_file2_close(&LR1);
640
dpd_file2_init(&I, EOM_TMP, G_irr, 3, 3, "LR_vv");
641
dpd_file2_init(&LR1, EOM_TMP, G_irr, 3, 3, "LR1_vv");
642
dpd_file2_init(&LR2, EOM_TMP, G_irr, 3, 3, "LR2_vv");
643
dpd_file2_axpbycz(&LR1, &LR2, &I, 1.0, 1.0, 0.0);
644
dpd_file2_close(&LR2);
645
dpd_file2_close(&LR1);
649
/* LT_OO = LT1_OO + LT2_OO */
650
/* LT_oo = LT1_oo + LT2_oo */
651
dpd_file2_init(&I, EOM_TMP, L_irr, 0, 0, "LT_OO");
652
dpd_file2_init(<1, EOM_TMP, L_irr, 0, 0, "LT1_OO");
653
dpd_file2_init(<2, EOM_TMP, L_irr, 0, 0, "LT2_OO");
654
dpd_file2_axpbycz(<1, <2, &I, 1.0, 1.0, 0.0);
655
dpd_file2_close(<2);
656
dpd_file2_close(<1);
660
dpd_file2_init(&I, EOM_TMP, L_irr, 0, 0, "LT_oo");
661
dpd_file2_init(<1, EOM_TMP, L_irr, 0, 0, "LT1_oo");
662
dpd_file2_init(<2, EOM_TMP, L_irr, 0, 0, "LT2_oo");
663
dpd_file2_axpbycz(<1, <2, &I, 1.0, 1.0, 0.0);
664
dpd_file2_close(<2);
665
dpd_file2_close(<1);
669
dpd_file2_init(&I, EOM_TMP, L_irr, 2, 2, "LT_oo");
670
dpd_file2_init(<1, EOM_TMP, L_irr, 2, 2, "LT1_oo");
671
dpd_file2_init(<2, EOM_TMP, L_irr, 2, 2, "LT2_oo");
672
dpd_file2_axpbycz(<1, <2, &I, 1.0, 1.0, 0.0);
673
dpd_file2_close(<2);
674
dpd_file2_close(<1);
678
/* LT_VV = LT1_VV + LT2_VV */
679
/* LT_vv = LT1_vv + LT2_vv */
680
dpd_file2_init(&I, EOM_TMP, L_irr, 1, 1, "LT_VV");
681
dpd_file2_init(<1, EOM_TMP, L_irr, 1, 1, "LT1_VV");
682
dpd_file2_init(<2, EOM_TMP, L_irr, 1, 1, "LT2_VV");
683
dpd_file2_axpbycz(<1, <2, &I, 1.0, 1.0, 0.0);
684
dpd_file2_close(<2);
685
dpd_file2_close(<1);
689
dpd_file2_init(&I, EOM_TMP, L_irr, 1, 1, "LT_vv");
690
dpd_file2_init(<1, EOM_TMP, L_irr, 1, 1, "LT1_vv");
691
dpd_file2_init(<2, EOM_TMP, L_irr, 1, 1, "LT2_vv");
692
dpd_file2_axpbycz(<1, <2, &I, 1.0, 1.0, 0.0);
693
dpd_file2_close(<2);
694
dpd_file2_close(<1);
698
dpd_file2_init(&I, EOM_TMP, L_irr, 3, 3, "LT_vv");
699
dpd_file2_init(<1, EOM_TMP, L_irr, 3, 3, "LT1_vv");
700
dpd_file2_init(<2, EOM_TMP, L_irr, 3, 3, "LT2_vv");
701
dpd_file2_axpbycz(<1, <2, &I, 1.0, 1.0, 0.0);
702
dpd_file2_close(<2);
703
dpd_file2_close(<1);