4
/* this function builds only RHF one-electron intermediates if params.ref == 0
5
these are used for xi amplitude construction. These quantities will have to be
6
overwritten by x_oe_intermediates() until the excited state density code gets
7
spin-adapted for RHF functions as well. At that time, x_oe_intermediates()
8
should be replaced by only this function. */
10
void x_oe_intermediates_rhf(struct RHO_Params rho_params)
12
dpdfile2 L1, R1, T1, I, LR1, LR2, LT1, LT2;
14
int L_irr, R_irr, G_irr;
18
L_irr = rho_params.L_irr;
19
R_irr = rho_params.R_irr;
20
G_irr = rho_params.G_irr;
22
if (params.ref == 0) rhf = 1;
23
else if (params.ref == 1) rohf = 1;
24
else if (params.ref == 2) uhf = 1;
26
/* LR1_OO(I,J) = LIE * RJE */
27
dpd_file2_init(&I, EOM_TMP, G_irr, 0, 0, "LR1_OO");
28
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "LIA");
29
dpd_file2_init(&R1, CC_GR, R_irr, 0, 1, "RIA");
30
dpd_contract222(&L1, &R1, &I, 0, 0, 1.0, 0.0);
35
/* LR1_oo(i,j) = Lia * Rje */
37
dpd_file2_init(&I, EOM_TMP, G_irr, 0, 0, "LR1_oo");
38
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "Lia");
39
dpd_file2_init(&R1, CC_GR, R_irr, 0, 1, "Ria");
40
dpd_contract222(&L1, &R1, &I, 0, 0, 1.0, 0.0);
46
dpd_file2_init(&I, EOM_TMP, G_irr, 2, 2, "LR1_oo");
47
dpd_file2_init(&L1, CC_GL, L_irr, 2, 3, "Lia");
48
dpd_file2_init(&R1, CC_GR, R_irr, 2, 3, "Ria");
49
dpd_contract222(&L1, &R1, &I, 0, 0, 1.0, 0.0);
55
/* LR1_VV(A,B) = LMA * RMB */
56
dpd_file2_init(&I, EOM_TMP, G_irr, 1, 1, "LR1_VV");
57
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "LIA");
58
dpd_file2_init(&R1, CC_GR, R_irr, 0, 1, "RIA");
59
dpd_contract222(&L1, &R1, &I, 1, 1, 1.0, 0.0);
64
/* LR1_vv(a,b) = Lma * Rmb */
66
dpd_file2_init(&I, EOM_TMP, G_irr, 1, 1, "LR1_vv");
67
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "Lia");
68
dpd_file2_init(&R1, CC_GR, R_irr, 0, 1, "Ria");
69
dpd_contract222(&L1, &R1, &I, 1, 1, 1.0, 0.0);
75
dpd_file2_init(&I, EOM_TMP, G_irr, 3, 3, "LR1_vv");
76
dpd_file2_init(&L1, CC_GL, L_irr, 2, 3, "Lia");
77
dpd_file2_init(&R1, CC_GR, R_irr, 2, 3, "Ria");
78
dpd_contract222(&L1, &R1, &I, 1, 1, 1.0, 0.0);
84
/* LT1_OO(I,J) = LIE * TJE */
85
dpd_file2_init(&I, EOM_TMP, L_irr, 0, 0, "LT1_OO");
86
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "LIA");
87
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
88
dpd_contract222(&L1, &T1, &I, 0, 0, 1.0, 0.0);
93
/* LT1_oo(i,j) = Lia * Rje */
95
dpd_file2_init(&I, EOM_TMP, L_irr, 0, 0, "LT1_oo");
96
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "Lia");
97
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
98
dpd_contract222(&L1, &T1, &I, 0, 0, 1.0, 0.0);
100
dpd_file2_close(&L1);
104
dpd_file2_init(&I, EOM_TMP, L_irr, 2, 2, "LT1_oo");
105
dpd_file2_init(&L1, CC_GL, L_irr, 2, 3, "Lia");
106
dpd_file2_init(&T1, CC_OEI, 0, 2, 3, "tia");
107
dpd_contract222(&L1, &T1, &I, 0, 0, 1.0, 0.0);
108
dpd_file2_close(&T1);
109
dpd_file2_close(&L1);
113
/* LT1_VV(A,B) = LMA * TMB */
114
dpd_file2_init(&I, EOM_TMP, L_irr, 1, 1, "LT1_VV");
115
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "LIA");
116
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
117
dpd_contract222(&L1, &T1, &I, 1, 1, 1.0, 0.0);
118
dpd_file2_close(&T1);
119
dpd_file2_close(&L1);
122
/* LT1_vv(a,b) = Lma * Tmb */
124
dpd_file2_init(&I, EOM_TMP, L_irr, 1, 1, "LT1_vv");
125
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "Lia");
126
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
127
dpd_contract222(&L1, &T1, &I, 1, 1, 1.0, 0.0);
128
dpd_file2_close(&T1);
129
dpd_file2_close(&L1);
133
dpd_file2_init(&I, EOM_TMP, L_irr, 3, 3, "LT1_vv");
134
dpd_file2_init(&L1, CC_GL, L_irr, 2, 3, "Lia");
135
dpd_file2_init(&T1, CC_OEI, 0, 2, 3, "tia");
136
dpd_contract222(&L1, &T1, &I, 1, 1, 1.0, 0.0);
137
dpd_file2_close(&T1);
138
dpd_file2_close(&L1);
142
/* L2R1_OV(I,A) = RME * LIMAE + Rme + LImAe */
144
dpd_file2_init(&I, EOM_TMP, G_irr, 0, 1, "L2R1_OV");
145
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 5, 0, 5, 0, "2LIjAb - LIjbA");
146
dpd_file2_init(&R1, CC_GR, R_irr, 0, 1, "RIA");
147
dpd_dot24(&R1, &L2, &I, 0, 0, 1.0, 0.0);
148
dpd_file2_close(&R1);
153
dpd_file2_init(&I, EOM_TMP, G_irr, 0, 1, "L2R1_OV");
154
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 5, 2, 7, 0, "LIJAB");
155
dpd_file2_init(&R1, CC_GR, R_irr, 0, 1, "RIA");
156
dpd_dot24(&R1, &L2, &I, 0, 0, 1.0, 0.0);
157
dpd_file2_close(&R1);
159
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 5, 0, 5, 0, "LIjAb");
160
dpd_file2_init(&R1, CC_GR, R_irr, 0, 1, "Ria");
161
dpd_dot24(&R1, &L2, &I, 0, 0, 1.0, 1.0);
162
dpd_file2_close(&R1);
167
dpd_file2_init(&I, EOM_TMP, G_irr, 0, 1, "L2R1_OV");
168
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 5, 2, 7, 0, "LIJAB");
169
dpd_file2_init(&R1, CC_GR, R_irr, 0, 1, "RIA");
170
dpd_dot24(&R1, &L2, &I, 0, 0, 1.0, 0.0);
171
dpd_file2_close(&R1);
173
dpd_buf4_init(&L2, CC_GL, L_irr, 22, 28, 22, 28, 0, "LIjAb");
174
dpd_file2_init(&R1, CC_GR, R_irr, 2, 3, "Ria");
175
dpd_dot24(&R1, &L2, &I, 0, 0, 1.0, 1.0);
176
dpd_file2_close(&R1);
181
/* L2R1_OV(i,a) = Rme * Limae + RME + LiMaE */
183
dpd_file2_init(&I, EOM_TMP, G_irr, 0, 1, "L2R1_ov");
184
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 5, 2, 7, 0, "Lijab");
185
dpd_file2_init(&R1, CC_GR, R_irr, 0, 1, "Ria");
186
dpd_dot24(&R1, &L2, &I, 0, 0, 1.0, 0.0);
187
dpd_file2_close(&R1);
189
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 5, 0, 5, 0, "LiJaB");
190
dpd_file2_init(&R1, CC_GR, R_irr, 0, 1, "RIA");
191
dpd_dot24(&R1, &L2, &I, 0, 0, 1.0, 1.0);
192
dpd_file2_close(&R1);
197
dpd_file2_init(&I, EOM_TMP, G_irr, 2, 3, "L2R1_ov");
198
dpd_buf4_init(&L2, CC_GL, L_irr, 10, 15, 12, 17, 0, "Lijab");
199
dpd_file2_init(&R1, CC_GR, R_irr, 2, 3, "Ria");
200
dpd_dot24(&R1, &L2, &I, 0, 0, 1.0, 0.0);
201
dpd_file2_close(&R1);
203
dpd_buf4_init(&L2, CC_GL, L_irr, 23, 29, 23, 29, 0, "LiJaB");
204
dpd_file2_init(&R1, CC_GR, R_irr, 0, 1, "RIA");
205
dpd_dot24(&R1, &L2, &I, 0, 0, 1.0, 1.0);
206
dpd_file2_close(&R1);
211
/* L1R2_OV(I,A) = LME * RIMAE + Lme * RImAe */
213
dpd_file2_init(&I, EOM_TMP, G_irr, 0, 1, "L1R2_OV");
214
dpd_buf4_init(&R2, CC_GR, R_irr, 0, 5, 0, 5, 0, "2RIjAb - RIjbA");
215
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "LIA");
216
dpd_dot24(&L1, &R2, &I, 0, 0, 1.0, 0.0);
217
dpd_file2_close(&L1);
222
dpd_file2_init(&I, EOM_TMP, G_irr, 0, 1, "L1R2_OV");
223
dpd_buf4_init(&R2, CC_GR, R_irr, 0, 5, 2, 7, 0, "RIJAB");
224
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "LIA");
225
dpd_dot24(&L1, &R2, &I, 0, 0, 1.0, 0.0);
226
dpd_file2_close(&L1);
228
dpd_buf4_init(&R2, CC_GR, R_irr, 0, 5, 0, 5, 0, "RIjAb");
229
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "Lia");
230
dpd_dot24(&L1, &R2, &I, 0, 0, 1.0, 1.0);
231
dpd_file2_close(&L1);
236
dpd_file2_init(&I, EOM_TMP, G_irr, 0, 1, "L1R2_OV");
237
dpd_buf4_init(&R2, CC_GR, R_irr, 0, 5, 2, 7, 0, "RIJAB");
238
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "LIA");
239
dpd_dot24(&L1, &R2, &I, 0, 0, 1.0, 0.0);
240
dpd_file2_close(&L1);
242
dpd_buf4_init(&R2, CC_GR, R_irr, 22, 28, 22, 28, 0, "RIjAb");
243
dpd_file2_init(&L1, CC_GL, L_irr, 2, 3, "Lia");
244
dpd_dot24(&L1, &R2, &I, 0, 0, 1.0, 1.0);
245
dpd_file2_close(&L1);
250
/* L1R2_ov(i,a) = Lme * Rimae + LME * RiMaE */
252
dpd_file2_init(&I, EOM_TMP, G_irr, 0, 1, "L1R2_ov");
253
dpd_buf4_init(&R2, CC_GR, R_irr, 0, 5, 2, 7, 0, "Rijab");
254
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "Lia");
255
dpd_dot24(&L1, &R2, &I, 0, 0, 1.0, 0.0);
256
dpd_file2_close(&L1);
258
dpd_buf4_init(&R2, CC_GR, R_irr, 0, 5, 0, 5, 0, "RiJaB");
259
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "LIA");
260
dpd_dot24(&L1, &R2, &I, 0, 0, 1.0, 1.0);
261
dpd_file2_close(&L1);
266
dpd_file2_init(&I, EOM_TMP, G_irr, 2, 3, "L1R2_ov");
267
dpd_buf4_init(&R2, CC_GR, R_irr, 10, 15, 12, 17, 0, "Rijab");
268
dpd_file2_init(&L1, CC_GL, L_irr, 2, 3, "Lia");
269
dpd_dot24(&L1, &R2, &I, 0, 0, 1.0, 0.0);
270
dpd_file2_close(&L1);
272
dpd_buf4_init(&R2, CC_GR, R_irr, 23, 29, 23, 29, 0, "RiJaB");
273
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "LIA");
274
dpd_dot24(&L1, &R2, &I, 0, 0, 1.0, 1.0);
275
dpd_file2_close(&L1);
280
/* L1T2_OV = LME * TIMAE + Lme * TImAe */
282
dpd_file2_init(&I, EOM_TMP, L_irr, 0, 1, "L1T2_OV");
283
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 2, 7, 0, "tIJAB");
284
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "LIA");
285
dpd_dot24(&L1, &T2, &I, 0, 0, 1.0, 0.0);
286
dpd_file2_close(&L1);
288
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tIjAb");
289
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "Lia");
290
dpd_dot24(&L1, &T2, &I, 0, 0, 1.0, 1.0);
291
dpd_file2_close(&L1);
296
dpd_file2_init(&I, EOM_TMP, L_irr, 0, 1, "L1T2_OV");
297
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 2, 7, 0, "tIJAB");
298
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "LIA");
299
dpd_dot24(&L1, &T2, &I, 0, 0, 1.0, 0.0);
300
dpd_file2_close(&L1);
302
dpd_buf4_init(&T2, CC_TAMPS, 0, 22, 28, 22, 28, 0, "tIjAb");
303
dpd_file2_init(&L1, CC_GL, L_irr, 2, 3, "Lia");
304
dpd_dot24(&L1, &T2, &I, 0, 0, 1.0, 1.0);
305
dpd_file2_close(&L1);
310
/* L1T2_ov = Lme * Timae + LME * TiMaE */
312
dpd_file2_init(&I, EOM_TMP, L_irr, 0, 1, "L1T2_ov");
313
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 2, 7, 0, "tijab");
314
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "Lia");
315
dpd_dot24(&L1, &T2, &I, 0, 0, 1.0, 0.0);
316
dpd_file2_close(&L1);
318
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tiJaB");
319
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "LIA");
320
dpd_dot24(&L1, &T2, &I, 0, 0, 1.0, 1.0);
321
dpd_file2_close(&L1);
326
dpd_file2_init(&I, EOM_TMP, L_irr, 2, 3, "L1T2_ov");
327
dpd_buf4_init(&T2, CC_TAMPS, 0, 10, 15, 12, 17, 0, "tijab");
328
dpd_file2_init(&L1, CC_GL, L_irr, 2, 3, "Lia");
329
dpd_dot24(&L1, &T2, &I, 0, 0, 1.0, 0.0);
330
dpd_file2_close(&L1);
332
dpd_buf4_init(&T2, CC_TAMPS, 0, 23, 29, 23, 29, 0, "tiJaB");
333
dpd_file2_init(&L1, CC_GL, L_irr, 0, 1, "LIA");
334
dpd_dot24(&L1, &T2, &I, 0, 0, 1.0, 1.0);
335
dpd_file2_close(&L1);
340
/* LR2_OO(I,J) = 0.5 * LIMEF * RJMEF + LImEf * RJmEf */
342
dpd_file2_init(&I, EOM_TMP, G_irr, 0, 0, "LR2_OO");
343
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 5, 0, 5, 0, "LIjAb");
344
dpd_buf4_init(&R2, CC_GR, R_irr, 0, 5, 0, 5, 0, "2RIjAb - RIjbA");
345
dpd_contract442(&L2, &R2, &I, 0, 0, 1.0, 1.0);
351
dpd_file2_init(&I, EOM_TMP, G_irr, 0, 0, "LR2_OO");
352
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 7, 2, 7, 0, "LIJAB");
353
dpd_buf4_init(&R2, CC_GR, R_irr, 0, 7, 2, 7, 0, "RIJAB");
354
dpd_contract442(&L2, &R2, &I, 0, 0, 1.0, 0.0);
357
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 5, 0, 5, 0, "LIjAb");
358
dpd_buf4_init(&R2, CC_GR, R_irr, 0, 5, 0, 5, 0, "RIjAb");
359
dpd_contract442(&L2, &R2, &I, 0, 0, 1.0, 1.0);
365
dpd_file2_init(&I, EOM_TMP, G_irr, 0, 0, "LR2_OO");
366
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 7, 2, 7, 0, "LIJAB");
367
dpd_buf4_init(&R2, CC_GR, R_irr, 0, 7, 2, 7, 0, "RIJAB");
368
dpd_contract442(&L2, &R2, &I, 0, 0, 1.0, 0.0);
371
dpd_buf4_init(&L2, CC_GL, L_irr, 22, 28, 22, 28, 0, "LIjAb");
372
dpd_buf4_init(&R2, CC_GR, R_irr, 22, 28, 22, 28, 0, "RIjAb");
373
dpd_contract442(&L2, &R2, &I, 0, 0, 1.0, 1.0);
379
/* LR2_oo(i,j) = 0.5 * Limef * Rjmef + LiMeF * RjMeF */
381
dpd_file2_init(&I, EOM_TMP, G_irr, 0, 0, "LR2_oo");
382
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 7, 2, 7, 0, "Lijab");
383
dpd_buf4_init(&R2, CC_GR, R_irr, 0, 7, 2, 7, 0, "Rijab");
384
dpd_contract442(&L2, &R2, &I, 0, 0, 1.0, 0.0);
387
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 5, 0, 5, 0, "LiJaB");
388
dpd_buf4_init(&R2, CC_GR, R_irr, 0, 5, 0, 5, 0, "RiJaB");
389
dpd_contract442(&L2, &R2, &I, 0, 0, 1.0, 1.0);
395
dpd_file2_init(&I, EOM_TMP, G_irr, 2, 2, "LR2_oo");
396
dpd_buf4_init(&L2, CC_GL, L_irr, 10, 17, 12, 17, 0, "Lijab");
397
dpd_buf4_init(&R2, CC_GR, R_irr, 10, 17, 12, 17, 0, "Rijab");
398
dpd_contract442(&L2, &R2, &I, 0, 0, 1.0, 0.0);
401
dpd_buf4_init(&L2, CC_GL, L_irr, 23, 29, 23, 29, 0, "LiJaB");
402
dpd_buf4_init(&R2, CC_GR, R_irr, 23, 29, 23, 29, 0, "RiJaB");
403
dpd_contract442(&L2, &R2, &I, 0, 0, 1.0, 1.0);
409
/* LR2_VV(A,B) = 0.5 * LMNEA * RMNEB + LmNeA * RmNeB */
411
dpd_file2_init(&I, EOM_TMP, G_irr, 1, 1, "LR2_VV");
412
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 5, 0, 5, 0, "LIjAb");
413
dpd_buf4_init(&R2, CC_GR, R_irr, 0, 5, 0, 5, 0, "2RIjAb - RIjbA");
414
dpd_contract442(&L2, &R2, &I, 3, 3, 1.0, 1.0);
420
dpd_file2_init(&I, EOM_TMP, G_irr, 1, 1, "LR2_VV");
421
dpd_buf4_init(&L2, CC_GL, L_irr, 2, 5, 2, 7, 0, "LIJAB");
422
dpd_buf4_init(&R2, CC_GR, R_irr, 2, 5, 2, 7, 0, "RIJAB");
423
dpd_contract442(&L2, &R2, &I, 3, 3, 1.0, 0.0);
426
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 5, 0, 5, 0, "LiJaB");
427
dpd_buf4_init(&R2, CC_GR, R_irr, 0, 5, 0, 5, 0, "RiJaB");
428
dpd_contract442(&L2, &R2, &I, 3, 3, 1.0, 1.0);
434
dpd_file2_init(&I, EOM_TMP, G_irr, 1, 1, "LR2_VV");
435
dpd_buf4_init(&L2, CC_GL, L_irr, 2, 5, 2, 7, 0, "LIJAB");
436
dpd_buf4_init(&R2, CC_GR, R_irr, 2, 5, 2, 7, 0, "RIJAB");
437
dpd_contract442(&L2, &R2, &I, 3, 3, 1.0, 0.0);
440
dpd_buf4_init(&L2, CC_GL, L_irr, 23, 29, 23, 29, 0, "LiJaB");
441
dpd_buf4_init(&R2, CC_GR, R_irr, 23, 29, 23, 29, 0, "RiJaB");
442
dpd_contract442(&L2, &R2, &I, 3, 3, 1.0, 1.0);
448
/* LR2_vv(a,b) = 0.5 * Lmnea * Rmneb + LMnEa * RMnEb */
450
dpd_file2_init(&I, EOM_TMP, G_irr, 1, 1, "LR2_vv");
451
dpd_buf4_init(&L2, CC_GL, L_irr, 2, 5, 2, 7, 0, "Lijab");
452
dpd_buf4_init(&R2, CC_GR, R_irr, 2, 5, 2, 7, 0, "Rijab");
453
dpd_contract442(&L2, &R2, &I, 3, 3, 1.0, 0.0);
456
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 5, 0, 5, 0, "LIjAb");
457
dpd_buf4_init(&R2, CC_GR, R_irr, 0, 5, 0, 5, 0, "RIjAb");
458
dpd_contract442(&L2, &R2, &I, 3, 3, 1.0, 1.0);
464
dpd_file2_init(&I, EOM_TMP, G_irr, 3, 3, "LR2_vv");
465
dpd_buf4_init(&L2, CC_GL, L_irr, 12, 15, 12, 17, 0, "Lijab");
466
dpd_buf4_init(&R2, CC_GR, R_irr, 12, 15, 12, 17, 0, "Rijab");
467
dpd_contract442(&L2, &R2, &I, 3, 3, 1.0, 0.0);
470
dpd_buf4_init(&L2, CC_GL, L_irr, 22, 28, 22, 28, 0, "LIjAb");
471
dpd_buf4_init(&R2, CC_GR, R_irr, 22, 28, 22, 28, 0, "RIjAb");
472
dpd_contract442(&L2, &R2, &I, 3, 3, 1.0, 1.0);
478
/* LT2_OO(I,J) = 0.5 * LIMEF * TJMEF + LImEf * TJmEf */
480
dpd_file2_init(&I, EOM_TMP, L_irr, 0, 0, "LT2_OO");
481
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 7, 2, 7, 0, "LIJAB");
482
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 7, 2, 7, 0, "tIJAB");
483
dpd_contract442(&L2, &T2, &I, 0, 0, 1.0, 0.0);
486
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 5, 0, 5, 0, "LIjAb");
487
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tIjAb");
488
dpd_contract442(&L2, &T2, &I, 0, 0, 1.0, 1.0);
494
dpd_file2_init(&I, EOM_TMP, L_irr, 0, 0, "LT2_OO");
495
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 7, 2, 7, 0, "LIJAB");
496
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 7, 2, 7, 0, "tIJAB");
497
dpd_contract442(&L2, &T2, &I, 0, 0, 1.0, 0.0);
500
dpd_buf4_init(&L2, CC_GL, L_irr, 22, 28, 22, 28, 0, "LIjAb");
501
dpd_buf4_init(&T2, CC_TAMPS, 0, 22, 28, 22, 28, 0, "tIjAb");
502
dpd_contract442(&L2, &T2, &I, 0, 0, 1.0, 1.0);
508
/* LT2_oo(i,j) = 0.5 * Limef * Tjmef + LiMeF * TjMeF */
510
dpd_file2_init(&I, EOM_TMP, L_irr, 0, 0, "LT2_oo");
511
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 7, 2, 7, 0, "Lijab");
512
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 7, 2, 7, 0, "tijab");
513
dpd_contract442(&L2, &T2, &I, 0, 0, 1.0, 0.0);
516
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 5, 0, 5, 0, "LiJaB");
517
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tiJaB");
518
dpd_contract442(&L2, &T2, &I, 0, 0, 1.0, 1.0);
524
dpd_file2_init(&I, EOM_TMP, L_irr, 2, 2, "LT2_oo");
525
dpd_buf4_init(&L2, CC_GL, L_irr, 10, 17, 12, 17, 0, "Lijab");
526
dpd_buf4_init(&T2, CC_TAMPS, 0, 10, 17, 12, 17, 0, "tijab");
527
dpd_contract442(&L2, &T2, &I, 0, 0, 1.0, 0.0);
530
dpd_buf4_init(&L2, CC_GL, L_irr, 23, 29, 23, 29, 0, "LiJaB");
531
dpd_buf4_init(&T2, CC_TAMPS, 0, 23, 29, 23, 29, 0, "tiJaB");
532
dpd_contract442(&L2, &T2, &I, 0, 0, 1.0, 1.0);
538
/* LT2_VV(A,B) = 0.5 * LMNEA * TMNEB + LmNeA * TmNeB */
540
dpd_file2_init(&I, EOM_TMP, L_irr, 1, 1, "LT2_VV");
541
dpd_buf4_init(&L2, CC_GL, L_irr, 2, 5, 2, 7, 0, "LIJAB");
542
dpd_buf4_init(&T2, CC_TAMPS, 0, 2, 5, 2, 7, 0, "tIJAB");
543
dpd_contract442(&L2, &T2, &I, 3, 3, 1.0, 0.0);
546
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 5, 0, 5, 0, "LiJaB");
547
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tiJaB");
548
dpd_contract442(&L2, &T2, &I, 3, 3, 1.0, 1.0);
554
dpd_file2_init(&I, EOM_TMP, L_irr, 1, 1, "LT2_VV");
555
dpd_buf4_init(&L2, CC_GL, L_irr, 2, 5, 2, 7, 0, "LIJAB");
556
dpd_buf4_init(&T2, CC_TAMPS, 0, 2, 5, 2, 7, 0, "tIJAB");
557
dpd_contract442(&L2, &T2, &I, 3, 3, 1.0, 0.0);
560
dpd_buf4_init(&L2, CC_GL, L_irr, 23, 29, 23, 29, 0, "LiJaB");
561
dpd_buf4_init(&T2, CC_TAMPS, 0, 23, 29, 23, 29, 0, "tiJaB");
562
dpd_contract442(&L2, &T2, &I, 3, 3, 1.0, 1.0);
568
/* LT2_vv(a,b) = 0.5 * Lmnea * Tmneb + LMnEa * TMnEb */
570
dpd_file2_init(&I, EOM_TMP, L_irr, 1, 1, "LT2_vv");
571
dpd_buf4_init(&L2, CC_GL, L_irr, 2, 5, 2, 7, 0, "Lijab");
572
dpd_buf4_init(&T2, CC_TAMPS, 0, 2, 5, 2, 7, 0, "tijab");
573
dpd_contract442(&L2, &T2, &I, 3, 3, 1.0, 0.0);
576
dpd_buf4_init(&L2, CC_GL, L_irr, 0, 5, 0, 5, 0, "LIjAb");
577
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tIjAb");
578
dpd_contract442(&L2, &T2, &I, 3, 3, 1.0, 1.0);
584
dpd_file2_init(&I, EOM_TMP, L_irr, 3, 3, "LT2_vv");
585
dpd_buf4_init(&L2, CC_GL, L_irr, 12, 15, 12, 17, 0, "Lijab");
586
dpd_buf4_init(&T2, CC_TAMPS, 0, 12, 15, 12, 17, 0, "tijab");
587
dpd_contract442(&L2, &T2, &I, 3, 3, 1.0, 0.0);
590
dpd_buf4_init(&L2, CC_GL, L_irr, 22, 28, 22, 28, 0, "LIjAb");
591
dpd_buf4_init(&T2, CC_TAMPS, 0, 22, 28, 22, 28, 0, "tIjAb");
592
dpd_contract442(&L2, &T2, &I, 3, 3, 1.0, 1.0);
598
/* LR_OO = LR1_OO + LR2_OO */
599
/* LR_oo = LR1_oo + LR2_oo */
600
/* LR_VV = LR1_VV + LR2_VV */
601
/* LR_vv = LR1_vv + LR2_vv */
602
dpd_file2_init(&I, EOM_TMP, G_irr, 0, 0, "LR_OO");
603
dpd_file2_init(&LR1, EOM_TMP, G_irr, 0, 0, "LR1_OO");
604
dpd_file2_init(&LR2, EOM_TMP, G_irr, 0, 0, "LR2_OO");
605
dpd_file2_axpbycz(&LR1, &LR2, &I, 1.0, 1.0, 0.0);
606
dpd_file2_close(&LR2);
607
dpd_file2_close(&LR1);
611
dpd_file2_init(&I, EOM_TMP, G_irr, 0, 0, "LR_oo");
612
dpd_file2_init(&LR1, EOM_TMP, G_irr, 0, 0, "LR1_oo");
613
dpd_file2_init(&LR2, EOM_TMP, G_irr, 0, 0, "LR2_oo");
614
dpd_file2_axpbycz(&LR1, &LR2, &I, 1.0, 1.0, 0.0);
615
dpd_file2_close(&LR2);
616
dpd_file2_close(&LR1);
620
dpd_file2_init(&I, EOM_TMP, G_irr, 2, 2, "LR_oo");
621
dpd_file2_init(&LR1, EOM_TMP, G_irr, 2, 2, "LR1_oo");
622
dpd_file2_init(&LR2, EOM_TMP, G_irr, 2, 2, "LR2_oo");
623
dpd_file2_axpbycz(&LR1, &LR2, &I, 1.0, 1.0, 0.0);
624
dpd_file2_close(&LR2);
625
dpd_file2_close(&LR1);
629
dpd_file2_init(&I, EOM_TMP, G_irr, 1, 1, "LR_VV");
630
dpd_file2_init(&LR1, EOM_TMP, G_irr, 1, 1, "LR1_VV");
631
dpd_file2_init(&LR2, EOM_TMP, G_irr, 1, 1, "LR2_VV");
632
dpd_file2_axpbycz(&LR1, &LR2, &I, 1.0, 1.0, 0.0);
633
dpd_file2_close(&LR2);
634
dpd_file2_close(&LR1);
638
dpd_file2_init(&I, EOM_TMP, G_irr, 1, 1, "LR_vv");
639
dpd_file2_init(&LR1, EOM_TMP, G_irr, 1, 1, "LR1_vv");
640
dpd_file2_init(&LR2, EOM_TMP, G_irr, 1, 1, "LR2_vv");
641
dpd_file2_axpbycz(&LR1, &LR2, &I, 1.0, 1.0, 0.0);
642
dpd_file2_close(&LR2);
643
dpd_file2_close(&LR1);
647
dpd_file2_init(&I, EOM_TMP, G_irr, 3, 3, "LR_vv");
648
dpd_file2_init(&LR1, EOM_TMP, G_irr, 3, 3, "LR1_vv");
649
dpd_file2_init(&LR2, EOM_TMP, G_irr, 3, 3, "LR2_vv");
650
dpd_file2_axpbycz(&LR1, &LR2, &I, 1.0, 1.0, 0.0);
651
dpd_file2_close(&LR2);
652
dpd_file2_close(&LR1);
656
/* LT_OO = LT1_OO + LT2_OO */
657
/* LT_oo = LT1_oo + LT2_oo */
658
dpd_file2_init(&I, EOM_TMP, L_irr, 0, 0, "LT_OO");
659
dpd_file2_init(<1, EOM_TMP, L_irr, 0, 0, "LT1_OO");
660
dpd_file2_init(<2, EOM_TMP, L_irr, 0, 0, "LT2_OO");
661
dpd_file2_axpbycz(<1, <2, &I, 1.0, 1.0, 0.0);
662
dpd_file2_close(<2);
663
dpd_file2_close(<1);
667
dpd_file2_init(&I, EOM_TMP, L_irr, 0, 0, "LT_oo");
668
dpd_file2_init(<1, EOM_TMP, L_irr, 0, 0, "LT1_oo");
669
dpd_file2_init(<2, EOM_TMP, L_irr, 0, 0, "LT2_oo");
670
dpd_file2_axpbycz(<1, <2, &I, 1.0, 1.0, 0.0);
671
dpd_file2_close(<2);
672
dpd_file2_close(<1);
676
dpd_file2_init(&I, EOM_TMP, L_irr, 2, 2, "LT_oo");
677
dpd_file2_init(<1, EOM_TMP, L_irr, 2, 2, "LT1_oo");
678
dpd_file2_init(<2, EOM_TMP, L_irr, 2, 2, "LT2_oo");
679
dpd_file2_axpbycz(<1, <2, &I, 1.0, 1.0, 0.0);
680
dpd_file2_close(<2);
681
dpd_file2_close(<1);
685
/* LT_VV = LT1_VV + LT2_VV */
686
/* LT_vv = LT1_vv + LT2_vv */
687
dpd_file2_init(&I, EOM_TMP, L_irr, 1, 1, "LT_VV");
688
dpd_file2_init(<1, EOM_TMP, L_irr, 1, 1, "LT1_VV");
689
dpd_file2_init(<2, EOM_TMP, L_irr, 1, 1, "LT2_VV");
690
dpd_file2_axpbycz(<1, <2, &I, 1.0, 1.0, 0.0);
691
dpd_file2_close(<2);
692
dpd_file2_close(<1);
696
dpd_file2_init(&I, EOM_TMP, L_irr, 1, 1, "LT_vv");
697
dpd_file2_init(<1, EOM_TMP, L_irr, 1, 1, "LT1_vv");
698
dpd_file2_init(<2, EOM_TMP, L_irr, 1, 1, "LT2_vv");
699
dpd_file2_axpbycz(<1, <2, &I, 1.0, 1.0, 0.0);
700
dpd_file2_close(<2);
701
dpd_file2_close(<1);
705
dpd_file2_init(&I, EOM_TMP, L_irr, 3, 3, "LT_vv");
706
dpd_file2_init(<1, EOM_TMP, L_irr, 3, 3, "LT1_vv");
707
dpd_file2_init(<2, EOM_TMP, L_irr, 3, 3, "LT2_vv");
708
dpd_file2_axpbycz(<1, <2, &I, 1.0, 1.0, 0.0);
709
dpd_file2_close(<2);
710
dpd_file2_close(<1);