2
#include <libdpd/dpd.h>
6
/** Wabei intermediates are stored here as (ei,ab) **/
11
dpdbuf4 F, W, T2, B, Z, Z1, Z2, D, T, E, C;
13
dpd_buf4_init(&F, CC_FINTS, 0, 10, 7, 10, 5, 1, "F <ia|bc>");
15
dpd_buf4_sort(&F, CC_HBAR, qprs, 11, 7, "WEIAB");
17
dpd_buf4_sort(&F, CC_HBAR, qprs, 11, 7, "Weiab");
20
dpd_buf4_init(&W, CC_HBAR, 0, 11, 7, 11, 7, 0, "WEIAB");
21
dpd_buf4_scm(&W, -1.0);
23
dpd_buf4_init(&W, CC_HBAR, 0, 11, 7, 11, 7, 0, "Weiab");
24
dpd_buf4_scm(&W, -1.0);
27
dpd_buf4_init(&F, CC_FINTS, 0, 10, 5, 10, 5, 0, "F <ia|bc>");
29
dpd_buf4_sort(&F, CC_TMP0, qprs, 11, 5, "W(Ei,bA)");
31
dpd_buf4_init(&W, CC_TMP0, 0, 11, 5, 11, 5, 0, "W(Ei,bA)");
32
dpd_buf4_sort(&W, CC_HBAR, pqsr, 11, 5, "WEiAb");
35
dpd_buf4_init(&W, CC_HBAR, 0, 11, 5, 11, 5, 0, "WEiAb");
36
dpd_buf4_copy(&W, CC_HBAR, "WeIaB");
39
/** - F_ME t_MI^AB **/
40
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 7, 2, 7, 0, "tIJAB");
41
dpd_file2_init(&Fme, CC_OEI, 0, 0, 1, "FME");
42
dpd_buf4_init(&W, CC_HBAR, 0, 11, 7, 11, 7, 0, "WEIAB");
43
dpd_contract244(&Fme, &T2, &W, 0, 0, 0, -1.0, 1.0);
45
dpd_file2_close(&Fme);
48
/** - F_me t_mi^ab **/
49
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 7, 2, 7, 0, "tijab");
50
dpd_file2_init(&Fme, CC_OEI, 0, 0, 1, "Fme");
51
dpd_buf4_init(&W, CC_HBAR, 0, 11, 7, 11, 7, 0, "Weiab");
52
dpd_contract244(&Fme, &T2, &W, 0, 0, 0, -1.0, 1.0);
54
dpd_file2_close(&Fme);
57
/** - F_ME t_Mi^Ab **/
58
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tIjAb");
59
dpd_file2_init(&Fme, CC_OEI, 0, 0, 1, "FME");
60
dpd_buf4_init(&W, CC_HBAR, 0, 11, 5, 11, 5, 0, "WEiAb");
61
dpd_contract244(&Fme, &T2, &W, 0, 0, 0, -1.0, 1.0);
63
dpd_file2_close(&Fme);
66
/** - F_me t_mI^aB **/
67
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tiJaB");
68
dpd_file2_init(&Fme, CC_OEI, 0, 0, 1, "Fme");
69
dpd_buf4_init(&W, CC_HBAR, 0, 11, 5, 11, 5, 0, "WeIaB");
70
dpd_contract244(&Fme, &T2, &W, 0, 0, 0, -1.0, 1.0);
72
dpd_file2_close(&Fme);
75
/** <AB||EF> t_I^F **/
76
dpd_buf4_init(&Z, CC_TMP0, 0, 7, 11, 7, 11, 0, "Z(AB,EI)");
77
dpd_buf4_init(&B, CC_BINTS, 0, 7, 5, 5, 5, 1, "B <ab|cd>");
78
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
79
dpd_contract424(&B, &T1, &Z, 3, 1, 0, 1.0, 0.0);
82
dpd_buf4_sort(&Z, CC_TMP1, rspq, 11, 7, "Z(EI,AB)");
84
dpd_buf4_init(&Z, CC_TMP1, 0, 11, 7, 11, 7, 0, "Z(EI,AB)");
85
dpd_buf4_init(&W, CC_HBAR, 0, 11, 7, 11, 7, 0, "WEIAB");
86
dpd_buf4_axpy(&Z, &W, 1.0);
90
/** <ab||ef> t_i^f **/
91
dpd_buf4_init(&Z, CC_TMP0, 0, 7, 11, 7, 11, 0, "Z(ab,ei)");
92
dpd_buf4_init(&B, CC_BINTS, 0, 7, 5, 5, 5, 1, "B <ab|cd>");
93
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
94
dpd_contract424(&B, &T1, &Z, 3, 1, 0, 1.0, 0.0);
97
dpd_buf4_sort(&Z, CC_TMP1, rspq, 11, 7, "Z(ei,ab)");
99
dpd_buf4_init(&Z, CC_TMP1, 0, 11, 7, 11, 7, 0, "Z(ei,ab)");
100
dpd_buf4_init(&W, CC_HBAR, 0, 11, 7, 11, 7, 0, "Weiab");
101
dpd_buf4_axpy(&Z, &W, 1.0);
105
/** <Ab|Ef> t_i^f **/
106
dpd_buf4_init(&Z, CC_TMP0, 0, 5, 11, 5, 11, 0, "Z(Ab,Ei)");
107
dpd_buf4_init(&B, CC_BINTS, 0, 5, 5, 5, 5, 0, "B <ab|cd>");
108
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
109
dpd_contract424(&B, &T1, &Z, 3, 1, 0, 1.0, 0.0);
110
dpd_file2_close(&T1);
112
dpd_buf4_sort(&Z, CC_TMP1, rspq, 11, 5, "Z(Ei,Ab)");
114
dpd_buf4_init(&Z, CC_TMP1, 0, 11, 5, 11, 5, 0, "Z(Ei,Ab)");
115
dpd_buf4_init(&W, CC_HBAR, 0, 11, 5, 11, 5, 0, "WEiAb");
116
dpd_buf4_axpy(&Z, &W, 1.0);
120
/** - <Fe|Ba> t_I^F **/
121
dpd_buf4_init(&Z, CC_TMP0, 0, 5, 11, 5, 11, 0, "Z(aB,eI)");
122
dpd_buf4_init(&B, CC_BINTS, 0, 5, 5, 5, 5, 0, "B <ab|cd>");
123
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
124
dpd_contract424(&B, &T1, &Z, 3, 1, 0, 1.0, 0.0);
125
dpd_file2_close(&T1);
127
dpd_buf4_sort(&Z, CC_TMP1, rspq, 11, 5, "Z(eI,aB)");
129
dpd_buf4_init(&Z, CC_TMP1, 0, 11, 5, 11, 5, 0, "Z(eI,aB)");
130
dpd_buf4_init(&W, CC_HBAR, 0, 11, 5, 11, 5, 0, "WeIaB");
131
dpd_buf4_axpy(&Z, &W, 1.0);
135
/** Prepare intermediates for second Wabef contribution to Wabei **/
137
/** Z(MA,EI) <-- <MA||EF> t_I^F **/
138
dpd_buf4_init(&Z, CC_TMP0, 0, 10, 11, 10, 11, 0, "Z(MA,EI)");
139
dpd_buf4_init(&F, CC_FINTS, 0, 10, 5, 10, 5, 1, "F <ia|bc>");
140
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
141
dpd_contract424(&F, &T1, &Z, 3, 1, 0, 1.0, 0.0);
142
dpd_file2_close(&T1);
146
/** t_M^B Z(MA,EI) --> Z'(BA,EI) --> Z1(AB,EI) **/
147
dpd_buf4_init(&Z1, CC_TMP1, 0, 5, 11, 5, 11, 0, "Z(BA,EI)");
148
dpd_buf4_init(&Z, CC_TMP0, 0, 10, 11, 10, 11, 0, "Z(MA,EI)");
149
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
150
dpd_contract244(&T1, &Z, &Z1, 0, 0, 0, 1.0, 0.0);
151
dpd_file2_close(&T1);
153
dpd_buf4_sort(&Z1, CC_TMP2, qprs, 5, 11, "Z(AB,EI)");
156
/** t_M^A Z(MB,EI) --> Z2(AB,EI) **/
157
dpd_buf4_init(&Z2, CC_TMP1, 0, 5, 11, 5, 11, 0, "Z(AB,EI)");
158
dpd_buf4_init(&Z, CC_TMP0, 0, 10, 11, 10, 11, 0, "Z(MA,EI)");
159
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
160
dpd_contract244(&T1, &Z, &Z2, 0, 0, 0, -1.0, 0.0);
161
dpd_file2_close(&T1);
164
/** Z1(AB,EI) + Z2(AB,EI) --> W(AB,EI) --> W(EI,AB) **/
165
dpd_buf4_init(&Z1, CC_TMP2, 0, 5, 11, 5, 11, 0, "Z(AB,EI)");
166
dpd_buf4_axpy(&Z1, &Z2, 1.0);
168
dpd_buf4_sort(&Z2, CC_TMP0, rspq, 11, 5, "Z(EI,AB)");
170
dpd_buf4_init(&Z2, CC_TMP0, 0, 11, 5, 11, 5, 0, "Z(EI,AB)");
171
dpd_buf4_init(&W, CC_HBAR, 0, 11, 5, 11, 7, 0, "WEIAB");
172
dpd_buf4_axpy(&Z2, &W, 1.0);
177
/** Z(ma,ei) <-- <ma||ef> t_i^f **/
178
dpd_buf4_init(&Z, CC_TMP0, 0, 10, 11, 10, 11, 0, "Z(ma,ei)");
179
dpd_buf4_init(&F, CC_FINTS, 0, 10, 5, 10, 5, 1, "F <ia|bc>");
180
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
181
dpd_contract424(&F, &T1, &Z, 3, 1, 0, 1.0, 0.0);
182
dpd_file2_close(&T1);
186
/** t_m^b Z(ma,ei) --> Z'(ba,ei) --> Z1(ab,ei) **/
187
dpd_buf4_init(&Z1, CC_TMP1, 0, 5, 11, 5, 11, 0, "Z(ba,ei)");
188
dpd_buf4_init(&Z, CC_TMP0, 0, 10, 11, 10, 11, 0, "Z(ma,ei)");
189
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
190
dpd_contract244(&T1, &Z, &Z1, 0, 0, 0, 1.0, 0.0);
191
dpd_file2_close(&T1);
193
dpd_buf4_sort(&Z1, CC_TMP2, qprs, 5, 11, "Z(ab,ei)");
196
/** t_m^a Z(mb,ei) --> Z2(ab,ei) **/
197
dpd_buf4_init(&Z2, CC_TMP1, 0, 5, 11, 5, 11, 0, "Z(ab,ei)");
198
dpd_buf4_init(&Z, CC_TMP0, 0, 10, 11, 10, 11, 0, "Z(ma,ei)");
199
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
200
dpd_contract244(&T1, &Z, &Z2, 0, 0, 0, -1.0, 0.0);
201
dpd_file2_close(&T1);
204
/** Z1(ab,ei) + Z2(ab,ei) --> W(ab,ei) --> W(ie,ab) **/
205
dpd_buf4_init(&Z1, CC_TMP2, 0, 5, 11, 5, 11, 0, "Z(ab,ei)");
206
dpd_buf4_axpy(&Z1, &Z2, 1.0);
208
dpd_buf4_sort(&Z2, CC_TMP0, rspq, 11, 5, "Z(ei,ab)");
210
dpd_buf4_init(&Z2, CC_TMP0, 0, 11, 5, 11, 5, 0, "Z(ei,ab)");
211
dpd_buf4_init(&W, CC_HBAR, 0, 11, 5, 11, 7, 0, "Weiab");
212
dpd_buf4_axpy(&Z2, &W, 1.0);
216
/** t_i^f <mA|fE> --> Z(mA,Ei) **/
217
dpd_buf4_init(&Z, CC_TMP0, 0, 10, 10, 10, 10, 0, "Z(mA,iE)");
218
dpd_buf4_init(&F, CC_FINTS, 0, 10, 5, 10, 5, 0, "F <ia|bc>");
219
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
220
dpd_contract244(&T1, &F, &Z, 1, 2, 1, 1.0, 0.0);
221
dpd_file2_close(&T1);
223
dpd_buf4_sort(&Z, CC_TMP1, pqsr, 10, 11, "Z(mA,Ei)");
226
/** <Mb|Ef> t_i^f --> Z(Mb,Ei) **/
227
dpd_buf4_init(&Z, CC_TMP0, 0, 10, 11, 10, 11, 0, "Z(Mb,Ei)");
228
dpd_buf4_init(&F, CC_FINTS, 0, 10, 5, 10, 5, 0, "F <ia|bc>");
229
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
230
dpd_contract424(&F, &T1, &Z, 3, 1, 0, 1.0, 0.0);
231
dpd_file2_close(&T1);
235
/** - T_M^A Z(Mb,Ei) --> Z(Ab,Ei) **/
236
dpd_buf4_init(&Z1, CC_TMP2, 0, 5, 11, 5, 11, 0, "Z(Ab,Ei)");
237
dpd_buf4_init(&Z, CC_TMP0, 0, 10, 11, 10, 11, 0, "Z(Mb,Ei)");
238
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
239
dpd_contract244(&T1, &Z, &Z1, 0, 0, 0, -1.0, 0.0);
240
dpd_file2_close(&T1);
244
/** - t_m^b Z(mA,Ei) --> Z1(Ab,Ei) **/
245
dpd_buf4_init(&Z1, CC_TMP0, 0, 5, 11, 5, 11, 0, "Z1(bA,Ei)");
246
dpd_buf4_init(&Z, CC_TMP1, 0, 10, 11, 10, 11, 0, "Z(mA,Ei)");
247
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
248
dpd_contract244(&T1, &Z, &Z1, 0, 0, 0, -1.0, 0.0);
249
dpd_file2_close(&T1);
251
dpd_buf4_sort(&Z1, CC_TMP1, qprs, 5, 11, "Z(Ab,Ei)");
254
/** Z1(Ab,Ei) + Z2(Ab,Ei) --> W(Ab,Ei) **/
255
dpd_buf4_init(&Z1, CC_TMP1, 0, 5, 11, 5, 11, 0, "Z(Ab,Ei)");
256
dpd_buf4_init(&Z2, CC_TMP2, 0, 5, 11, 5, 11, 0, "Z(Ab,Ei)");
257
dpd_buf4_axpy(&Z1, &Z2, 1.0);
259
dpd_buf4_sort(&Z2, CC_TMP0, rspq, 11, 5, "Z(Ei,Ab)");
261
dpd_buf4_init(&Z, CC_TMP0, 0, 11, 5, 11, 5, 0, "Z(Ei,Ab)");
262
dpd_buf4_init(&W, CC_HBAR, 0, 11, 5, 11, 5, 0, "WEiAb");
263
dpd_buf4_axpy(&Z, &W, 1.0);
267
/** t_I^F <Ma|Fe> --> Z(Ma,eI) **/
268
dpd_buf4_init(&Z, CC_TMP0, 0, 10, 10, 10, 10, 0, "Z(Ma,Ie)");
269
dpd_buf4_init(&F, CC_FINTS, 0, 10, 5, 10, 5, 0, "F <ia|bc>");
270
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
271
dpd_contract244(&T1, &F, &Z, 1, 2, 1, 1.0, 0.0);
272
dpd_file2_close(&T1);
274
dpd_buf4_sort(&Z, CC_TMP1, pqsr, 10, 11, "Z(Ma,eI)");
277
/** <mB|eF> t_I^F --> Z(mB,eI) **/
278
dpd_buf4_init(&Z, CC_TMP0, 0, 10, 11, 10, 11, 0, "Z(mB,eI)");
279
dpd_buf4_init(&F, CC_FINTS, 0, 10, 5, 10, 5, 0, "F <ia|bc>");
280
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
281
dpd_contract424(&F, &T1, &Z, 3, 1, 0, 1.0, 0.0);
282
dpd_file2_close(&T1);
286
/** t_m^a Z(mB,eI) --> Z(aB,eI) **/
287
dpd_buf4_init(&Z1, CC_TMP2, 0, 5, 11, 5, 11, 0, "Z(aB,eI)");
288
dpd_buf4_init(&Z, CC_TMP0, 0, 10, 11, 10, 11, 0, "Z(mB,eI)");
289
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
290
dpd_contract244(&T1, &Z, &Z1, 0, 0, 0, -1.0, 0.0);
291
dpd_file2_close(&T1);
295
/** t_M^B Z(Ma,eI) --> Z1(aB,eI) **/
296
dpd_buf4_init(&Z1, CC_TMP0, 0, 5, 11, 5, 11, 0, "Z1(Ba,eI)");
297
dpd_buf4_init(&Z, CC_TMP1, 0, 10, 11, 10, 11, 0, "Z(Ma,eI)");
298
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
299
dpd_contract244(&T1, &Z, &Z1, 0, 0, 0, -1.0, 0.0);
300
dpd_file2_close(&T1);
302
dpd_buf4_sort(&Z1, CC_TMP1, qprs, 5, 11, "Z(aB,eI)");
305
/** Z1(aB,eI) + Z2(aB,eI) --> W(aB,eI) **/
306
dpd_buf4_init(&Z1, CC_TMP1, 0, 5, 11, 5, 11, 0, "Z(aB,eI)");
307
dpd_buf4_init(&Z2, CC_TMP2, 0, 5, 11, 5, 11, 0, "Z(aB,eI)");
308
dpd_buf4_axpy(&Z1, &Z2, 1.0);
310
dpd_buf4_sort(&Z2, CC_TMP0, rspq, 11, 5, "Z(eI,aB)");
312
dpd_buf4_init(&Z, CC_TMP0, 0, 11, 5, 11, 5, 0, "Z(eI,aB)");
313
dpd_buf4_init(&W, CC_HBAR, 0, 11, 5, 11, 5, 0, "WeIaB");
314
dpd_buf4_axpy(&Z, &W, 1.0);
320
/** Final term of Wabef contribution to Wabei **/
322
/** t_I^F <MN||EF> --> Z(MN,EI) **/
323
dpd_buf4_init(&Z, CC_TMP0, 0, 2, 11, 2, 11, 0, "Z(MN,EI)");
324
dpd_buf4_init(&D, CC_DINTS, 0, 2, 5, 2, 5, 0, "D <ij||ab> (i>j,ab)");
325
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
326
dpd_contract424(&D, &T1, &Z, 3, 1, 0, 1.0, 0.0);
327
dpd_file2_close(&T1);
329
/** Z(MN,EI) Tau(MN,AB) --> W(EI,AB) **/
330
dpd_buf4_init(&T, CC_TAMPS, 0, 2, 7, 2, 7, 0, "tauIJAB");
331
dpd_buf4_init(&W, CC_HBAR, 0, 11, 7, 11, 7, 0, "WEIAB");
332
dpd_contract444(&Z, &T, &W, 1, 1, 1.0, 1.0);
337
/** t_i^f <mn||ef> --> Z(mn,ei) **/
338
dpd_buf4_init(&Z, CC_TMP0, 0, 2, 11, 2, 11, 0, "Z(mn,ei)");
339
dpd_buf4_init(&D, CC_DINTS, 0, 2, 5, 2, 5, 0, "D <ij||ab> (i>j,ab)");
340
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
341
dpd_contract424(&D, &T1, &Z, 3, 1, 0, 1.0, 0.0);
342
dpd_file2_close(&T1);
344
/** Z(mn,ei) Tau(mn,ab) --> W(ei,ab) **/
345
dpd_buf4_init(&T, CC_TAMPS, 0, 2, 7, 2, 7, 0, "tauijab");
346
dpd_buf4_init(&W, CC_HBAR, 0, 11, 7, 11, 7, 0, "Weiab");
347
dpd_contract444(&Z, &T, &W, 1, 1, 1.0, 1.0);
352
/** t_i^f <Mn|Ef> --> Z(Mn,Ei) **/
353
dpd_buf4_init(&Z, CC_TMP0, 0, 0, 11, 0, 11, 0, "Z(Mn,Ei)");
354
dpd_buf4_init(&D, CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij|ab>");
355
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
356
dpd_contract424(&D, &T1, &Z, 3, 1, 0, 1.0, 0.0);
357
dpd_file2_close(&T1);
359
/** Z(Mn,Ei) Tau(Mn,Ab) --> W(Ei,Ab) **/
360
dpd_buf4_init(&T, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tauIjAb");
361
dpd_buf4_init(&W, CC_HBAR, 0, 11, 5, 11, 5, 0, "WEiAb");
362
dpd_contract444(&Z, &T, &W, 1, 1, 1.0, 1.0);
367
/** t_I^F <mN|eF> --> Z(mN,eI) **/
368
dpd_buf4_init(&Z, CC_TMP0, 0, 0, 11, 0, 11, 0, "Z(mN,eI)");
369
dpd_buf4_init(&D, CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij|ab>");
370
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
371
dpd_contract424(&D, &T1, &Z, 3, 1, 0, 1.0, 0.0);
372
dpd_file2_close(&T1);
374
/** Z(mN,eI) Tau(mN,aB) --> W(eI,aB) **/
375
dpd_buf4_init(&T, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tauiJaB");
376
dpd_buf4_init(&W, CC_HBAR, 0, 11, 5, 11, 5, 0, "WeIaB");
377
dpd_contract444(&Z, &T, &W, 1, 1, 1.0, 1.0);
383
/** <MN||EI> Tau(MN,AB) --> W(EI,AB) **/
384
dpd_buf4_init(&E, CC_EINTS, 0, 2, 10, 2, 10, 0, "E <ij||ka> (i>j,ka)");
385
dpd_buf4_init(&T, CC_TAMPS, 0, 2, 7, 2, 7, 0, "tauIJAB");
386
dpd_buf4_init(&Z, CC_TMP0, 0, 10, 7, 10, 7, 0, "Z(IE,AB)");
387
dpd_contract444(&E, &T, &Z, 1, 1, -1.0, 0.0);
388
dpd_buf4_sort(&Z, CC_TMP1, qprs, 11, 7, "Z(EI,AB)");
392
dpd_buf4_init(&Z, CC_TMP1, 0, 11, 7, 11, 7, 0, "Z(EI,AB)");
393
dpd_buf4_init(&W, CC_HBAR, 0, 11, 7, 11, 7, 0, "WEIAB");
394
dpd_buf4_axpy(&Z, &W, 1.0);
398
/** <mn||ei> Tau(mn,ab) --> W(ei,ab) **/
399
dpd_buf4_init(&E, CC_EINTS, 0, 2, 10, 2, 10, 0, "E <ij||ka> (i>j,ka)");
400
dpd_buf4_init(&T, CC_TAMPS, 0, 2, 7, 2, 7, 0, "tauijab");
401
dpd_buf4_init(&Z, CC_TMP0, 0, 10, 7, 10, 7, 0, "Z(ie,ab)");
402
dpd_contract444(&E, &T, &Z, 1, 1, -1.0, 0.0);
403
dpd_buf4_sort(&Z, CC_TMP1, qprs, 11, 7, "Z(ei,ab)");
407
dpd_buf4_init(&Z, CC_TMP1, 0, 11, 7, 11, 7, 0, "Z(ei,ab)");
408
dpd_buf4_init(&W, CC_HBAR, 0, 11, 7, 11, 7, 0, "Weiab");
409
dpd_buf4_axpy(&Z, &W, 1.0);
413
/** <Mn|Ei> Tau(Mn,Ab) --> W(Ei,Ab) **/
414
dpd_buf4_init(&E, CC_EINTS, 0, 0, 10, 0, 10, 0, "E <ij|ka>");
415
dpd_buf4_init(&T, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tauiJaB");
416
dpd_buf4_init(&Z, CC_TMP0, 0, 10, 5, 10, 5, 0, "Z(iE,bA)");
417
dpd_contract444(&E, &T, &Z, 1, 1, 1.0, 0.0);
418
dpd_buf4_sort(&Z, CC_TMP1, qprs, 11, 5, "Z(Ei,bA)");
422
dpd_buf4_init(&Z, CC_TMP1, 0, 11, 5, 11, 5, 0, "Z(Ei,bA)");
423
dpd_buf4_sort(&Z, CC_TMP0, pqsr, 11, 5, "Z(Ei,Ab)");
425
dpd_buf4_init(&Z, CC_TMP0, 0, 11, 5, 11, 5, 0, "Z(Ei,Ab)");
426
dpd_buf4_init(&W, CC_HBAR, 0, 11, 5, 11, 5, 0, "WEiAb");
427
dpd_buf4_axpy(&Z, &W, 1.0);
431
/** <mN|eI> Tau(mN,aB) --> W(eI,aB) **/
432
dpd_buf4_init(&E, CC_EINTS, 0, 0, 10, 0, 10, 0, "E <ij|ka>");
433
dpd_buf4_init(&T, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tauIjAb");
434
dpd_buf4_init(&Z, CC_TMP0, 0, 10, 5, 10, 5, 0, "Z(Ie,Ba)");
435
dpd_contract444(&E, &T, &Z, 1, 1, 1.0, 0.0);
436
dpd_buf4_sort(&Z, CC_TMP1, qprs, 11, 5, "Z(eI,Ba)");
440
dpd_buf4_init(&Z, CC_TMP1, 0, 11, 5, 11, 5, 0, "Z(eI,Ba)");
441
dpd_buf4_sort(&Z, CC_TMP0, pqsr, 11, 5, "Z(eI,aB)");
443
dpd_buf4_init(&Z, CC_TMP0, 0, 11, 5, 11, 5, 0, "Z(eI,aB)");
444
dpd_buf4_init(&W, CC_HBAR, 0, 11, 5, 11, 5, 0, "WeIaB");
445
dpd_buf4_axpy(&Z, &W, 1.0);
449
/** <MB||EF> t_IM^AF + <MA||FE> t_IM^BF --> W(EI,AB) **/
450
dpd_buf4_init(&F, CC_FINTS, 0, 10, 5, 10, 5, 1, "F <ia|bc>");
451
dpd_buf4_sort(&F, CC_TMP0, prqs, 10, 5, "F(MF,AE)");
453
dpd_buf4_init(&F, CC_TMP0, 0, 10, 5, 10, 5, 0, "F(MF,AE)");
454
dpd_buf4_init(&T2, CC_TAMPS, 0, 10, 10, 10, 10, 0, "tIAJB");
455
dpd_buf4_init(&Z, CC_TMP1, 0, 10, 5, 10, 5, 0, "Z(IB,AE)");
456
dpd_contract444(&T2, &F, &Z, 0, 1, 1.0, 0.0);
457
dpd_buf4_sort(&Z, CC_TMP0, psrq, 10, 5, "Z(IE,AB)2");
461
dpd_buf4_init(&Z, CC_TMP0, 0, 10, 5, 10, 5, 0, "Z(IE,AB)2");
462
dpd_buf4_sort(&Z, CC_TMP1, qprs, 11, 5, "Z(EI,AB)2");
464
dpd_buf4_init(&Z1, CC_TMP1, 0, 11, 5, 11, 5, 0, "Z(EI,AB)2");
465
dpd_buf4_sort(&Z1, CC_TMP0, pqsr, 11, 5, "Z(EI,BA)");
466
dpd_buf4_init(&Z2, CC_TMP0, 0, 11, 5, 11, 5, 0, "Z(EI,BA)");
467
dpd_buf4_axpy(&Z2, &Z1, -1.0);
469
dpd_buf4_init(&W, CC_HBAR, 0, 11, 5, 11, 7, 0, "WEIAB");
470
dpd_buf4_axpy(&Z1, &W, 1.0);
474
/** -<mB|fE> t_Im^Af + <mA|fE> t_Im^Bf --> W(EI,AB) **/
475
dpd_buf4_init(&F, CC_FINTS, 0, 10, 5, 10, 5, 0, "F <ia|bc>");
476
dpd_buf4_sort(&F, CC_TMP0, prqs, 10, 5, "F(mf,AE)");
478
dpd_buf4_init(&F, CC_TMP0, 0, 10, 5, 10, 5, 0, "F(mf,AE)");
479
dpd_buf4_init(&T2, CC_TAMPS, 0, 10, 10, 10, 10, 0, "tIAjb");
480
dpd_buf4_init(&Z, CC_TMP1, 0, 10, 5, 10, 5, 0, "Z(IB,AE)");
481
dpd_contract444(&T2, &F, &Z, 0, 1, 1.0, 0.0);
484
dpd_buf4_sort(&Z, CC_TMP0, psrq, 10, 5, "Z(IE,AB)2");
486
dpd_buf4_init(&Z, CC_TMP0, 0, 10, 5, 10, 5, 0, "Z(IE,AB)2");
487
dpd_buf4_sort(&Z, CC_TMP1, qprs, 11, 5, "Z(EI,AB)2");
489
dpd_buf4_init(&Z1, CC_TMP1, 0, 11, 5, 11, 5, 0, "Z(EI,AB)2");
490
dpd_buf4_sort(&Z1, CC_TMP0, pqsr, 11, 5, "Z(EI,BA)");
491
dpd_buf4_init(&Z2, CC_TMP0, 0, 11, 5, 11, 5, 0, "Z(EI,BA)");
492
dpd_buf4_axpy(&Z2, &Z1, -1.0);
494
dpd_buf4_init(&W, CC_HBAR, 0, 11, 5, 11, 7, 0, "WEIAB");
495
dpd_buf4_axpy(&Z1, &W, 1.0);
499
/** <mb||ef> t_im^af + <ma||fe> t_im^bf --> W(ei,ab) **/
500
dpd_buf4_init(&F, CC_FINTS, 0, 10, 5, 10, 5, 1, "F <ia|bc>");
501
dpd_buf4_sort(&F, CC_TMP0, prqs, 10, 5, "F(mf,ae)");
503
dpd_buf4_init(&F, CC_TMP0, 0, 10, 5, 10, 5, 0, "F(mf,ae)");
504
dpd_buf4_init(&T2, CC_TAMPS, 0, 10, 10, 10, 10, 0, "tiajb");
505
dpd_buf4_init(&Z, CC_TMP1, 0, 10, 5, 10, 5, 0, "Z(ib,ae)");
506
dpd_contract444(&T2, &F, &Z, 0, 1, 1.0, 0.0);
507
dpd_buf4_sort(&Z, CC_TMP0, psrq, 10, 5, "Z(ie,ab)2");
511
dpd_buf4_init(&Z, CC_TMP0, 0, 10, 5, 10, 5, 0, "Z(ie,ab)2");
512
dpd_buf4_sort(&Z, CC_TMP1, qprs, 11, 5, "Z(ei,ab)2");
514
dpd_buf4_init(&Z1, CC_TMP1, 0, 11, 5, 11, 5, 0, "Z(ei,ab)2");
515
dpd_buf4_sort(&Z1, CC_TMP0, pqsr, 11, 5, "Z(ei,ba)");
516
dpd_buf4_init(&Z2, CC_TMP0, 0, 11, 5, 11, 5, 0, "Z(ei,ba)");
517
dpd_buf4_axpy(&Z2, &Z1, -1.0);
519
dpd_buf4_init(&W, CC_HBAR, 0, 11, 5, 11, 7, 0, "Weiab");
520
dpd_buf4_axpy(&Z1, &W, 1.0);
524
/** -<Mb|Fe> t_iM^aF + <Ma|Fe> t_iM^bF --> W(ei,ab) **/
525
dpd_buf4_init(&F, CC_FINTS, 0, 10, 5, 10, 5, 0, "F <ia|bc>");
526
dpd_buf4_sort(&F, CC_TMP0, prqs, 10, 5, "F(MF,ae)");
528
dpd_buf4_init(&F, CC_TMP0, 0, 10, 5, 10, 5, 0, "F(MF,ae)");
529
dpd_buf4_init(&T2, CC_TAMPS, 0, 10, 10, 10, 10, 0, "tiaJB");
530
dpd_buf4_init(&Z, CC_TMP1, 0, 10, 5, 10, 5, 0, "Z(ib,ae)");
531
dpd_contract444(&T2, &F, &Z, 0, 1, 1.0, 0.0);
534
dpd_buf4_sort(&Z, CC_TMP0, psrq, 10, 5, "Z(ie,ab)2");
536
dpd_buf4_init(&Z, CC_TMP0, 0, 10, 5, 10, 5, 0, "Z(ie,ab)2");
537
dpd_buf4_sort(&Z, CC_TMP1, qprs, 11, 5, "Z(ei,ab)2");
539
dpd_buf4_init(&Z1, CC_TMP1, 0, 11, 5, 11, 5, 0, "Z(ei,ab)2");
540
dpd_buf4_sort(&Z1, CC_TMP0, pqsr, 11, 5, "Z(ei,ba)");
541
dpd_buf4_init(&Z2, CC_TMP0, 0, 11, 5, 11, 5, 0, "Z(ei,ba)");
542
dpd_buf4_axpy(&Z2, &Z1, -1.0);
544
dpd_buf4_init(&W, CC_HBAR, 0, 11, 5, 11, 7, 0, "Weiab");
545
dpd_buf4_axpy(&Z1, &W, 1.0);
549
/** -<Mb|Ef> t_Mi^Af - <MA||EF> t_iM^bF + <mA|fE> t_im^bf --> W(Ei,Ab) **/
550
dpd_buf4_init(&F, CC_FINTS, 0, 10, 5, 10, 5, 0, "F <ia|bc>");
551
dpd_buf4_sort(&F, CC_TMP0, psrq, 10, 5, "F(Mf,Eb)");
553
dpd_buf4_init(&F, CC_TMP0, 0, 10, 5, 10, 5, 0, "F(Mf,Eb)");
554
dpd_buf4_init(&T2, CC_TAMPS, 0, 10, 10, 10, 10, 0, "tIbjA");
555
dpd_buf4_init(&Z, CC_TMP1, 0, 10, 5, 10, 5, 0, "Z(iA,Eb)");
556
dpd_contract444(&T2, &F, &Z, 1, 1, -1.0, 0.0);
559
dpd_buf4_sort(&Z, CC_TMP0, prqs, 10, 5, "Z(iE,Ab)");
561
dpd_buf4_init(&F, CC_FINTS, 0, 10, 5, 10, 5, 0, "F <ia|bc>");
562
dpd_buf4_sort(&F, CC_TMP1, prqs, 10, 5, "F(mf,AE)");
564
dpd_buf4_init(&F, CC_TMP1, 0, 10, 5, 10, 5, 0, "F(mf,AE)");
565
dpd_buf4_init(&T2, CC_TAMPS, 0, 10, 10, 10, 10, 0, "tiajb");
566
dpd_buf4_init(&Z, CC_TMP2, 0, 10, 5, 10, 5, 0, "Z(ib,AE)");
567
dpd_contract444(&T2, &F, &Z, 0, 1, 1.0, 0.0);
570
dpd_buf4_sort(&Z, CC_TMP1, psrq, 10, 5, "Z(iE,Ab)");
572
dpd_buf4_init(&F, CC_FINTS, 0, 10, 5, 10, 5, 1, "F <ia|bc>");
573
dpd_buf4_sort(&F, CC_TMP2, psrq, 10, 5, "F(MF,EA)");
575
dpd_buf4_init(&F, CC_TMP2, 0, 10, 5, 10, 5, 0, "F(MF,EA)");
576
dpd_buf4_init(&T2, CC_TAMPS, 0, 10, 10, 10, 10, 0, "tiaJB");
577
dpd_buf4_init(&Z, CC_TMP3, 0, 10, 5, 10, 5, 0, "Z(ib,EA)");
578
dpd_contract444(&T2, &F, &Z, 0, 1, -1.0, 0.0);
581
dpd_buf4_sort(&Z, CC_TMP4, prqs, 10, 5, "Z(iE,bA)");
583
dpd_buf4_init(&Z, CC_TMP4, 0, 10, 5, 10, 5, 0, "Z(iE,bA)");
584
dpd_buf4_sort(&Z, CC_TMP2, pqsr, 10, 5, "Z(iE,Ab)");
586
dpd_buf4_init(&Z1, CC_TMP0, 0, 10, 5, 10, 5, 0, "Z(iE,Ab)");
587
dpd_buf4_init(&Z2, CC_TMP1, 0, 10, 5, 10, 5, 0, "Z(iE,Ab)");
588
dpd_buf4_axpy(&Z1, &Z2, 1.0);
590
dpd_buf4_init(&Z1, CC_TMP2, 0, 10, 5, 10, 5, 0, "Z(iE,Ab)");
591
dpd_buf4_axpy(&Z1, &Z2, 1.0);
593
dpd_buf4_sort(&Z2, CC_TMP0, qprs, 11, 5, "Z(Ei,Ab)");
595
dpd_buf4_init(&Z, CC_TMP0, 0, 11, 5, 11, 5, 0, "Z(Ei,Ab)");
596
dpd_buf4_init(&W, CC_HBAR, 0, 11, 5, 11, 5, 0, "WEiAb");
597
dpd_buf4_axpy(&Z, &W, 1.0);
601
/** -<mB|eF> t_mI^aF - <ma||ef> t_Im^Bf + <Ma|Fe> t_IM^BF --> W(eI,aB) **/
602
dpd_buf4_init(&F, CC_FINTS, 0, 10, 5, 10, 5, 0, "F <ia|bc>");
603
dpd_buf4_sort(&F, CC_TMP0, psrq, 10, 5, "F(mF,eB)");
605
dpd_buf4_init(&F, CC_TMP0, 0, 10, 5, 10, 5, 0, "F(mF,eB)");
606
dpd_buf4_init(&T2, CC_TAMPS, 0, 10, 10, 10, 10, 0, "tjAIb");
607
dpd_buf4_init(&Z, CC_TMP1, 0, 10, 5, 10, 5, 0, "Z(Ia,eB)");
608
dpd_contract444(&T2, &F, &Z, 1, 1, -1.0, 0.0);
611
dpd_buf4_sort(&Z, CC_TMP0, prqs, 10, 5, "Z(Ie,aB)");
613
dpd_buf4_init(&F, CC_FINTS, 0, 10, 5, 10, 5, 0, "F <ia|bc>");
614
dpd_buf4_sort(&F, CC_TMP1, prqs, 10, 5, "F(MF,ae)");
616
dpd_buf4_init(&F, CC_TMP1, 0, 10, 5, 10, 5, 0, "F(MF,ae)");
617
dpd_buf4_init(&T2, CC_TAMPS, 0, 10, 10, 10, 10, 0, "tIAJB");
618
dpd_buf4_init(&Z, CC_TMP2, 0, 10, 5, 10, 5, 0, "Z(IB,ae)");
619
dpd_contract444(&T2, &F, &Z, 0, 1, 1.0, 0.0);
622
dpd_buf4_sort(&Z, CC_TMP1, psrq, 10, 5, "Z(Ie,aB)");
624
dpd_buf4_init(&F, CC_FINTS, 0, 10, 5, 10, 5, 1, "F <ia|bc>");
625
dpd_buf4_sort(&F, CC_TMP2, psrq, 10, 5, "F(mf,ea)");
627
dpd_buf4_init(&F, CC_TMP2, 0, 10, 5, 10, 5, 0, "F(mf,ea)");
628
dpd_buf4_init(&T2, CC_TAMPS, 0, 10, 10, 10, 10, 0, "tIAjb");
629
dpd_buf4_init(&Z, CC_TMP3, 0, 10, 5, 10, 5, 0, "Z(IB,ea)");
630
dpd_contract444(&T2, &F, &Z, 0, 1, -1.0, 0.0);
633
dpd_buf4_sort(&Z, CC_TMP4, prqs, 10, 5, "Z(Ie,Ba)");
635
dpd_buf4_init(&Z, CC_TMP4, 0, 10, 5, 10, 5, 0, "Z(Ie,Ba)");
636
dpd_buf4_sort(&Z, CC_TMP2, pqsr, 10, 5, "Z(Ie,aB)");
638
dpd_buf4_init(&Z1, CC_TMP0, 0, 10, 5, 10, 5, 0, "Z(Ie,aB)");
639
dpd_buf4_init(&Z2, CC_TMP1, 0, 10, 5, 10, 5, 0, "Z(Ie,aB)");
640
dpd_buf4_axpy(&Z1, &Z2, 1.0);
642
dpd_buf4_init(&Z1, CC_TMP2, 0, 10, 5, 10, 5, 0, "Z(Ie,aB)");
643
dpd_buf4_axpy(&Z1, &Z2, 1.0);
645
dpd_buf4_sort(&Z2, CC_TMP0, qprs, 11, 5, "Z(eI,aB)");
647
dpd_buf4_init(&Z, CC_TMP0, 0, 11, 5, 11, 5, 0, "Z(eI,aB)");
648
dpd_buf4_init(&W, CC_HBAR, 0, 11, 5, 11, 5, 0, "WeIaB");
649
dpd_buf4_axpy(&Z, &W, 1.0);
653
/** Final terms of Wabei **/
655
/** t_IN^BF <MN||EF> --> Z_IBME **/
656
dpd_buf4_init(&Z, CC_TMP0, 0, 10, 10, 10, 10, 0, "Z(IB,ME)");
657
dpd_buf4_init(&T2, CC_TAMPS, 0, 10, 10, 10, 10, 0, "tIAJB");
658
dpd_buf4_init(&D, CC_DINTS, 0, 10, 10, 10, 10, 0, "D <ij||ab> (ia,jb)");
659
dpd_contract444(&T2, &D, &Z, 0, 0, 1.0, 0.0);
662
dpd_buf4_init(&D, CC_DINTS, 0, 10, 10, 10, 10, 0, "D <ij|ab> (ia,jb)");
663
dpd_buf4_init(&T2, CC_TAMPS, 0, 10, 10, 10, 10, 0, "tIAjb");
664
dpd_contract444(&T2, &D, &Z, 0, 0, 1.0, 1.0);
667
dpd_buf4_sort(&Z, CC_TMP1, psrq, 10, 10, "Z(IE,MB)");
670
/** t_M^A ( -<MB||IE> + Z1_IEMB ) --> Z2_EIAB **/
671
dpd_buf4_init(&Z1, CC_TMP1, 0, 10, 10, 10, 10, 0, "Z(IE,MB)");
672
dpd_buf4_init(&C, CC_CINTS, 0, 10, 10, 10, 10, 0, "C <ia||jb>");
673
dpd_buf4_axpy(&C, &Z1, -1.0);
675
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
676
dpd_buf4_init(&Z2, CC_TMP0, 0, 10, 5, 10, 5, 0, "Z2(IE,AB)");
677
dpd_contract244(&T1, &Z1, &Z2, 0, 2, 1, 1.0, 0.0);
678
dpd_file2_close(&T1);
680
dpd_buf4_sort(&Z2, CC_TMP1, qprs, 11, 5, "Z(EI,AB)2");
682
dpd_buf4_init(&Z, CC_TMP1, 0, 11, 5, 11, 5, 0, "Z(EI,AB)2");
683
dpd_buf4_sort(&Z, CC_TMP0, pqsr, 11, 5, "Z(EI,BA)");
686
/** Z1_EIAB - Z2_EIBA --> W_EIAB **/
687
dpd_buf4_init(&Z1, CC_TMP1, 0, 11, 5, 11, 5, 0, "Z(EI,AB)2");
688
dpd_buf4_init(&Z2, CC_TMP0, 0, 11, 5, 11, 5, 0, "Z(EI,BA)");
689
dpd_buf4_axpy(&Z1, &Z2, -1.0);
691
dpd_buf4_init(&W, CC_HBAR, 0, 11, 5, 11, 7, 0, "WEIAB");
692
dpd_buf4_axpy(&Z2, &W, 1.0);
697
/** t_in^bf <mn||ef> --> Z_ibme **/
698
dpd_buf4_init(&Z, CC_TMP0, 0, 10, 10, 10, 10, 0, "Z(ib,me)");
699
dpd_buf4_init(&T2, CC_TAMPS, 0, 10, 10, 10, 10, 0, "tiajb");
700
dpd_buf4_init(&D, CC_DINTS, 0, 10, 10, 10, 10, 0, "D <ij||ab> (ia,jb)");
701
dpd_contract444(&T2, &D, &Z, 0, 0, 1.0, 0.0);
704
dpd_buf4_init(&D, CC_DINTS, 0, 10, 10, 10, 10, 0, "D <ij|ab> (ia,jb)");
705
dpd_buf4_init(&T2, CC_TAMPS, 0, 10, 10, 10, 10, 0, "tiaJB");
706
dpd_contract444(&T2, &D, &Z, 0, 0, 1.0, 1.0);
709
dpd_buf4_sort(&Z, CC_TMP1, psrq, 10, 10, "Z(ie,mb)");
712
/** t_m^a ( -<mb||ie> + Z1_iemb ) --> Z2_eiab **/
713
dpd_buf4_init(&Z1, CC_TMP1, 0, 10, 10, 10, 10, 0, "Z(ie,mb)");
714
dpd_buf4_init(&C, CC_CINTS, 0, 10, 10, 10, 10, 0, "C <ia||jb>");
715
dpd_buf4_axpy(&C, &Z1, -1.0);
717
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
718
dpd_buf4_init(&Z2, CC_TMP0, 0, 10, 5, 10, 5, 0, "Z2(ie,ab)");
719
dpd_contract244(&T1, &Z1, &Z2, 0, 2, 1, 1.0, 0.0);
720
dpd_file2_close(&T1);
722
dpd_buf4_sort(&Z2, CC_TMP1, qprs, 11, 5, "Z(ei,ab)2");
724
dpd_buf4_init(&Z, CC_TMP1, 0, 11, 5, 11, 5, 0, "Z(ei,ab)2");
725
dpd_buf4_sort(&Z, CC_TMP0, pqsr, 11, 5, "Z(ei,ba)");
728
/** - Z1_eiab + Z2_eiba --> W_eiab **/
729
dpd_buf4_init(&Z1, CC_TMP1, 0, 11, 5, 11, 5, 0, "Z(ei,ab)2");
730
dpd_buf4_init(&Z2, CC_TMP0, 0, 11, 5, 11, 5, 0, "Z(ei,ba)");
731
dpd_buf4_axpy(&Z1, &Z2, -1.0);
733
dpd_buf4_init(&W, CC_HBAR, 0, 11, 5, 11, 7, 0, "Weiab");
734
dpd_buf4_axpy(&Z2, &W, 1.0);
738
/** t_in^bf <Mn|Ef> + t_iN^bF <MN||EF> --> Z1_MEib **/
739
dpd_buf4_init(&Z, CC_TMP0, 0, 10, 10, 10, 10, 0, "Z(ME,ib)");
740
dpd_buf4_init(&D, CC_DINTS, 0, 10, 10, 10, 10, 0, "D <ij|ab> (ia,jb)");
741
dpd_buf4_init(&T2, CC_TAMPS, 0, 10, 10, 10, 10, 0, "tiajb");
742
dpd_contract444(&D, &T2, &Z, 0, 0, 1.0, 0.0);
745
dpd_buf4_init(&D, CC_DINTS, 0, 10, 10, 10, 10, 0, "D <ij||ab> (ia,jb)");
746
dpd_buf4_init(&T2, CC_TAMPS, 0, 10, 10, 10, 10, 0, "tiaJB");
747
dpd_contract444(&D, &T2, &Z, 0, 0, 1.0, 1.0);
752
/** - t_Ni^Af <mN|fE> --> Z2_mEiA **/
753
dpd_buf4_init(&D, CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij|ab>");
754
dpd_buf4_sort(&D, CC_TMP1, psrq, 10, 11, "D(mE,fN)");
756
dpd_buf4_init(&D, CC_TMP1, 0, 10, 11, 10, 11, 0, "D(mE,fN)");
757
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tiJaB");
758
dpd_buf4_sort(&T2, CC_TMP2, psrq, 10, 11, "T2(iA,fN)");
760
dpd_buf4_init(&D, CC_TMP1, 0, 10, 11, 10, 11, 0, "D(mE,fN)");
761
dpd_buf4_init(&T2, CC_TMP2, 0, 10, 11, 10, 11, 0, "T2(iA,fN)");
762
dpd_buf4_init(&Z, CC_TMP3, 0, 10, 10, 10, 10, 0, "Z(mE,iA)");
763
dpd_contract444(&D, &T2, &Z, 0, 0, 1.0, 0.0);
768
dpd_buf4_init(&Z, CC_TMP0, 0, 10, 10, 10, 10, 0, "Z(ME,ib)");
769
dpd_buf4_sort(&Z, CC_TMP1, psrq, 10, 10, "Z(Mb,iE)");
771
dpd_buf4_init(&Z, CC_TMP1, 0, 10, 10, 10, 10, 0, "Z(Mb,iE)");
772
dpd_buf4_sort(&Z, CC_TMP0, pqsr, 10, 11, "Z(Mb,Ei)");
774
dpd_buf4_init(&Z, CC_TMP3, 0, 10, 10, 10, 10, 0, "Z(mE,iA)");
775
dpd_buf4_sort(&Z, CC_TMP1, psrq, 10, 10, "Z(mA,iE)");
778
/** - t_M^A ( <Mb|Ei> + Z(Mb,Ei) ) --> Z1(Ab,Ei) **/
779
dpd_buf4_init(&D, CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij|ab>");
780
dpd_buf4_sort(&D, CC_TMP2, psrq, 10, 11, "D(Mb,Ei)");
782
dpd_buf4_init(&D, CC_TMP2, 0, 10, 11, 10, 11, 0, "D(Mb,Ei)");
783
dpd_buf4_init(&Z, CC_TMP0, 0, 10, 11, 10, 11, 0, "Z(Mb,Ei)");
784
dpd_buf4_axpy(&D, &Z, 1.0);
786
dpd_buf4_init(&Z1, CC_TMP2, 0, 5, 11, 5, 11, 0, "Z1(Ab,Ei)");
787
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
788
dpd_contract244(&T1, &Z, &Z1, 0, 0, 0, -1.0, 0.0);
789
dpd_file2_close(&T1);
791
dpd_buf4_sort(&Z1, CC_TMP0, rspq, 11, 5, "Z1(Ei,Ab)");
794
/** t_m^b ( - <mA|iE> + Z(mA,iE) ) --> Z2(Ab,Ei) **/
795
dpd_buf4_init(&C, CC_CINTS, 0, 10, 10, 10, 10, 0, "C <ia|jb>");
796
dpd_buf4_init(&Z, CC_TMP1, 0, 10, 10, 10, 10, 0, "Z(mA,iE)");
797
dpd_buf4_axpy(&C, &Z, -1.0);
799
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
800
dpd_buf4_init(&Z2, CC_TMP2, 0, 5, 10, 5, 10, 0, "Z2(bA,iE)");
801
dpd_contract244(&T1, &Z, &Z2, 0, 0, 0, 1.0, 0.0);
802
dpd_file2_close(&T1);
804
dpd_buf4_sort(&Z2, CC_TMP1, qprs, 5, 10, "Z2(Ab,iE)");
806
dpd_buf4_init(&Z2, CC_TMP1, 0, 5, 10, 5, 10, 0, "Z2(Ab,iE)");
807
dpd_buf4_sort(&Z2, CC_TMP2, pqsr, 5, 11, "Z2(Ab,Ei)");
809
dpd_buf4_init(&Z2, CC_TMP2, 0, 5, 11, 5, 11, 0, "Z2(Ab,Ei)");
810
dpd_buf4_sort(&Z2, CC_TMP1, rspq, 11, 5, "Z2(Ei,Ab)");
813
/** Z1(Ei,Ab) + Z2(Ei,Ab) --> W(Ei,Ab) **/
814
dpd_buf4_init(&W, CC_HBAR, 0, 11, 5, 11, 5, 0, "WEiAb");
815
dpd_buf4_init(&Z1, CC_TMP0, 0, 11, 5, 11, 5, 0, "Z1(Ei,Ab)");
816
dpd_buf4_axpy(&Z1, &W, 1.0);
818
dpd_buf4_init(&Z2, CC_TMP1, 0, 11, 5, 11, 5, 0, "Z2(Ei,Ab)");
819
dpd_buf4_axpy(&Z2, &W, 1.0);
823
/** t_IN^BF <mN|eF> + t_In^Bf <mn||ef> --> Z1_meIB **/
824
dpd_buf4_init(&Z, CC_TMP0, 0, 10, 10, 10, 10, 0, "Z(me,IB)");
825
dpd_buf4_init(&D, CC_DINTS, 0, 10, 10, 10, 10, 0, "D <ij|ab> (ia,jb)");
826
dpd_buf4_init(&T2, CC_TAMPS, 0, 10, 10, 10, 10, 0, "tIAJB");
827
dpd_contract444(&D, &T2, &Z, 0, 0, 1.0, 0.0);
830
dpd_buf4_init(&D, CC_DINTS, 0, 10, 10, 10, 10, 0, "D <ij||ab> (ia,jb)");
831
dpd_buf4_init(&T2, CC_TAMPS, 0, 10, 10, 10, 10, 0, "tIAjb");
832
dpd_contract444(&D, &T2, &Z, 0, 0, 1.0, 1.0);
837
/** - t_Ni^Af <mN|fE> --> Z2_mEiA **/
838
dpd_buf4_init(&D, CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij|ab>");
839
dpd_buf4_sort(&D, CC_TMP1, psrq, 10, 11, "D(Me,Fn)");
841
dpd_buf4_init(&D, CC_TMP1, 0, 10, 11, 10, 11, 0, "D(Me,Fn)");
842
dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tIjAb");
843
dpd_buf4_sort(&T2, CC_TMP2, psrq, 10, 11, "T2(Ia,Fn)");
845
dpd_buf4_init(&D, CC_TMP1, 0, 10, 11, 10, 11, 0, "D(Me,Fn)");
846
dpd_buf4_init(&T2, CC_TMP2, 0, 10, 11, 10, 11, 0, "T2(Ia,Fn)");
847
dpd_buf4_init(&Z, CC_TMP3, 0, 10, 10, 10, 10, 0, "Z(Me,Ia)");
848
dpd_contract444(&D, &T2, &Z, 0, 0, 1.0, 0.0);
853
dpd_buf4_init(&Z, CC_TMP0, 0, 10, 10, 10, 10, 0, "Z(me,IB)");
854
dpd_buf4_sort(&Z, CC_TMP1, psrq, 10, 10, "Z(mB,Ie)");
856
dpd_buf4_init(&Z, CC_TMP1, 0, 10, 10, 10, 10, 0, "Z(mB,Ie)");
857
dpd_buf4_sort(&Z, CC_TMP0, pqsr, 10, 11, "Z(mB,eI)");
859
dpd_buf4_init(&Z, CC_TMP3, 0, 10, 10, 10, 10, 0, "Z(Me,Ia)");
860
dpd_buf4_sort(&Z, CC_TMP1, psrq, 10, 10, "Z(Ma,Ie)");
863
/** - t_m^a ( <mB|eI> + Z(mB,eI) ) --> Z1(aB,eI) **/
864
dpd_buf4_init(&D, CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij|ab>");
865
dpd_buf4_sort(&D, CC_TMP2, psrq, 10, 11, "D(mB,eI)");
867
dpd_buf4_init(&D, CC_TMP2, 0, 10, 11, 10, 11, 0, "D(mB,eI)");
868
dpd_buf4_init(&Z, CC_TMP0, 0, 10, 11, 10, 11, 0, "Z(mB,eI)");
869
dpd_buf4_axpy(&D, &Z, 1.0);
871
dpd_buf4_init(&Z1, CC_TMP2, 0, 5, 11, 5, 11, 0, "Z1(aB,eI)");
872
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
873
dpd_contract244(&T1, &Z, &Z1, 0, 0, 0, -1.0, 0.0);
874
dpd_file2_close(&T1);
876
dpd_buf4_sort(&Z1, CC_TMP0, rspq, 11, 5, "Z1(eI,aB)");
879
/** t_M^B ( - <Ma|Ie> + Z(Ma,Ie) ) --> Z2(aB,eI) **/
880
dpd_buf4_init(&C, CC_CINTS, 0, 10, 10, 10, 10, 0, "C <ia|jb>");
881
dpd_buf4_init(&Z, CC_TMP1, 0, 10, 10, 10, 10, 0, "Z(Ma,Ie)");
882
dpd_buf4_axpy(&C, &Z, -1.0);
884
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
885
dpd_buf4_init(&Z2, CC_TMP2, 0, 5, 10, 5, 10, 0, "Z2(Ba,Ie)");
886
dpd_contract244(&T1, &Z, &Z2, 0, 0, 0, 1.0, 0.0);
887
dpd_file2_close(&T1);
889
dpd_buf4_sort(&Z2, CC_TMP1, qprs, 5, 10, "Z2(aB,Ie)");
891
dpd_buf4_init(&Z2, CC_TMP1, 0, 5, 10, 5, 10, 0, "Z2(aB,Ie)");
892
dpd_buf4_sort(&Z2, CC_TMP2, pqsr, 5, 11, "Z2(aB,eI)");
894
dpd_buf4_init(&Z2, CC_TMP2, 0, 5, 11, 5, 11, 0, "Z2(aB,eI)");
895
dpd_buf4_sort(&Z2, CC_TMP1, rspq, 11, 5, "Z2(eI,aB)");
898
/** Z1(eI,aB) + Z2(eI,aB) --> W(eI,aB) **/
899
dpd_buf4_init(&W, CC_HBAR, 0, 11, 5, 11, 5, 0, "WeIaB");
900
dpd_buf4_init(&Z1, CC_TMP0, 0, 11, 5, 11, 5, 0, "Z1(eI,aB)");
901
dpd_buf4_axpy(&Z1, &W, 1.0);
903
dpd_buf4_init(&Z2, CC_TMP1, 0, 11, 5, 11, 5, 0, "Z2(eI,aB)");
904
dpd_buf4_axpy(&Z2, &W, 1.0);