2
#include <libdpd/dpd.h>
8
int h, nirreps, i, a, m, e, I, A, M, E, Isym, Asym, Msym, Esym, row, col;
9
int j, b, J, B, Jsym, Bsym;
11
dpdfile2 T1, L1, g, ZZ, ZZ2, T1A, T1B;
12
dpdbuf4 G, L, T, V, Z, Z1, Z2;
14
nirreps = moinfo.nirreps;
16
/* ( g(I,M) + L(M,E) T(I,E) ) --> Z(I,M)(TMP0) */
17
dpd_file2_init(&g, CC_OEI, 0, 0, 0, "GMI");
18
dpd_file2_copy(&g, CC_TMP0, "Z(I,M)");
20
dpd_file2_init(&ZZ, CC_TMP0, 0, 0, 0, "Z(I,M)");
21
dpd_file2_init(&L1, CC_OEI, 0, 0, 1, "LIA");
22
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
23
dpd_contract222(&T1, &L1, &ZZ, 0, 0, 1.0, 1.0);
28
/* ( g(i,m) + L(m,e) T(i,e) ) --> Z(i,m)(TMP1) */
29
dpd_file2_init(&g, CC_OEI, 0, 0, 0, "Gmi");
30
dpd_file2_copy(&g, CC_TMP1, "Z(i,m)");
32
dpd_file2_init(&ZZ, CC_TMP1, 0, 0, 0, "Z(i,m)");
33
dpd_file2_init(&L1, CC_OEI, 0, 0, 1, "Lia");
34
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
35
dpd_contract222(&T1, &L1, &ZZ, 0, 0, 1.0, 1.0);
40
/* ( g(E,A) - L(M,E) T(M,A) ) --> Z(E,A)(TMP2) */
41
dpd_file2_init(&g, CC_OEI, 0, 1, 1, "GAE");
42
dpd_file2_copy(&g, CC_TMP2, "Z(E,A)");
44
dpd_file2_init(&ZZ, CC_TMP2, 0, 1, 1, "Z(E,A)");
45
dpd_file2_init(&L1, CC_OEI, 0, 0, 1, "LIA");
46
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
47
dpd_contract222(&L1, &T1, &ZZ, 1, 1, -1.0, 1.0);
52
/* ( g(e,a) - L(m,e) T(m,a) ) --> Z(e,a)(TMP3) */
53
dpd_file2_init(&g, CC_OEI, 0, 1, 1, "Gae");
54
dpd_file2_copy(&g, CC_TMP3, "Z(e,a)");
56
dpd_file2_init(&ZZ, CC_TMP3, 0, 1, 1, "Z(e,a)");
57
dpd_file2_init(&L1, CC_OEI, 0, 0, 1, "Lia");
58
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
59
dpd_contract222(&L1, &T1, &ZZ, 1, 1, -1.0, 1.0);
64
dpd_file2_init(&T1A, CC_OEI, 0, 0, 1, "tIA");
65
dpd_file2_mat_init(&T1A);
66
dpd_file2_mat_rd(&T1A);
67
dpd_file2_init(&T1B, CC_OEI, 0, 0, 1, "tia");
68
dpd_file2_mat_init(&T1B);
69
dpd_file2_mat_rd(&T1B);
71
/* ( - T(IA,ME) + 2 * T(I,E) T(M,A) ) --> Z(IA,ME) */
72
dpd_buf4_init(&T, CC_TAMPS, 0, 10, 10, 10, 10, 0, "tIAJB");
73
dpd_buf4_copy(&T, CC_TMP4, "Z(IA,ME)");
75
dpd_buf4_init(&Z, CC_TMP4, 0, 10, 10, 10, 10, 0, "Z(IA,ME)");
76
dpd_buf4_scm(&Z, -1.0);
77
for(h=0; h < nirreps; h++) {
78
dpd_buf4_mat_irrep_init(&Z, h); 0,
79
dpd_buf4_mat_irrep_rd(&Z, h);
80
for(row=0; row < Z.params->rowtot[h]; row++) {
81
i = Z.params->roworb[h][row][0];
82
a = Z.params->roworb[h][row][1];
83
I = T1A.params->rowidx[i]; Isym = T1A.params->psym[i];
84
A = T1A.params->colidx[a]; Asym = T1A.params->qsym[a];
86
for(col=0; col < Z.params->coltot[h]; col++) {
87
m = Z.params->colorb[h][col][0];
88
e = Z.params->colorb[h][col][1];
89
M = T1A.params->rowidx[m]; Msym = T1A.params->psym[m];
90
E = T1A.params->colidx[e]; Esym = T1A.params->qsym[e];
92
if((Isym==Esym) && (Msym==Asym))
93
Z.matrix[h][row][col] += (2* T1A.matrix[Isym][I][E] *
94
T1A.matrix[Msym][M][A]);
97
dpd_buf4_mat_irrep_wrt(&Z, h);
98
dpd_buf4_mat_irrep_close(&Z, h);
102
/* ( - T(ia,me) + 2 * T(i,e) T(m,a) ) --> Z(ia,me) */
103
dpd_buf4_init(&T, CC_TAMPS, 0, 10, 10, 10, 10, 0, "tiajb");
104
dpd_buf4_copy(&T, CC_TMP5, "Z(ia,me)");
106
dpd_buf4_init(&Z, CC_TMP5, 0, 10, 10, 10, 10, 0, "Z(ia,me)");
107
dpd_buf4_scm(&Z, -1.0);
108
for(h=0; h < nirreps; h++) {
109
dpd_buf4_mat_irrep_init(&Z, h); 0,
110
dpd_buf4_mat_irrep_rd(&Z, h);
111
for(row=0; row < Z.params->rowtot[h]; row++) {
112
i = Z.params->roworb[h][row][0];
113
a = Z.params->roworb[h][row][1];
114
I = T1B.params->rowidx[i]; Isym = T1B.params->psym[i];
115
A = T1B.params->colidx[a]; Asym = T1B.params->qsym[a];
117
for(col=0; col < Z.params->coltot[h]; col++) {
118
m = Z.params->colorb[h][col][0];
119
e = Z.params->colorb[h][col][1];
120
M = T1B.params->rowidx[m]; Msym = T1B.params->psym[m];
121
E = T1B.params->colidx[e]; Esym = T1B.params->qsym[e];
123
if((Isym==Esym) && (Msym==Asym))
124
Z.matrix[h][row][col] += (2* T1B.matrix[Isym][I][E] *
125
T1B.matrix[Msym][M][A]);
128
dpd_buf4_mat_irrep_wrt(&Z, h);
129
dpd_buf4_mat_irrep_close(&Z, h);
133
/* ( - T(iA,Me) + 2 * T(i,e) T(M,A) ) --> Z(iA,Me) */
134
dpd_buf4_init(&T, CC_TAMPS, 0, 10, 10, 10, 10, 0, "tjAIb");
135
dpd_buf4_copy(&T, CC_TMP6, "Z(iA,Me)");
137
dpd_buf4_init(&Z, CC_TMP6, 0, 10, 10, 10, 10, 0, "Z(iA,Me)");
138
for(h=0; h < nirreps; h++) {
139
dpd_buf4_mat_irrep_init(&Z, h); 0,
140
dpd_buf4_mat_irrep_rd(&Z, h);
141
for(row=0; row < Z.params->rowtot[h]; row++) {
142
i = Z.params->roworb[h][row][0];
143
a = Z.params->roworb[h][row][1];
144
I = T1B.params->rowidx[i]; Isym = T1B.params->psym[i];
145
A = T1A.params->colidx[a]; Asym = T1A.params->qsym[a];
147
for(col=0; col < Z.params->coltot[h]; col++) {
148
m = Z.params->colorb[h][col][0];
149
e = Z.params->colorb[h][col][1];
150
M = T1A.params->rowidx[m]; Msym = T1A.params->psym[m];
151
E = T1B.params->colidx[e]; Esym = T1B.params->qsym[e];
153
if((Isym==Esym) && (Msym==Asym))
154
Z.matrix[h][row][col] += (2* T1B.matrix[Isym][I][E] *
155
T1A.matrix[Msym][M][A]);
158
dpd_buf4_mat_irrep_wrt(&Z, h);
159
dpd_buf4_mat_irrep_close(&Z, h);
163
/* ( - T(Ia,mE) + 2 * T(I,E) T(m,a) ) --> Z(Ia,mE) */
164
dpd_buf4_init(&T, CC_TAMPS, 0, 10, 10, 10, 10, 0, "tIbjA");
165
dpd_buf4_copy(&T, CC_TMP7, "Z(Ia,mE)");
167
dpd_buf4_init(&Z, CC_TMP7, 0, 10, 10, 10, 10, 0, "Z(Ia,mE)");
168
for(h=0; h < nirreps; h++) {
169
dpd_buf4_mat_irrep_init(&Z, h); 0,
170
dpd_buf4_mat_irrep_rd(&Z, h);
171
for(row=0; row < Z.params->rowtot[h]; row++) {
172
i = Z.params->roworb[h][row][0];
173
a = Z.params->roworb[h][row][1];
174
I = T1A.params->rowidx[i]; Isym = T1A.params->psym[i];
175
A = T1B.params->colidx[a]; Asym = T1B.params->qsym[a];
177
for(col=0; col < Z.params->coltot[h]; col++) {
178
m = Z.params->colorb[h][col][0];
179
e = Z.params->colorb[h][col][1];
180
M = T1B.params->rowidx[m]; Msym = T1B.params->psym[m];
181
E = T1A.params->colidx[e]; Esym = T1A.params->qsym[e];
183
if((Isym==Esym) && (Msym==Asym))
184
Z.matrix[h][row][col] += (2* T1A.matrix[Isym][I][E] *
185
T1B.matrix[Msym][M][A]);
188
dpd_buf4_mat_irrep_wrt(&Z, h);
189
dpd_buf4_mat_irrep_close(&Z, h);
193
dpd_file2_mat_close(&T1A);
194
dpd_file2_close(&T1A);
195
dpd_file2_mat_close(&T1B);
196
dpd_file2_close(&T1B);
199
dpd_buf4_init(&L, CC_LAMPS, 0, 2, 7, 2, 7, 0, "LIJAB");
200
dpd_buf4_copy(&L, CC_GAMMA, "GIJAB");
202
dpd_buf4_init(&G, CC_GAMMA, 0, 2, 7, 2, 7, 0, "GIJAB");
204
dpd_buf4_init(&T, CC_TAMPS, 0, 2, 7, 2, 7, 0, "tauIJAB");
205
dpd_buf4_axpy(&T, &G, 1.0);
207
/* V(IJ,MN) Tau(MN,AB) */
208
dpd_buf4_init(&T, CC_TAMPS, 0, 2, 7, 2, 7, 0, "tauIJAB");
209
dpd_buf4_init(&V, CC_MISC, 0, 2, 2, 2, 2, 0, "VMNIJ");
210
dpd_contract444(&V, &T, &G, 0, 1, 1.0, 1.0);
214
/* - ( Z(I,M) Tau(MJ,AB) - Z(J,M) Tau(MI,AB) ) */
215
dpd_buf4_init(&Z1, CC_TMP8, 0, 0, 7, 0, 7, 0, "Z1(IJ,AB)");
216
dpd_buf4_init(&T, CC_TAMPS, 0, 0, 7, 2, 7, 0, "tauIJAB");
217
dpd_file2_init(&ZZ, CC_TMP0, 0, 0, 0, "Z(I,M)");
218
dpd_contract244(&ZZ, &T, &Z1, 1, 0, 0, -1.0, 0.0);
219
dpd_file2_close(&ZZ);
221
dpd_buf4_sort(&Z1, CC_TMP9, qprs, 0, 7, "Z2(JI,AB)");
222
dpd_buf4_init(&Z2, CC_TMP9, 0, 0, 7, 0, 7, 0, "Z2(JI,AB)");
223
dpd_buf4_axpy(&Z2, &Z1, -1.0);
225
dpd_buf4_init(&G, CC_GAMMA, 0, 0, 7, 2, 7, 0, "GIJAB");
226
dpd_buf4_axpy(&Z1, &G, 1.0);
229
/* - ( Z(E,A) Tau(IJ,BE) - Z(E,B) Tau(IJ,AE) ) */
230
dpd_buf4_init(&Z1, CC_TMP8, 0, 2, 5, 2, 5, 0, "ZZ1(IJ,AB)");
231
dpd_buf4_init(&T, CC_TAMPS, 0, 2, 5, 2, 7, 0, "tauIJAB");
232
dpd_file2_init(&ZZ, CC_TMP2, 0, 1, 1, "Z(E,A)");
233
dpd_contract424(&T, &ZZ, &Z1, 3, 0, 0, 1.0, 0.0);
234
dpd_file2_close(&ZZ);
236
dpd_buf4_sort(&Z1, CC_TMP9, pqsr, 2, 5, "Z2(IJ,BA)");
237
dpd_buf4_init(&Z2, CC_TMP9, 0, 2, 5, 2, 5, 0, "Z2(IJ,BA)");
238
dpd_buf4_axpy(&Z2, &Z1, -1.0);
240
dpd_buf4_init(&G, CC_GAMMA, 0, 2, 5, 2, 7, 0, "GIJAB");
241
dpd_buf4_axpy(&Z1, &G, 1.0);
244
/* - P(IJ) P(AB) ( T'(IA,ME) (TMP4) V(JB,ME) + T(IA,me) (T2) V(JB,me) ) */
245
dpd_buf4_init(&Z, CC_TMP8, 0, 10, 10, 10, 10, 0, "Z(IA,JB)");
246
dpd_buf4_init(&T, CC_TMP4, 0, 10, 10, 10, 10, 0, "Z(IA,ME)");
247
dpd_buf4_init(&V, CC_MISC, 0, 10, 10, 10, 10, 0, "VIAJB");
248
dpd_contract444(&T, &V, &Z, 0, 0, 1.0, 0.0);
251
dpd_buf4_init(&T, CC_TAMPS, 0, 10, 10, 10, 10, 0, "tIAjb");
252
dpd_buf4_init(&V, CC_MISC, 0, 10, 10, 10, 10, 0, "VIAjb");
253
dpd_contract444(&T, &V, &Z, 0, 0, -1.0, 1.0);
256
dpd_buf4_sort(&Z, CC_TMP9, rqps, 10, 10, "Z(JA,IB)");
257
dpd_buf4_sort(&Z, CC_TMP10, psrq, 10, 10, "Z(IB,JA)");
258
dpd_buf4_sort(&Z, CC_TMP11, rspq, 10, 10, "Z(JB,IA)");
259
dpd_buf4_init(&Z1, CC_TMP9, 0, 10, 10, 10, 10, 0, "Z(JA,IB)");
260
dpd_buf4_axpy(&Z1, &Z, -1.0);
262
dpd_buf4_init(&Z1, CC_TMP10, 0, 10, 10, 10, 10, 0, "Z(IB,JA)");
263
dpd_buf4_axpy(&Z1, &Z, -1.0);
265
dpd_buf4_init(&Z1, CC_TMP11, 0, 10, 10, 10, 10, 0, "Z(JB,IA)");
266
dpd_buf4_axpy(&Z1, &Z, 1.0);
268
dpd_buf4_sort(&Z, CC_TMP9, prqs, 0, 5, "Z(IJ,AB)");
270
dpd_buf4_init(&G, CC_GAMMA, 0, 0, 5, 2, 7, 0, "GIJAB");
271
dpd_buf4_init(&Z, CC_TMP9, 0, 0, 5, 0, 5, 0, "Z(IJ,AB)");
272
/* I don't understand this factor of 1/2 that shows up here */
273
dpd_buf4_axpy(&Z, &G, -0.5);
276
/* T'(IA,ME) (TMP4) L(M,E) + T'(IA,me) (T2) L(m,e) --> ZZ(I,A) */
277
dpd_file2_init(&ZZ, CC_TMP8, 0, 0, 1, "ZZ(I,A)");
278
dpd_file2_init(&L1, CC_OEI, 0, 0, 1, "LIA");
279
dpd_buf4_init(&T, CC_TMP4, 0, 10, 10, 10, 10, 0, "Z(IA,ME)");
280
dpd_contract422(&T, &L1, &ZZ, 0, 0, 1.0, 0.0);
282
dpd_file2_close(&L1);
283
dpd_file2_init(&L1, CC_OEI, 0, 0, 1, "Lia");
284
dpd_buf4_init(&T, CC_TAMPS, 0, 10, 10, 10, 10, 0, "tIAjb");
285
dpd_contract422(&T, &L1, &ZZ, 0, 0, -1.0, 1.0);
287
dpd_file2_close(&L1);
288
dpd_file2_close(&ZZ);
289
/* - P(IJ) P(AB) ZZ(I,A) T(J,B) --> G(IJ,AB) */
290
dpd_file2_init(&ZZ, CC_TMP8, 0, 0, 1, "ZZ(I,A)");
291
dpd_file2_mat_init(&ZZ);
292
dpd_file2_mat_rd(&ZZ);
293
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
294
dpd_file2_mat_init(&T1);
295
dpd_file2_mat_rd(&T1);
297
dpd_buf4_init(&G, CC_GAMMA, 0, 2, 7, 2, 7, 0, "GIJAB");
298
for(h=0; h < nirreps; h++) {
299
dpd_buf4_mat_irrep_init(&G, h); 0,
300
dpd_buf4_mat_irrep_rd(&G, h);
301
for(row=0; row < G.params->rowtot[h]; row++) {
302
i = G.params->roworb[h][row][0];
303
j = G.params->roworb[h][row][1];
305
for(col=0; col < G.params->coltot[h]; col++) {
306
a = G.params->colorb[h][col][0];
307
b = G.params->colorb[h][col][1];
311
I = ZZ.params->rowidx[i]; Isym = ZZ.params->psym[i];
312
J = T1.params->rowidx[j]; Jsym = T1.params->psym[j];
313
A = ZZ.params->colidx[a]; Asym = ZZ.params->qsym[a];
314
B = T1.params->colidx[b]; Bsym = T1.params->qsym[b];
316
if((Isym==Asym) && (Jsym==Bsym))
317
value += ZZ.matrix[Isym][I][A] * T1.matrix[Jsym][J][B];
319
I = T1.params->rowidx[i]; Isym = T1.params->psym[i];
320
J = ZZ.params->rowidx[j]; Jsym = ZZ.params->psym[j];
322
if((Jsym==Asym) && (Isym==Bsym))
323
value -= ZZ.matrix[Jsym][J][A] * T1.matrix[Isym][I][B];
325
I = ZZ.params->rowidx[i]; Isym = ZZ.params->psym[i];
326
J = T1.params->rowidx[j]; Jsym = T1.params->psym[j];
327
A = T1.params->colidx[a]; Asym = T1.params->qsym[a];
328
B = ZZ.params->colidx[b]; Bsym = ZZ.params->qsym[b];
330
if((Isym==Bsym) && (Jsym==Asym))
331
value -= ZZ.matrix[Isym][I][B] * T1.matrix[Jsym][J][A];
333
I = T1.params->rowidx[i]; Isym = T1.params->psym[i];
334
J = ZZ.params->rowidx[j]; Jsym = ZZ.params->psym[j];
336
if((Isym==Asym) && (Jsym==Bsym))
337
value += T1.matrix[Isym][I][A] * ZZ.matrix[Jsym][J][B];
339
G.matrix[h][row][col] -= value;
343
dpd_buf4_mat_irrep_wrt(&G, h);
344
dpd_buf4_mat_irrep_close(&G, h);
348
dpd_file2_mat_close(&T1);
349
dpd_file2_close(&T1);
350
dpd_file2_mat_close(&ZZ);
351
dpd_file2_close(&ZZ);
353
/* T(J,E) L(M,E) --> ZZ(J,M) */
354
dpd_file2_init(&ZZ, CC_TMP8, 0, 0, 0, "Z(J,M)");
355
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
356
dpd_file2_init(&L1, CC_OEI, 0, 0, 1, "LIA");
357
dpd_contract222(&T1, &L1, &ZZ, 0, 0, 1.0, 0.0);
358
dpd_file2_close(&L1);
359
dpd_file2_close(&T1);
360
/* ZZ(J,M) T(M,B) --> ZZ2(J,B) */
361
dpd_file2_init(&ZZ2, CC_TMP9, 0, 0, 1, "ZZ2(J,B)");
362
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
363
dpd_contract222(&ZZ, &T1, &ZZ2, 0, 1, 1.0, 0.0);
364
dpd_file2_close(&T1);
365
dpd_file2_close(&ZZ);
366
dpd_file2_close(&ZZ2);
368
/* 3 P(IJ) P(AB) T(I,A) ZZ(J,B) --> G(IJ,AB) */
369
dpd_file2_init(&ZZ, CC_TMP9, 0, 0, 1, "ZZ2(J,B)");
370
dpd_file2_mat_init(&ZZ);
371
dpd_file2_mat_rd(&ZZ);
372
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
373
dpd_file2_mat_init(&T1);
374
dpd_file2_mat_rd(&T1);
376
dpd_buf4_init(&G, CC_GAMMA, 0, 2, 7, 2, 7, 0, "GIJAB");
377
for(h=0; h < nirreps; h++) {
378
dpd_buf4_mat_irrep_init(&G, h); 0,
379
dpd_buf4_mat_irrep_rd(&G, h);
380
for(row=0; row < G.params->rowtot[h]; row++) {
381
i = G.params->roworb[h][row][0];
382
j = G.params->roworb[h][row][1];
384
for(col=0; col < G.params->coltot[h]; col++) {
385
a = G.params->colorb[h][col][0];
386
b = G.params->colorb[h][col][1];
390
I = T1.params->rowidx[i]; Isym = T1.params->psym[i];
391
J = ZZ.params->rowidx[j]; Jsym = ZZ.params->psym[j];
392
A = T1.params->colidx[a]; Asym = T1.params->qsym[a];
393
B = ZZ.params->colidx[b]; Bsym = ZZ.params->qsym[b];
395
if((Isym==Asym) && (Jsym==Bsym))
396
value += T1.matrix[Isym][I][A] * ZZ.matrix[Jsym][J][B];
398
I = ZZ.params->rowidx[i]; Isym = ZZ.params->psym[i];
399
J = T1.params->rowidx[j]; Jsym = T1.params->psym[j];
401
if((Jsym==Asym) && (Isym==Bsym))
402
value -= T1.matrix[Jsym][J][A] * ZZ.matrix[Isym][I][B];
404
I = T1.params->rowidx[i]; Isym = T1.params->psym[i];
405
J = ZZ.params->rowidx[j]; Jsym = ZZ.params->psym[j];
406
A = ZZ.params->colidx[a]; Asym = ZZ.params->qsym[a];
407
B = T1.params->colidx[b]; Bsym = T1.params->qsym[b];
409
if((Isym==Bsym) && (Jsym==Asym))
410
value -= T1.matrix[Isym][I][B] * ZZ.matrix[Jsym][J][A];
412
I = ZZ.params->rowidx[i]; Isym = ZZ.params->psym[i];
413
J = T1.params->rowidx[j]; Jsym = T1.params->psym[j];
415
if((Isym==Asym) && (Jsym==Bsym))
416
value += ZZ.matrix[Isym][I][A] * T1.matrix[Jsym][J][B];
418
G.matrix[h][row][col] += 3.0 * value;
422
dpd_buf4_mat_irrep_wrt(&G, h);
423
dpd_buf4_mat_irrep_close(&G, h);
425
dpd_buf4_scm(&G, 0.5);
428
dpd_file2_mat_close(&T1);
429
dpd_file2_close(&T1);
430
dpd_file2_mat_close(&ZZ);
431
dpd_file2_close(&ZZ);
436
dpd_buf4_init(&L, CC_LAMPS, 0, 2, 7, 2, 7, 0, "Lijab");
437
dpd_buf4_copy(&L, CC_GAMMA, "Gijab");
439
dpd_buf4_init(&G, CC_GAMMA, 0, 2, 7, 2, 7, 0, "Gijab");
441
dpd_buf4_init(&T, CC_TAMPS, 0, 2, 7, 2, 7, 0, "tauijab");
442
dpd_buf4_axpy(&T, &G, 1.0);
444
/* V(ij,mn) Tau(mn,ab) */
445
dpd_buf4_init(&T, CC_TAMPS, 0, 2, 7, 2, 7, 0, "tauijab");
446
dpd_buf4_init(&V, CC_MISC, 0, 2, 2, 2, 2, 0, "Vmnij");
447
dpd_contract444(&V, &T, &G, 0, 1, 1.0, 1.0);
451
/* - ( Z(i,m) Tau(mj,ab) - Z(j,m) Tau(mi,ab) ) */
452
dpd_buf4_init(&Z1, CC_TMP8, 0, 0, 7, 0, 7, 0, "Z1(ij,ab)");
453
dpd_buf4_init(&T, CC_TAMPS, 0, 0, 7, 2, 7, 0, "tauijab");
454
dpd_file2_init(&ZZ, CC_TMP1, 0, 0, 0, "Z(i,m)");
455
dpd_contract244(&ZZ, &T, &Z1, 1, 0, 0, -1.0, 0.0);
456
dpd_file2_close(&ZZ);
458
dpd_buf4_sort(&Z1, CC_TMP9, qprs, 0, 7, "Z2(ji,ab)");
459
dpd_buf4_init(&Z2, CC_TMP9, 0, 0, 7, 0, 7, 0, "Z2(ji,ab)");
460
dpd_buf4_axpy(&Z2, &Z1, -1.0);
462
dpd_buf4_init(&G, CC_GAMMA, 0, 0, 7, 2, 7, 0, "Gijab");
463
dpd_buf4_axpy(&Z1, &G, 1.0);
466
/* - ( Z(e,a) Tau(ij,be) - Z(e,b) Tau(ij,ae) ) */
467
dpd_buf4_init(&Z1, CC_TMP8, 0, 2, 5, 2, 5, 0, "ZZ1(ij,ab)");
468
dpd_buf4_init(&T, CC_TAMPS, 0, 2, 5, 2, 7, 0, "tauijab");
469
dpd_file2_init(&ZZ, CC_TMP3, 0, 1, 1, "Z(e,a)");
470
dpd_contract424(&T, &ZZ, &Z1, 3, 0, 0, 1.0, 0.0);
471
dpd_file2_close(&ZZ);
473
dpd_buf4_sort(&Z1, CC_TMP9, pqsr, 2, 5, "Z2(ij,ba)");
474
dpd_buf4_init(&Z2, CC_TMP9, 0, 2, 5, 2, 5, 0, "Z2(ij,ba)");
475
dpd_buf4_axpy(&Z2, &Z1, -1.0);
477
dpd_buf4_init(&G, CC_GAMMA, 0, 2, 5, 2, 7, 0, "Gijab");
478
dpd_buf4_axpy(&Z1, &G, 1.0);
481
/* - P(ij) P(ab) ( T'(ia,me) (TMP5) V(jb,me) + T(ia,ME) (T2) V(jb,ME) ) */
482
dpd_buf4_init(&Z, CC_TMP8, 0, 10, 10, 10, 10, 0, "Z(ia,jb)");
483
dpd_buf4_init(&T, CC_TMP5, 0, 10, 10, 10, 10, 0, "Z(ia,me)");
484
dpd_buf4_init(&V, CC_MISC, 0, 10, 10, 10, 10, 0, "Viajb");
485
dpd_contract444(&T, &V, &Z, 0, 0, 1.0, 0.0);
488
dpd_buf4_init(&T, CC_TAMPS, 0, 10, 10, 10, 10, 0, "tiaJB");
489
dpd_buf4_init(&V, CC_MISC, 0, 10, 10, 10, 10, 0, "ViaJB");
490
dpd_contract444(&T, &V, &Z, 0, 0, -1.0, 1.0);
493
dpd_buf4_sort(&Z, CC_TMP9, rqps, 10, 10, "Z(ja,ib)");
494
dpd_buf4_sort(&Z, CC_TMP10, psrq, 10, 10, "Z(ib,ja)");
495
dpd_buf4_sort(&Z, CC_TMP11, rspq, 10, 10, "Z(jb,ia)");
496
dpd_buf4_init(&Z1, CC_TMP9, 0, 10, 10, 10, 10, 0, "Z(ja,ib)");
497
dpd_buf4_axpy(&Z1, &Z, -1.0);
499
dpd_buf4_init(&Z1, CC_TMP10, 0, 10, 10, 10, 10, 0, "Z(ib,ja)");
500
dpd_buf4_axpy(&Z1, &Z, -1.0);
502
dpd_buf4_init(&Z1, CC_TMP11, 0, 10, 10, 10, 10, 0, "Z(jb,ia)");
503
dpd_buf4_axpy(&Z1, &Z, 1.0);
505
dpd_buf4_sort(&Z, CC_TMP9, prqs, 0, 5, "Z(ij,ab)");
507
dpd_buf4_init(&G, CC_GAMMA, 0, 0, 5, 2, 7, 0, "Gijab");
508
dpd_buf4_init(&Z, CC_TMP9, 0, 0, 5, 0, 5, 0, "Z(ij,ab)");
509
/* I don't understand this factor of 1/2 that shows up here */
510
dpd_buf4_axpy(&Z, &G, -0.5);
513
/* T'(ia,me) (TMP5) L(m,e) + T'(ia,ME) (T2) L(M,E) --> ZZ(i,a) */
514
dpd_file2_init(&ZZ, CC_TMP8, 0, 0, 1, "ZZ(i,a)");
515
dpd_file2_init(&L1, CC_OEI, 0, 0, 1, "Lia");
516
dpd_buf4_init(&T, CC_TMP5, 0, 10, 10, 10, 10, 0, "Z(ia,me)");
517
dpd_contract422(&T, &L1, &ZZ, 0, 0, 1.0, 0.0);
519
dpd_file2_close(&L1);
520
dpd_file2_init(&L1, CC_OEI, 0, 0, 1, "LIA");
521
dpd_buf4_init(&T, CC_TAMPS, 0, 10, 10, 10, 10, 0, "tiaJB");
522
dpd_contract422(&T, &L1, &ZZ, 0, 0, -1.0, 1.0);
524
dpd_file2_close(&L1);
525
dpd_file2_close(&ZZ);
526
/* - P(ij) P(ab) ZZ(i,a) T(j,b) --> G(ij,ab) */
527
dpd_file2_init(&ZZ, CC_TMP8, 0, 0, 1, "ZZ(i,a)");
528
dpd_file2_mat_init(&ZZ);
529
dpd_file2_mat_rd(&ZZ);
530
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
531
dpd_file2_mat_init(&T1);
532
dpd_file2_mat_rd(&T1);
534
dpd_buf4_init(&G, CC_GAMMA, 0, 2, 7, 2, 7, 0, "Gijab");
535
for(h=0; h < nirreps; h++) {
536
dpd_buf4_mat_irrep_init(&G, h); 0,
537
dpd_buf4_mat_irrep_rd(&G, h);
538
for(row=0; row < G.params->rowtot[h]; row++) {
539
i = G.params->roworb[h][row][0];
540
j = G.params->roworb[h][row][1];
542
for(col=0; col < G.params->coltot[h]; col++) {
543
a = G.params->colorb[h][col][0];
544
b = G.params->colorb[h][col][1];
548
I = ZZ.params->rowidx[i]; Isym = ZZ.params->psym[i];
549
J = T1.params->rowidx[j]; Jsym = T1.params->psym[j];
550
A = ZZ.params->colidx[a]; Asym = ZZ.params->qsym[a];
551
B = T1.params->colidx[b]; Bsym = T1.params->qsym[b];
553
if((Isym==Asym) && (Jsym==Bsym))
554
value += ZZ.matrix[Isym][I][A] * T1.matrix[Jsym][J][B];
556
I = T1.params->rowidx[i]; Isym = T1.params->psym[i];
557
J = ZZ.params->rowidx[j]; Jsym = ZZ.params->psym[j];
559
if((Jsym==Asym) && (Isym==Bsym))
560
value -= ZZ.matrix[Jsym][J][A] * T1.matrix[Isym][I][B];
562
I = ZZ.params->rowidx[i]; Isym = ZZ.params->psym[i];
563
J = T1.params->rowidx[j]; Jsym = T1.params->psym[j];
564
A = T1.params->colidx[a]; Asym = T1.params->qsym[a];
565
B = ZZ.params->colidx[b]; Bsym = ZZ.params->qsym[b];
567
if((Isym==Bsym) && (Jsym==Asym))
568
value -= ZZ.matrix[Isym][I][B] * T1.matrix[Jsym][J][A];
570
I = T1.params->rowidx[i]; Isym = T1.params->psym[i];
571
J = ZZ.params->rowidx[j]; Jsym = ZZ.params->psym[j];
573
if((Isym==Asym) && (Jsym==Bsym))
574
value += T1.matrix[Isym][I][A] * ZZ.matrix[Jsym][J][B];
576
G.matrix[h][row][col] -= value;
580
dpd_buf4_mat_irrep_wrt(&G, h);
581
dpd_buf4_mat_irrep_close(&G, h);
585
dpd_file2_mat_close(&T1);
586
dpd_file2_close(&T1);
587
dpd_file2_mat_close(&ZZ);
588
dpd_file2_close(&ZZ);
590
/* T(j,e) L(m,e) --> ZZ(j,m) */
591
dpd_file2_init(&ZZ, CC_TMP8, 0, 0, 0, "Z(j,m)");
592
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
593
dpd_file2_init(&L1, CC_OEI, 0, 0, 1, "Lia");
594
dpd_contract222(&T1, &L1, &ZZ, 0, 0, 1.0, 0.0);
595
dpd_file2_close(&L1);
596
dpd_file2_close(&T1);
597
/* ZZ(j,m) T(m,b) --> ZZ2(j,b) */
598
dpd_file2_init(&ZZ2, CC_TMP9, 0, 0, 1, "ZZ2(j,b)");
599
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
600
dpd_contract222(&ZZ, &T1, &ZZ2, 0, 1, 1.0, 0.0);
601
dpd_file2_close(&T1);
602
dpd_file2_close(&ZZ);
603
dpd_file2_close(&ZZ2);
605
/* 3 P(ij) P(ab) T(i,a) ZZ(j,b) --> G(ij,ab) */
606
dpd_file2_init(&ZZ, CC_TMP9, 0, 0, 1, "ZZ2(j,b)");
607
dpd_file2_mat_init(&ZZ);
608
dpd_file2_mat_rd(&ZZ);
609
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
610
dpd_file2_mat_init(&T1);
611
dpd_file2_mat_rd(&T1);
613
dpd_buf4_init(&G, CC_GAMMA, 0, 2, 7, 2, 7, 0, "Gijab");
614
for(h=0; h < nirreps; h++) {
615
dpd_buf4_mat_irrep_init(&G, h); 0,
616
dpd_buf4_mat_irrep_rd(&G, h);
617
for(row=0; row < G.params->rowtot[h]; row++) {
618
i = G.params->roworb[h][row][0];
619
j = G.params->roworb[h][row][1];
621
for(col=0; col < G.params->coltot[h]; col++) {
622
a = G.params->colorb[h][col][0];
623
b = G.params->colorb[h][col][1];
627
I = T1.params->rowidx[i]; Isym = T1.params->psym[i];
628
J = ZZ.params->rowidx[j]; Jsym = ZZ.params->psym[j];
629
A = T1.params->colidx[a]; Asym = T1.params->qsym[a];
630
B = ZZ.params->colidx[b]; Bsym = ZZ.params->qsym[b];
632
if((Isym==Asym) && (Jsym==Bsym))
633
value += T1.matrix[Isym][I][A] * ZZ.matrix[Jsym][J][B];
635
I = ZZ.params->rowidx[i]; Isym = ZZ.params->psym[i];
636
J = T1.params->rowidx[j]; Jsym = T1.params->psym[j];
638
if((Jsym==Asym) && (Isym==Bsym))
639
value -= T1.matrix[Jsym][J][A] * ZZ.matrix[Isym][I][B];
641
I = T1.params->rowidx[i]; Isym = T1.params->psym[i];
642
J = ZZ.params->rowidx[j]; Jsym = ZZ.params->psym[j];
643
A = ZZ.params->colidx[a]; Asym = ZZ.params->qsym[a];
644
B = T1.params->colidx[b]; Bsym = T1.params->qsym[b];
646
if((Isym==Bsym) && (Jsym==Asym))
647
value -= T1.matrix[Isym][I][B] * ZZ.matrix[Jsym][J][A];
649
I = ZZ.params->rowidx[i]; Isym = ZZ.params->psym[i];
650
J = T1.params->rowidx[j]; Jsym = T1.params->psym[j];
652
if((Isym==Asym) && (Jsym==Bsym))
653
value += ZZ.matrix[Isym][I][A] * T1.matrix[Jsym][J][B];
655
G.matrix[h][row][col] += 3.0 * value;
659
dpd_buf4_mat_irrep_wrt(&G, h);
660
dpd_buf4_mat_irrep_close(&G, h);
662
dpd_buf4_scm(&G, 0.5);
665
dpd_file2_mat_close(&T1);
666
dpd_file2_close(&T1);
667
dpd_file2_mat_close(&ZZ);
668
dpd_file2_close(&ZZ);
673
dpd_buf4_init(&L, CC_LAMPS, 0, 0, 5, 0, 5, 0, "LIjAb");
674
dpd_buf4_copy(&L, CC_GAMMA, "GIjAb");
676
dpd_buf4_init(&G, CC_GAMMA, 0, 0, 5, 0, 5, 0, "GIjAb");
678
dpd_buf4_init(&T, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tauIjAb");
679
dpd_buf4_axpy(&T, &G, 1.0);
681
/* V(Ij,Mn) Tau(Mn,Ab) */
682
dpd_buf4_init(&T, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tauIjAb");
683
dpd_buf4_init(&V, CC_MISC, 0, 0, 0, 0, 0, 0, "VMnIj");
684
dpd_contract444(&V, &T, &G, 0, 1, 1.0, 1.0);
688
/* - ( Z(I,M) Tau(Mj,Ab) - Z(j,m) Tau(mI,bA) ) */
689
dpd_buf4_init(&Z1, CC_TMP8, 0, 0, 5, 0, 5, 0, "Z1(Ij,Ab)");
690
dpd_buf4_init(&T, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tauIjAb");
691
dpd_file2_init(&ZZ, CC_TMP0, 0, 0, 0, "Z(I,M)");
692
dpd_contract244(&ZZ, &T, &Z1, 1, 0, 0, 1.0, 0.0);
693
dpd_file2_close(&ZZ);
695
dpd_buf4_init(&Z2, CC_TMP9, 0, 0, 5, 0, 5, 0, "Z2(jI,bA)");
696
dpd_buf4_init(&T, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tauiJaB");
697
dpd_file2_init(&ZZ, CC_TMP1, 0, 0, 0, "Z(i,m)");
698
dpd_contract244(&ZZ, &T, &Z2, 1, 0, 0, 1.0, 0.0);
699
dpd_file2_close(&ZZ);
701
dpd_buf4_sort(&Z2, CC_TMP10, qprs, 0, 5, "Z2(Ij,bA)");
703
dpd_buf4_init(&Z2, CC_TMP10, 0, 0, 5, 0, 5, 0, "Z2(Ij,bA)");
704
dpd_buf4_sort(&Z2, CC_TMP9, pqsr, 0, 5, "Z2(Ij,Ab)");
706
dpd_buf4_init(&Z2, CC_TMP9, 0, 0, 5, 0, 5, 0, "Z2(Ij,Ab)");
707
dpd_buf4_axpy(&Z2, &Z1, 1.0);
709
dpd_buf4_init(&G, CC_GAMMA, 0, 0, 5, 0, 5, 0, "GIjAb");
710
dpd_buf4_axpy(&Z1, &G, -1.0);
713
/* - ( Z(E,A) Tau(Ij,bE) - Z(e,b) Tau(Ij,Ae) ) */
714
dpd_buf4_init(&Z1, CC_TMP8, 0, 0, 5, 0, 5, 0, "ZZ1(Ij,Ab)");
715
dpd_buf4_init(&T, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tauIjAb");
716
dpd_file2_init(&ZZ, CC_TMP3, 0, 1, 1, "Z(e,a)");
717
dpd_contract424(&T, &ZZ, &Z1, 3, 0, 0, 1.0, 0.0);
718
dpd_file2_close(&ZZ);
720
dpd_buf4_init(&Z2, CC_TMP9, 0, 0, 5, 0, 5, 0, "Z2(jI,bA)");
721
dpd_buf4_init(&T, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tauiJaB");
722
dpd_file2_init(&ZZ, CC_TMP2, 0, 1, 1, "Z(E,A)");
723
dpd_contract424(&T, &ZZ, &Z2, 3, 0, 0, 1.0, 0.0);
724
dpd_file2_close(&ZZ);
726
dpd_buf4_sort(&Z2, CC_TMP10, qprs, 0, 5, "Z2(Ij,bA)");
728
dpd_buf4_init(&Z2, CC_TMP10, 0, 0, 5, 0, 5, 0, "Z2(Ij,bA)");
729
dpd_buf4_sort(&Z2, CC_TMP9, pqsr, 0, 5, "Z2(Ij,Ab)");
731
dpd_buf4_init(&Z2, CC_TMP9, 0, 0, 5, 0, 5, 0, "Z2(Ij,Ab)");
732
dpd_buf4_axpy(&Z2, &Z1, 1.0);
734
dpd_buf4_init(&G, CC_GAMMA, 0, 0, 5, 0, 5, 0, "GIjAb");
735
dpd_buf4_axpy(&Z1, &G, 1.0);
738
/* - P(Ij) P(Ab) ( T'(IA,me) (T2) V(jb,me) + T'(IA,ME) (TMP4) V(jb,ME) ) */
739
dpd_buf4_init(&Z, CC_TMP8, 0, 10, 10, 10, 10, 0, "Z(IA,jb)");
740
dpd_buf4_init(&T, CC_TMP4, 0, 10, 10, 10, 10, 0, "Z(IA,ME)");
741
dpd_buf4_init(&V, CC_MISC, 0, 10, 10, 10, 10, 0, "ViaJB");
742
dpd_contract444(&T, &V, &Z, 0, 0, 1.0, 0.0);
745
dpd_buf4_init(&T, CC_TAMPS, 0, 10, 10, 10, 10, 0, "tIAjb");
746
dpd_buf4_init(&V, CC_MISC, 0, 10, 10, 10, 10, 0, "Viajb");
747
dpd_contract444(&T, &V, &Z, 0, 0, -1.0, 1.0);
750
/* T'(jA,Me) V(Ib,Me) */
751
dpd_buf4_init(&Z1, CC_TMP9, 0, 10, 10, 10, 10, 0, "Z(jA,Ib)");
752
dpd_buf4_init(&T, CC_TMP6, 0, 10, 10, 10, 10, 0, "Z(iA,Me)");
753
dpd_buf4_init(&V, CC_MISC, 0, 10, 10, 10, 10, 0, "VIaJb");
754
dpd_contract444(&T, &V, &Z1, 0, 0, 1.0, 0.0);
757
dpd_buf4_sort(&Z1, CC_TMP10, rqps, 10, 10, "Z(IA,jb)");
759
dpd_buf4_init(&Z1, CC_TMP10, 0, 10, 10, 10, 10, 0, "Z(IA,jb)");
760
dpd_buf4_axpy(&Z1, &Z, -1.0);
762
/* T'(Ib,mE) V(jA,mE) */
763
dpd_buf4_init(&Z1, CC_TMP9, 0, 10, 10, 10, 10, 0, "Z(Ib,jA)");
764
dpd_buf4_init(&T, CC_TMP7, 0, 10, 10, 10, 10, 0, "Z(Ia,mE)");
765
dpd_buf4_init(&V, CC_MISC, 0, 10, 10, 10, 10, 0, "ViAjB");
766
dpd_contract444(&T, &V, &Z1, 0, 0, 1.0, 0.0);
769
dpd_buf4_sort(&Z1, CC_TMP10, psrq, 10, 10, "Z(IA,jb)");
771
dpd_buf4_init(&Z1, CC_TMP10, 0, 10, 10, 10, 10, 0, "Z(IA,jb)");
772
dpd_buf4_axpy(&Z1, &Z, -1.0);
774
/* T'(jb,ME) (T2) V(IA,ME) + T'(jb,me) (TMP5) V(IA,me) */
775
dpd_buf4_init(&Z1, CC_TMP9, 0, 10, 10, 10, 10, 0, "Z(IA,jb)");
776
dpd_buf4_init(&T, CC_TMP5, 0, 10, 10, 10, 10, 0, "Z(ia,me)");
777
dpd_buf4_init(&V, CC_MISC, 0, 10, 10, 10, 10, 0, "VIAjb");
778
dpd_contract444(&V, &T, &Z1, 0, 0, 1.0, 0.0);
781
dpd_buf4_init(&T, CC_TAMPS, 0, 10, 10, 10, 10, 0, "tiaJB");
782
dpd_buf4_init(&V, CC_MISC, 0, 10, 10, 10, 10, 0, "VIAJB");
783
dpd_contract444(&V, &T, &Z1, 0, 0, -1.0, 1.0);
786
dpd_buf4_axpy(&Z1, &Z, 1.0);
788
/* - Z(IA,jb) --> G(Ij,Ab) */
789
dpd_buf4_sort(&Z, CC_TMP9, prqs, 0, 5, "Z(Ij,Ab)");
791
dpd_buf4_init(&G, CC_GAMMA, 0, 0, 5, 0, 5, 0, "GIjAb");
792
dpd_buf4_init(&Z, CC_TMP9, 0, 0, 5, 0, 5, 0, "Z(Ij,Ab)");
793
dpd_buf4_axpy(&Z, &G, -0.5);
796
/* T'(IA,me) (T2) L(m,e) + T'(IA,ME) (TMP4) L(M,E) --> ZZ(I,A) */
797
dpd_file2_init(&ZZ, CC_TMP8, 0, 0, 1, "ZZ(I,A)");
798
dpd_file2_init(&L1, CC_OEI, 0, 0, 1, "LIA");
799
dpd_buf4_init(&T, CC_TMP4, 0, 10, 10, 10, 10, 0, "Z(IA,ME)");
800
dpd_contract422(&T, &L1, &ZZ, 0, 0, 1.0, 0.0);
802
dpd_file2_close(&L1);
803
dpd_file2_init(&L1, CC_OEI, 0, 0, 1, "Lia");
804
dpd_buf4_init(&T, CC_TAMPS, 0, 10, 10, 10, 10, 0, "tIAjb");
805
dpd_contract422(&T, &L1, &ZZ, 0, 0, -1.0, 1.0);
807
dpd_file2_close(&L1);
808
dpd_file2_close(&ZZ);
809
/* - ZZ(I,A) T(j,b) --> G(Ij,Ab) */
810
dpd_file2_init(&ZZ, CC_TMP8, 0, 0, 1, "ZZ(I,A)");
811
dpd_file2_mat_init(&ZZ);
812
dpd_file2_mat_rd(&ZZ);
813
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
814
dpd_file2_mat_init(&T1);
815
dpd_file2_mat_rd(&T1);
817
dpd_buf4_init(&G, CC_GAMMA, 0, 0, 5, 0, 5, 0, "GIjAb");
818
for(h=0; h < nirreps; h++) {
819
dpd_buf4_mat_irrep_init(&G, h); 0,
820
dpd_buf4_mat_irrep_rd(&G, h);
821
for(row=0; row < G.params->rowtot[h]; row++) {
822
i = G.params->roworb[h][row][0];
823
j = G.params->roworb[h][row][1];
825
for(col=0; col < G.params->coltot[h]; col++) {
826
a = G.params->colorb[h][col][0];
827
b = G.params->colorb[h][col][1];
831
I = ZZ.params->rowidx[i]; Isym = ZZ.params->psym[i];
832
J = T1.params->rowidx[j]; Jsym = T1.params->psym[j];
833
A = ZZ.params->colidx[a]; Asym = ZZ.params->qsym[a];
834
B = T1.params->colidx[b]; Bsym = T1.params->qsym[b];
836
if((Isym==Asym) && (Jsym==Bsym))
837
value += ZZ.matrix[Isym][I][A] * T1.matrix[Jsym][J][B];
839
G.matrix[h][row][col] -= value;
843
dpd_buf4_mat_irrep_wrt(&G, h);
844
dpd_buf4_mat_irrep_close(&G, h);
848
dpd_file2_mat_close(&T1);
849
dpd_file2_close(&T1);
850
dpd_file2_mat_close(&ZZ);
851
dpd_file2_close(&ZZ);
853
/* T'(jb,ME) (T2) L(M,E) + T'(jb,me) (TMP5) L(m,e) --> ZZ(j,b) */
854
dpd_file2_init(&ZZ, CC_TMP8, 0, 0, 1, "ZZ(j,b)");
855
dpd_file2_init(&L1, CC_OEI, 0, 0, 1, "LIA");
856
dpd_buf4_init(&T, CC_TAMPS, 0, 10, 10, 10, 10, 0, "tiaJB");
857
dpd_contract422(&T, &L1, &ZZ, 0, 0, -1.0, 0.0);
859
dpd_file2_close(&L1);
860
dpd_file2_init(&L1, CC_OEI, 0, 0, 1, "Lia");
861
dpd_buf4_init(&T, CC_TMP5, 0, 10, 10, 10, 10, 0, "Z(ia,me)");
862
dpd_contract422(&T, &L1, &ZZ, 0, 0, 1.0, 1.0);
864
dpd_file2_close(&L1);
865
dpd_file2_close(&ZZ);
866
/* - ZZ(j,b) T(I,A) --> G(Ij,Ab) */
867
dpd_file2_init(&ZZ, CC_TMP8, 0, 0, 1, "ZZ(j,b)");
868
dpd_file2_mat_init(&ZZ);
869
dpd_file2_mat_rd(&ZZ);
870
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
871
dpd_file2_mat_init(&T1);
872
dpd_file2_mat_rd(&T1);
874
dpd_buf4_init(&G, CC_GAMMA, 0, 0, 5, 0, 5, 0, "GIjAb");
875
for(h=0; h < nirreps; h++) {
876
dpd_buf4_mat_irrep_init(&G, h); 0,
877
dpd_buf4_mat_irrep_rd(&G, h);
878
for(row=0; row < G.params->rowtot[h]; row++) {
879
i = G.params->roworb[h][row][0];
880
j = G.params->roworb[h][row][1];
882
for(col=0; col < G.params->coltot[h]; col++) {
883
a = G.params->colorb[h][col][0];
884
b = G.params->colorb[h][col][1];
888
I = T1.params->rowidx[i]; Isym = T1.params->psym[i];
889
J = ZZ.params->rowidx[j]; Jsym = ZZ.params->psym[j];
890
A = T1.params->colidx[a]; Asym = T1.params->qsym[a];
891
B = ZZ.params->colidx[b]; Bsym = ZZ.params->qsym[b];
893
if((Isym==Asym) && (Jsym==Bsym))
894
value += T1.matrix[Isym][I][A] * ZZ.matrix[Jsym][J][B];
896
G.matrix[h][row][col] -= value;
900
dpd_buf4_mat_irrep_wrt(&G, h);
901
dpd_buf4_mat_irrep_close(&G, h);
905
dpd_file2_mat_close(&T1);
906
dpd_file2_close(&T1);
907
dpd_file2_mat_close(&ZZ);
908
dpd_file2_close(&ZZ);
910
/* T(j,e) L(m,e) --> ZZ(j,m) */
911
dpd_file2_init(&ZZ, CC_TMP8, 0, 0, 0, "Z(j,m)");
912
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
913
dpd_file2_init(&L1, CC_OEI, 0, 0, 1, "Lia");
914
dpd_contract222(&T1, &L1, &ZZ, 0, 0, 1.0, 0.0);
915
dpd_file2_close(&L1);
916
dpd_file2_close(&T1);
917
/* ZZ(j,m) T(m,b) --> ZZ2(j,b) */
918
dpd_file2_init(&ZZ2, CC_TMP9, 0, 0, 1, "ZZ2(j,b)");
919
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
920
dpd_contract222(&ZZ, &T1, &ZZ2, 0, 1, 1.0, 0.0);
921
dpd_file2_close(&T1);
922
dpd_file2_close(&ZZ);
923
dpd_file2_close(&ZZ2);
925
/* 3 T(I,A) ZZ(j,b) --> G(Ij,Ab) */
926
dpd_file2_init(&ZZ, CC_TMP9, 0, 0, 1, "ZZ2(j,b)");
927
dpd_file2_mat_init(&ZZ);
928
dpd_file2_mat_rd(&ZZ);
929
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
930
dpd_file2_mat_init(&T1);
931
dpd_file2_mat_rd(&T1);
933
dpd_buf4_init(&G, CC_GAMMA, 0, 0, 5, 0, 5, 0, "GIjAb");
934
for(h=0; h < nirreps; h++) {
935
dpd_buf4_mat_irrep_init(&G, h); 0,
936
dpd_buf4_mat_irrep_rd(&G, h);
937
for(row=0; row < G.params->rowtot[h]; row++) {
938
i = G.params->roworb[h][row][0];
939
j = G.params->roworb[h][row][1];
941
for(col=0; col < G.params->coltot[h]; col++) {
942
a = G.params->colorb[h][col][0];
943
b = G.params->colorb[h][col][1];
947
I = T1.params->rowidx[i]; Isym = T1.params->psym[i];
948
J = ZZ.params->rowidx[j]; Jsym = ZZ.params->psym[j];
949
A = T1.params->colidx[a]; Asym = T1.params->qsym[a];
950
B = ZZ.params->colidx[b]; Bsym = ZZ.params->qsym[b];
952
if((Isym==Asym) && (Jsym==Bsym))
953
value += T1.matrix[Isym][I][A] * ZZ.matrix[Jsym][J][B];
955
G.matrix[h][row][col] += 3.0 * value;
959
dpd_buf4_mat_irrep_wrt(&G, h);
960
dpd_buf4_mat_irrep_close(&G, h);
964
dpd_file2_mat_close(&T1);
965
dpd_file2_close(&T1);
966
dpd_file2_mat_close(&ZZ);
967
dpd_file2_close(&ZZ);
969
/* T(I,E) L(M,E) --> ZZ(I,M) */
970
dpd_file2_init(&ZZ, CC_TMP8, 0, 0, 0, "Z(I,M)");
971
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
972
dpd_file2_init(&L1, CC_OEI, 0, 0, 1, "LIA");
973
dpd_contract222(&T1, &L1, &ZZ, 0, 0, 1.0, 0.0);
974
dpd_file2_close(&L1);
975
dpd_file2_close(&T1);
977
/* ZZ(I,M) T(M,A) --> ZZ2(I,A) */
978
dpd_file2_init(&ZZ2, CC_TMP9, 0, 0, 1, "ZZ2(I,A)");
979
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tIA");
980
dpd_contract222(&ZZ, &T1, &ZZ2, 0, 1, 1.0, 0.0);
981
dpd_file2_close(&T1);
982
dpd_file2_close(&ZZ);
983
dpd_file2_close(&ZZ2);
985
/* 3 T(j,b) ZZ(I,A) --> G(Ij,Ab) */
986
dpd_file2_init(&ZZ, CC_TMP9, 0, 0, 1, "ZZ2(I,A)");
987
dpd_file2_mat_init(&ZZ);
988
dpd_file2_mat_rd(&ZZ);
989
dpd_file2_init(&T1, CC_OEI, 0, 0, 1, "tia");
990
dpd_file2_mat_init(&T1);
991
dpd_file2_mat_rd(&T1);
993
dpd_buf4_init(&G, CC_GAMMA, 0, 0, 5, 0, 5, 0, "GIjAb");
994
for(h=0; h < nirreps; h++) {
995
dpd_buf4_mat_irrep_init(&G, h); 0,
996
dpd_buf4_mat_irrep_rd(&G, h);
997
for(row=0; row < G.params->rowtot[h]; row++) {
998
i = G.params->roworb[h][row][0];
999
j = G.params->roworb[h][row][1];
1001
for(col=0; col < G.params->coltot[h]; col++) {
1002
a = G.params->colorb[h][col][0];
1003
b = G.params->colorb[h][col][1];
1007
I = ZZ.params->rowidx[i]; Isym = ZZ.params->psym[i];
1008
J = T1.params->rowidx[j]; Jsym = T1.params->psym[j];
1009
A = ZZ.params->colidx[a]; Asym = ZZ.params->qsym[a];
1010
B = T1.params->colidx[b]; Bsym = T1.params->qsym[b];
1012
if((Isym==Asym) && (Jsym==Bsym))
1013
value += ZZ.matrix[Isym][I][A] * T1.matrix[Jsym][J][B];
1015
G.matrix[h][row][col] += 3.0 * value;
1019
dpd_buf4_mat_irrep_wrt(&G, h);
1020
dpd_buf4_mat_irrep_close(&G, h);
1022
dpd_buf4_scm(&G, 0.5);
1025
dpd_file2_mat_close(&T1);
1026
dpd_file2_close(&T1);
1027
dpd_file2_mat_close(&ZZ);
1028
dpd_file2_close(&ZZ);