10
10
** canonical unperturbed orbitals, only the diagonal elements
11
11
** contribute, of course). */
13
void Iij(struct RHO_Params rho_params)
16
16
dpdbuf4 G, Aints, Fints, Dints, Cints, Eints;
21
21
dpd_file2_init(&I, CC_OEI, 0, 0, 0, "I'IJ");
23
23
dpd_file2_init(&F, CC_OEI, 0, 0, 0, "fIJ");
24
dpd_file2_init(&D, CC_OEI, 0, 0, 0, "DIJ");
24
dpd_file2_init(&D, CC_OEI, 0, 0, 0, rho_params.DIJ_lbl);
25
25
dpd_contract222(&F, &D, &I, 0, 0, 1.0, 0.0);
26
26
dpd_contract222(&F, &D, &I, 0, 1, 1.0, 1.0);
27
27
dpd_file2_close(&D);
31
31
dpd_file2_close(&F);
33
33
dpd_file2_init(&F, CC_OEI, 0, 0, 1, "fIA");
34
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "DIA");
34
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DIA_lbl);
35
35
dpd_contract222(&F, &D, &I, 0, 0, 1.0, 1.0);
36
36
dpd_file2_close(&D);
37
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "DAI");
37
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DAI_lbl);
38
38
dpd_contract222(&F, &D, &I, 0, 0, 1.0, 1.0);
39
39
dpd_file2_close(&D);
40
40
dpd_file2_close(&F);
45
45
dpd_file2_init(&I, CC_OEI, 0, 0, 0, "I'ij");
47
47
dpd_file2_init(&F, CC_OEI, 0, 0, 0, "fij");
48
dpd_file2_init(&D, CC_OEI, 0, 0, 0, "Dij");
48
dpd_file2_init(&D, CC_OEI, 0, 0, 0, rho_params.Dij_lbl);
49
49
dpd_contract222(&F, &D, &I, 0, 0, 1.0, 0.0);
50
50
dpd_contract222(&F, &D, &I, 0, 1, 1.0, 1.0);
51
51
dpd_file2_close(&D);
55
55
dpd_file2_close(&F);
57
57
dpd_file2_init(&F, CC_OEI, 0, 0, 1, "fia");
58
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "Dia");
58
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.Dia_lbl);
59
59
dpd_contract222(&F, &D, &I, 0, 0, 1.0, 1.0);
60
60
dpd_file2_close(&D);
61
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "Dai");
61
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.Dai_lbl);
62
62
dpd_contract222(&F, &D, &I, 0, 0, 1.0, 1.0);
63
63
dpd_file2_close(&D);
64
64
dpd_file2_close(&F);
71
71
dpd_file2_init(&I, CC_OEI, 0, 0, 0, "I'IJ");
73
73
dpd_file2_init(&F, CC_OEI, 0, 0, 0, "fIJ");
74
dpd_file2_init(&D, CC_OEI, 0, 0, 0, "DIJ");
74
dpd_file2_init(&D, CC_OEI, 0, 0, 0, rho_params.DIJ_lbl);
75
75
dpd_contract222(&F, &D, &I, 0, 0, 1.0, 0.0);
76
76
dpd_contract222(&F, &D, &I, 0, 1, 1.0, 1.0);
77
77
dpd_file2_close(&D);
81
81
dpd_file2_close(&F);
83
83
dpd_file2_init(&F, CC_OEI, 0, 0, 1, "fIA");
84
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "DIA");
84
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DIA_lbl);
85
85
dpd_contract222(&F, &D, &I, 0, 0, 1.0, 1.0);
86
86
dpd_file2_close(&D);
87
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "DAI");
87
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DAI_lbl);
88
88
dpd_contract222(&F, &D, &I, 0, 0, 1.0, 1.0);
89
89
dpd_file2_close(&D);
90
90
dpd_file2_close(&F);
95
95
dpd_file2_init(&I, CC_OEI, 0, 2, 2, "I'ij");
97
97
dpd_file2_init(&F, CC_OEI, 0, 2, 2, "fij");
98
dpd_file2_init(&D, CC_OEI, 0, 2, 2, "Dij");
98
dpd_file2_init(&D, CC_OEI, 0, 2, 2, rho_params.Dij_lbl);
99
99
dpd_contract222(&F, &D, &I, 0, 0, 1.0, 0.0);
100
100
dpd_contract222(&F, &D, &I, 0, 1, 1.0, 1.0);
101
101
dpd_file2_close(&D);
105
105
dpd_file2_close(&F);
107
107
dpd_file2_init(&F, CC_OEI, 0, 2, 3, "fia");
108
dpd_file2_init(&D, CC_OEI, 0, 2, 3, "Dia");
108
dpd_file2_init(&D, CC_OEI, 0, 2, 3, rho_params.Dia_lbl);
109
109
dpd_contract222(&F, &D, &I, 0, 0, 1.0, 1.0);
110
110
dpd_file2_close(&D);
111
dpd_file2_init(&D, CC_OEI, 0, 2, 3, "Dai");
111
dpd_file2_init(&D, CC_OEI, 0, 2, 3, rho_params.Dai_lbl);
112
112
dpd_contract222(&F, &D, &I, 0, 0, 1.0, 1.0);
113
113
dpd_file2_close(&D);
114
114
dpd_file2_close(&F);
121
121
/* I'IJ <-- sum_KL <IK||JL> (D_KL + D_LK) + sum_kl <Ik|Jl> (D_kl + D_lk) */
122
122
dpd_file2_init(&I, CC_OEI, 0, 0, 0, "I'IJ");
124
dpd_file2_init(&D, CC_OEI, 0, 0, 0, "DIJ");
124
dpd_file2_init(&D, CC_OEI, 0, 0, 0, rho_params.DIJ_lbl);
125
125
dpd_buf4_init(&Aints, CC_AINTS, 0, 0, 0, 0, 0, 1, "A <ij|kl>");
126
126
dpd_dot24(&D, &Aints, &I, 0, 0, 1.0, 1.0);
127
127
dpd_dot24(&D, &Aints, &I, 1, 0, 1.0, 1.0);
128
128
dpd_buf4_close(&Aints);
129
129
dpd_file2_close(&D);
131
dpd_file2_init(&D, CC_OEI, 0, 0, 0, "Dij");
131
dpd_file2_init(&D, CC_OEI, 0, 0, 0, rho_params.Dij_lbl);
132
132
dpd_buf4_init(&Aints, CC_AINTS, 0, 0, 0, 0, 0, 0, "A <ij|kl>");
133
133
dpd_dot24(&D, &Aints, &I, 0, 0, 1.0, 1.0);
134
134
dpd_dot24(&D, &Aints, &I, 1, 0, 1.0, 1.0);
140
140
/* I'ij <-- sum_kl <ik||jl> (D_kl + D_lk) + sum_KL <iK|jL> (D_KL + D_LK) */
141
141
dpd_file2_init(&I, CC_OEI, 0, 0, 0, "I'ij");
143
dpd_file2_init(&D, CC_OEI, 0, 0, 0, "Dij");
143
dpd_file2_init(&D, CC_OEI, 0, 0, 0, rho_params.Dij_lbl);
144
144
dpd_buf4_init(&Aints, CC_AINTS, 0, 0, 0, 0, 0, 1, "A <ij|kl>");
145
145
dpd_dot24(&D, &Aints, &I, 0, 0, 1.0, 1.0);
146
146
dpd_dot24(&D, &Aints, &I, 1, 0, 1.0, 1.0);
147
147
dpd_buf4_close(&Aints);
148
148
dpd_file2_close(&D);
150
dpd_file2_init(&D, CC_OEI, 0, 0, 0, "DIJ");
150
dpd_file2_init(&D, CC_OEI, 0, 0, 0, rho_params.DIJ_lbl);
151
151
dpd_buf4_init(&Aints, CC_AINTS, 0, 0, 0, 0, 0, 0, "A <ij|kl>");
152
152
dpd_dot24(&D, &Aints, &I, 0, 0, 1.0, 1.0);
153
153
dpd_dot24(&D, &Aints, &I, 1, 0, 1.0, 1.0);
161
161
/* I'IJ <-- sum_KL <IK||JL> (D_KL + D_LK) + sum_kl <Ik|Jl> (D_kl + D_lk) */
162
162
dpd_file2_init(&I, CC_OEI, 0, 0, 0, "I'IJ");
164
dpd_file2_init(&D, CC_OEI, 0, 0, 0, "DIJ");
164
dpd_file2_init(&D, CC_OEI, 0, 0, 0, rho_params.DIJ_lbl);
165
165
dpd_buf4_init(&Aints, CC_AINTS, 0, 0, 0, 0, 0, 1, "A <IJ|KL>");
166
166
dpd_dot24(&D, &Aints, &I, 0, 0, 1.0, 1.0);
167
167
dpd_dot24(&D, &Aints, &I, 1, 0, 1.0, 1.0);
168
168
dpd_buf4_close(&Aints);
169
169
dpd_file2_close(&D);
171
dpd_file2_init(&D, CC_OEI, 0, 2, 2, "Dij");
171
dpd_file2_init(&D, CC_OEI, 0, 2, 2, rho_params.Dij_lbl);
172
172
dpd_buf4_init(&Aints, CC_AINTS, 0, 22, 22, 22, 22, 0, "A <Ij|Kl>");
173
173
dpd_dot24(&D, &Aints, &I, 0, 0, 1.0, 1.0);
174
174
dpd_dot24(&D, &Aints, &I, 1, 0, 1.0, 1.0);
180
180
/* I'ij <-- sum_kl <ik||jl> (D_kl + D_lk) + sum_KL <iK|jL> (D_KL + D_LK) */
181
181
dpd_file2_init(&I, CC_OEI, 0, 2, 2, "I'ij");
183
dpd_file2_init(&D, CC_OEI, 0, 2, 2, "Dij");
183
dpd_file2_init(&D, CC_OEI, 0, 2, 2, rho_params.Dij_lbl);
184
184
dpd_buf4_init(&Aints, CC_AINTS, 0, 10, 10, 10, 10, 1, "A <ij|kl>");
185
185
dpd_dot24(&D, &Aints, &I, 0, 0, 1.0, 1.0);
186
186
dpd_dot24(&D, &Aints, &I, 1, 0, 1.0, 1.0);
187
187
dpd_buf4_close(&Aints);
188
188
dpd_file2_close(&D);
190
dpd_file2_init(&D, CC_OEI, 0, 0, 0, "DIJ");
190
dpd_file2_init(&D, CC_OEI, 0, 0, 0, rho_params.DIJ_lbl);
191
191
dpd_buf4_init(&Aints, CC_AINTS, 0, 22, 22, 22, 22, 0, "A <Ij|Kl>");
192
192
dpd_dot13(&D, &Aints, &I, 0, 0, 1.0, 1.0);
193
193
dpd_dot13(&D, &Aints, &I, 1, 0, 1.0, 1.0);
204
204
dpd_file2_init(&I, CC_OEI, 0, 0, 0, "I'IJ");
206
206
dpd_buf4_init(&Eints, CC_EINTS, 0, 0, 10, 2, 10, 0, "E <ij||ka> (i>j,ka)");
207
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "DIA");
207
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DIA_lbl);
208
208
dpd_dot24(&D, &Eints, &I, 0, 0, 1.0, 1.0);
209
209
dpd_file2_close(&D);
210
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "DAI");
210
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DAI_lbl);
211
211
dpd_dot24(&D, &Eints, &I, 0, 0, 1.0, 1.0);
212
212
dpd_file2_close(&D);
213
213
dpd_buf4_close(&Eints);
215
215
dpd_buf4_init(&Eints, CC_EINTS, 0, 0, 10, 0, 10, 0, "E <ij|ka>");
216
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "Dia");
216
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.Dia_lbl);
217
217
dpd_dot24(&D, &Eints, &I, 0, 0, 1.0, 1.0);
218
218
dpd_file2_close(&D);
219
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "Dai");
219
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.Dai_lbl);
220
220
dpd_dot24(&D, &Eints, &I, 0, 0, 1.0, 1.0);
221
221
dpd_file2_close(&D);
222
222
dpd_buf4_close(&Eints);
227
227
dpd_file2_init(&I, CC_OEI, 0, 0, 0, "I'ij");
229
229
dpd_buf4_init(&Eints, CC_EINTS, 0, 0, 10, 2, 10, 0, "E <ij||ka> (i>j,ka)");
230
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "Dia");
230
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.Dia_lbl);
231
231
dpd_dot24(&D, &Eints, &I, 0, 0, 1.0, 1.0);
232
232
dpd_file2_close(&D);
233
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "Dai");
233
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.Dai_lbl);
234
234
dpd_dot24(&D, &Eints, &I, 0, 0, 1.0, 1.0);
235
235
dpd_file2_close(&D);
236
236
dpd_buf4_close(&Eints);
238
238
dpd_buf4_init(&Eints, CC_EINTS, 0, 0, 10, 0, 10, 0, "E <ij|ka>");
239
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "DIA");
239
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DIA_lbl);
240
240
dpd_dot24(&D, &Eints, &I, 0, 0, 1.0, 1.0);
241
241
dpd_file2_close(&D);
242
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "DAI");
242
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DAI_lbl);
243
243
dpd_dot24(&D, &Eints, &I, 0, 0, 1.0, 1.0);
244
244
dpd_file2_close(&D);
245
245
dpd_buf4_close(&Eints);
252
252
dpd_file2_init(&I, CC_OEI, 0, 0, 0, "I'IJ");
254
254
dpd_buf4_init(&Eints, CC_EINTS, 0, 0, 20, 2, 20, 0, "E <IJ||KA> (I>J,KA)");
255
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "DIA");
255
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DIA_lbl);
256
256
dpd_dot24(&D, &Eints, &I, 0, 0, 1.0, 1.0);
257
257
dpd_file2_close(&D);
258
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "DAI");
258
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DAI_lbl);
259
259
dpd_dot24(&D, &Eints, &I, 0, 0, 1.0, 1.0);
260
260
dpd_file2_close(&D);
261
261
dpd_buf4_close(&Eints);
263
263
dpd_buf4_init(&Eints, CC_EINTS, 0, 22, 24, 22, 24, 0, "E <Ij|Ka>");
264
dpd_file2_init(&D, CC_OEI, 0, 2, 3, "Dia");
264
dpd_file2_init(&D, CC_OEI, 0, 2, 3, rho_params.Dia_lbl);
265
265
dpd_dot24(&D, &Eints, &I, 0, 0, 1.0, 1.0);
266
266
dpd_file2_close(&D);
267
dpd_file2_init(&D, CC_OEI, 0, 2, 3, "Dai");
267
dpd_file2_init(&D, CC_OEI, 0, 2, 3, rho_params.Dai_lbl);
268
268
dpd_dot24(&D, &Eints, &I, 0, 0, 1.0, 1.0);
269
269
dpd_file2_close(&D);
270
270
dpd_buf4_close(&Eints);
275
275
dpd_file2_init(&I, CC_OEI, 0, 2, 2, "I'ij");
277
277
dpd_buf4_init(&Eints, CC_EINTS, 0, 10, 30, 12, 30, 0, "E <ij||ka> (i>j,ka)");
278
dpd_file2_init(&D, CC_OEI, 0, 2, 3, "Dia");
278
dpd_file2_init(&D, CC_OEI, 0, 2, 3, rho_params.Dia_lbl);
279
279
dpd_dot24(&D, &Eints, &I, 0, 0, 1.0, 1.0);
280
280
dpd_file2_close(&D);
281
dpd_file2_init(&D, CC_OEI, 0, 2, 3, "Dai");
281
dpd_file2_init(&D, CC_OEI, 0, 2, 3, rho_params.Dai_lbl);
282
282
dpd_dot24(&D, &Eints, &I, 0, 0, 1.0, 1.0);
283
283
dpd_file2_close(&D);
284
284
dpd_buf4_close(&Eints);
286
286
dpd_buf4_init(&Eints, CC_EINTS, 0, 23, 27, 23, 27, 0, "E <iJ|kA>");
287
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "DIA");
287
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DIA_lbl);
288
288
dpd_dot24(&D, &Eints, &I, 0, 0, 1.0, 1.0);
289
289
dpd_file2_close(&D);
290
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "DAI");
290
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DAI_lbl);
291
291
dpd_dot24(&D, &Eints, &I, 0, 0, 1.0, 1.0);
292
292
dpd_file2_close(&D);
293
293
dpd_buf4_close(&Eints);
301
301
dpd_file2_init(&I, CC_OEI, 0, 0, 0, "I'IJ");
303
303
dpd_buf4_init(&Eints, CC_EINTS, 0, 0, 10, 2, 10, 0, "E <ij||ka> (i>j,ka)");
304
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "DIA");
304
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DIA_lbl);
305
305
dpd_dot24(&D, &Eints, &I, 0, 1, 1.0, 1.0);
306
306
dpd_file2_close(&D);
307
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "DAI");
307
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DAI_lbl);
308
308
dpd_dot24(&D, &Eints, &I, 0, 1, 1.0, 1.0);
309
309
dpd_file2_close(&D);
310
310
dpd_buf4_close(&Eints);
312
312
dpd_buf4_init(&Eints, CC_EINTS, 0, 0, 10, 0, 10, 0, "E <ij|ka>");
313
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "Dia");
313
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.Dia_lbl);
314
314
dpd_dot24(&D, &Eints, &I, 0, 1, 1.0, 1.0);
315
315
dpd_file2_close(&D);
316
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "Dai");
316
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.Dai_lbl);
317
317
dpd_dot24(&D, &Eints, &I, 0, 1, 1.0, 1.0);
318
318
dpd_file2_close(&D);
319
319
dpd_buf4_close(&Eints);
324
324
dpd_file2_init(&I, CC_OEI, 0, 0, 0, "I'ij");
326
326
dpd_buf4_init(&Eints, CC_EINTS, 0, 0, 10, 2, 10, 0, "E <ij||ka> (i>j,ka)");
327
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "Dia");
327
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.Dia_lbl);
328
328
dpd_dot24(&D, &Eints, &I, 0, 1, 1.0, 1.0);
329
329
dpd_file2_close(&D);
330
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "Dai");
330
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.Dai_lbl);
331
331
dpd_dot24(&D, &Eints, &I, 0, 1, 1.0, 1.0);
332
332
dpd_file2_close(&D);
333
333
dpd_buf4_close(&Eints);
335
335
dpd_buf4_init(&Eints, CC_EINTS, 0, 0, 10, 0, 10, 0, "E <ij|ka>");
336
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "DIA");
336
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DIA_lbl);
337
337
dpd_dot24(&D, &Eints, &I, 0, 1, 1.0, 1.0);
338
338
dpd_file2_close(&D);
339
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "DAI");
339
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DAI_lbl);
340
340
dpd_dot24(&D, &Eints, &I, 0, 1, 1.0, 1.0);
341
341
dpd_file2_close(&D);
342
342
dpd_buf4_close(&Eints);
349
349
dpd_file2_init(&I, CC_OEI, 0, 0, 0, "I'IJ");
351
351
dpd_buf4_init(&Eints, CC_EINTS, 0, 0, 20, 2, 20, 0, "E <IJ||KA> (I>J,KA)");
352
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "DIA");
352
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DIA_lbl);
353
353
dpd_dot24(&D, &Eints, &I, 0, 1, 1.0, 1.0);
354
354
dpd_file2_close(&D);
355
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "DAI");
355
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DAI_lbl);
356
356
dpd_dot24(&D, &Eints, &I, 0, 1, 1.0, 1.0);
357
357
dpd_file2_close(&D);
358
358
dpd_buf4_close(&Eints);
360
360
dpd_buf4_init(&Eints, CC_EINTS, 0, 22, 24, 22, 24, 0, "E <Ij|Ka>");
361
dpd_file2_init(&D, CC_OEI, 0, 2, 3, "Dia");
361
dpd_file2_init(&D, CC_OEI, 0, 2, 3, rho_params.Dia_lbl);
362
362
dpd_dot24(&D, &Eints, &I, 0, 1, 1.0, 1.0);
363
363
dpd_file2_close(&D);
364
dpd_file2_init(&D, CC_OEI, 0, 2, 3, "Dai");
364
dpd_file2_init(&D, CC_OEI, 0, 2, 3, rho_params.Dai_lbl);
365
365
dpd_dot24(&D, &Eints, &I, 0, 1, 1.0, 1.0);
366
366
dpd_file2_close(&D);
367
367
dpd_buf4_close(&Eints);
372
372
dpd_file2_init(&I, CC_OEI, 0, 2, 2, "I'ij");
374
374
dpd_buf4_init(&Eints, CC_EINTS, 0, 10, 30, 12, 30, 0, "E <ij||ka> (i>j,ka)");
375
dpd_file2_init(&D, CC_OEI, 0, 2, 3, "Dia");
375
dpd_file2_init(&D, CC_OEI, 0, 2, 3, rho_params.Dia_lbl);
376
376
dpd_dot24(&D, &Eints, &I, 0, 1, 1.0, 1.0);
377
377
dpd_file2_close(&D);
378
dpd_file2_init(&D, CC_OEI, 0, 2, 3, "Dai");
378
dpd_file2_init(&D, CC_OEI, 0, 2, 3, rho_params.Dai_lbl);
379
379
dpd_dot24(&D, &Eints, &I, 0, 1, 1.0, 1.0);
380
380
dpd_file2_close(&D);
381
381
dpd_buf4_close(&Eints);
383
383
dpd_buf4_init(&Eints, CC_EINTS, 0, 23, 27, 23, 27, 0, "E <iJ|kA>");
384
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "DIA");
384
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DIA_lbl);
385
385
dpd_dot24(&D, &Eints, &I, 0, 1, 1.0, 1.0);
386
386
dpd_file2_close(&D);
387
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "DAI");
387
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DAI_lbl);
388
388
dpd_dot24(&D, &Eints, &I, 0, 1, 1.0, 1.0);
389
389
dpd_file2_close(&D);
390
390
dpd_buf4_close(&Eints);
398
398
/* I'IJ <-- sum_AB <IA||JB> (D_AB + D_BA) + sum_ab <Ia|Jb> (D_ab + D_ba) */
399
399
dpd_file2_init(&I, CC_OEI, 0, 0, 0, "I'IJ");
401
dpd_file2_init(&D, CC_OEI, 0, 1, 1, "DAB");
401
dpd_file2_init(&D, CC_OEI, 0, 1, 1, rho_params.DAB_lbl);
402
402
dpd_buf4_init(&Cints, CC_CINTS, 0, 10, 10, 10, 10, 0, "C <ia||jb>");
403
403
dpd_dot24(&D, &Cints, &I, 0, 0, 1.0, 1.0);
404
404
dpd_dot24(&D, &Cints, &I, 1, 0, 1.0, 1.0);
405
405
dpd_buf4_close(&Cints);
406
406
dpd_file2_close(&D);
408
dpd_file2_init(&D, CC_OEI, 0, 1, 1, "Dab");
408
dpd_file2_init(&D, CC_OEI, 0, 1, 1, rho_params.Dab_lbl);
409
409
dpd_buf4_init(&Cints, CC_CINTS, 0, 10, 10, 10, 10, 0, "C <ia|jb>");
410
410
dpd_dot24(&D, &Cints, &I, 0, 0, 1.0, 1.0);
411
411
dpd_dot24(&D, &Cints, &I, 1, 0, 1.0, 1.0);
417
417
/* I'ij <-- sum_ab <ia||jb> (D_ab + D_ba) + sum_AB <iA|jB> (D_AB + D_BA) */
418
418
dpd_file2_init(&I, CC_OEI, 0, 0, 0, "I'ij");
420
dpd_file2_init(&D, CC_OEI, 0, 1, 1, "Dab");
420
dpd_file2_init(&D, CC_OEI, 0, 1, 1, rho_params.Dab_lbl);
421
421
dpd_buf4_init(&Cints, CC_CINTS, 0, 10, 10, 10, 10, 0, "C <ia||jb>");
422
422
dpd_dot24(&D, &Cints, &I, 0, 0, 1.0, 1.0);
423
423
dpd_dot24(&D, &Cints, &I, 1, 0, 1.0, 1.0);
424
424
dpd_buf4_close(&Cints);
425
425
dpd_file2_close(&D);
427
dpd_file2_init(&D, CC_OEI, 0, 1, 1, "DAB");
427
dpd_file2_init(&D, CC_OEI, 0, 1, 1, rho_params.DAB_lbl);
428
428
dpd_buf4_init(&Cints, CC_CINTS, 0, 10, 10, 10, 10, 0, "C <ia|jb>");
429
429
dpd_dot24(&D, &Cints, &I, 0, 0, 1.0, 1.0);
430
430
dpd_dot24(&D, &Cints, &I, 1, 0, 1.0, 1.0);
438
438
/* I'IJ <-- sum_AB <IA||JB> (D_AB + D_BA) + sum_ab <Ia|Jb> (D_ab + D_ba) */
439
439
dpd_file2_init(&I, CC_OEI, 0, 0, 0, "I'IJ");
441
dpd_file2_init(&D, CC_OEI, 0, 1, 1, "DAB");
441
dpd_file2_init(&D, CC_OEI, 0, 1, 1, rho_params.DAB_lbl);
442
442
dpd_buf4_init(&Cints, CC_CINTS, 0, 20, 20, 20, 20, 0, "C <IA||JB>");
443
443
dpd_dot24(&D, &Cints, &I, 0, 0, 1.0, 1.0);
444
444
dpd_dot24(&D, &Cints, &I, 1, 0, 1.0, 1.0);
445
445
dpd_buf4_close(&Cints);
446
446
dpd_file2_close(&D);
448
dpd_file2_init(&D, CC_OEI, 0, 3, 3, "Dab");
448
dpd_file2_init(&D, CC_OEI, 0, 3, 3, rho_params.Dab_lbl);
449
449
dpd_buf4_init(&Cints, CC_CINTS, 0, 24, 24, 24, 24, 0, "C <Ia|Jb>");
450
450
dpd_dot24(&D, &Cints, &I, 0, 0, 1.0, 1.0);
451
451
dpd_dot24(&D, &Cints, &I, 1, 0, 1.0, 1.0);
457
457
/* I'ij <-- sum_ab <ia||jb> (D_ab + D_ba) + sum_AB <iA|jB> (D_AB + D_BA) */
458
458
dpd_file2_init(&I, CC_OEI, 0, 2, 2, "I'ij");
460
dpd_file2_init(&D, CC_OEI, 0, 3, 3, "Dab");
460
dpd_file2_init(&D, CC_OEI, 0, 3, 3, rho_params.Dab_lbl);
461
461
dpd_buf4_init(&Cints, CC_CINTS, 0, 30, 30, 30, 30, 0, "C <ia||jb>");
462
462
dpd_dot24(&D, &Cints, &I, 0, 0, 1.0, 1.0);
463
463
dpd_dot24(&D, &Cints, &I, 1, 0, 1.0, 1.0);
464
464
dpd_buf4_close(&Cints);
465
465
dpd_file2_close(&D);
467
dpd_file2_init(&D, CC_OEI, 0, 1, 1, "DAB");
467
dpd_file2_init(&D, CC_OEI, 0, 1, 1, rho_params.DAB_lbl);
468
468
dpd_buf4_init(&Cints, CC_CINTS, 0, 27, 27, 27, 27, 0, "C <iA|jB>");
469
469
dpd_dot24(&D, &Cints, &I, 0, 0, 1.0, 1.0);
470
470
dpd_dot24(&D, &Cints, &I, 1, 0, 1.0, 1.0);