12
fprintf(outfile,"Dots of (HeT1)c in names \"CC3 Wxxx\" in CC3_HET1 \n");
14
if (params.ref == 0) { /* RHF */
16
dpd_buf4_init(&W, CC3_HET1, 0, 11, 5, 11, 5, 0, "CC3 WAmEf (Am,Ef)");
17
dot = dpd_buf4_dot_self(&W);
19
fprintf(outfile,"<WAmEf (Am,Ef) | WAmEf (Am,Ef)> = %15.10lf\n", dot);
22
dpd_buf4_init(&W, CC3_HET1, 0, 0, 10, 0, 10, 0, "CC3 WMnIe (Mn,Ie)");
23
dot = dpd_buf4_dot_self(&W);
25
fprintf(outfile,"<WMnIe (Mn,Ie) | WMnIe (Mn,Ie)> = %15.10lf\n", dot);
28
dpd_buf4_init(&W, CC3_HET1, 0, 0, 0, 0, 0, 0, "CC3 WMnIj (Mn,Ij)");
29
dot = dpd_buf4_dot_self(&W);
31
fprintf(outfile,"<WMnIj (Mn,Ij) | WMnIj (Mn,Ij)> = %15.10lf\n", dot);
34
dpd_buf4_init(&W, CC3_HET1, 0, 0, 10, 0, 10, 0, "CC3 WMbIj (Ij,Mb)");
35
dot = dpd_buf4_dot_self(&W);
37
fprintf(outfile,"<WMbIj (Ij,Mb) | WMbIj (Ij,Mb)> = %15.10lf\n", dot);
39
dpd_buf4_init(&W, CC3_HET1, 0, 10, 0, 10, 0, 0, "CC3 WMbIj (Mb,Ij)");
40
dot = dpd_buf4_dot_self(&W);
42
fprintf(outfile,"<WMbIj (Mb,Ij) | WMbIj (Mb,Ij)> = %15.10lf\n", dot);
45
dpd_buf4_init(&W, CC3_HET1, 0, 10, 10, 10, 10, 0, "CC3 WMbEj (ME,jb)");
46
dot = dpd_buf4_dot_self(&W);
48
fprintf(outfile,"<WMbEj (ME,jb) | WMbEj (ME,jb)> = %15.10lf\n", dot);
50
dpd_buf4_init(&W, CC3_HET1, 0, 10, 10, 10, 10, 0, "CC3 WMbeJ (Me,Jb)");
51
dot = dpd_buf4_dot_self(&W);
53
fprintf(outfile,"<WMbeJ (Me,Jb) | WMbeJ (Me,Jb)> = %15.10lf\n", dot);
56
dpd_buf4_init(&W, CC3_HET1, 0, 10, 5, 10, 5, 0, "CC3 WAbEi (iE,bA)");
57
dot = dpd_buf4_dot_self(&W);
59
fprintf(outfile,"<WAbEi (Ie,bA) | WAbEi (Ie,bA)> = %15.10lf\n", dot);
63
else if (params.ref == 1) { /* ROHF */
65
fprintf(outfile,"Wamef terms\n");
67
dpd_buf4_init(&W, CC3_HET1, 0, 11, 5, 11, 7, 0, "CC3 WAMEF (AM,E>F)");
68
dot = dpd_buf4_dot_self(&W);
70
fprintf(outfile,"\t<WAMEF|WAMEF> = %15.10lf\n", dot);
73
dpd_buf4_init(&W, CC3_HET1, 0, 11, 5, 11, 7, 0, "CC3 Wamef (am,e>f)");
74
dot = dpd_buf4_dot_self(&W);
76
fprintf(outfile,"\t<Wamef|Wamef> = %15.10lf\n", dot);
79
dpd_buf4_init(&W, CC3_HET1, 0, 11, 5, 11, 5, 0, "CC3 WAmEf (Am,Ef)");
80
dot = dpd_buf4_dot_self(&W);
82
fprintf(outfile,"\t<WAmEf|WAmEf> = %15.10lf\n", dot);
85
dpd_buf4_init(&W, CC3_HET1, 0, 11, 5, 11, 5, 0, "CC3 WaMeF (aM,eF)");
86
dot = dpd_buf4_dot_self(&W);
88
fprintf(outfile,"\t<WaMeF|WaMeF> = %15.10lf\n", dot);
91
fprintf(outfile,"Wmnie terms\n");
93
dpd_buf4_init(&W, CC3_HET1, 0, 0, 10, 2, 10, 0, "CC3 WMNIE (M>N,IE)");
94
dot = dpd_buf4_dot_self(&W);
96
fprintf(outfile,"\t<WMNIE|WMNIE> = %15.10lf\n", dot);
98
dpd_buf4_init(&W, CC3_HET1, 0, 0, 10, 2, 10, 0, "CC3 Wmnie (m>n,ie)");
99
dot = dpd_buf4_dot_self(&W);
101
fprintf(outfile,"\t<Wmnie|Wmnie> = %15.10lf\n", dot);
103
dpd_buf4_init(&W, CC3_HET1, 0, 0, 10, 0, 10, 0, "CC3 WMnIe (Mn,Ie)");
104
dot = dpd_buf4_dot_self(&W);
106
fprintf(outfile,"\t<WMnIe|WMnIe> = %15.10lf\n", dot);
108
dpd_buf4_init(&W, CC3_HET1, 0, 0, 10, 0, 10, 0, "CC3 WmNiE (mN,iE)");
109
dot = dpd_buf4_dot_self(&W);
111
fprintf(outfile,"\t<WmNiE|WmNiE> = %15.10lf\n", dot);
113
dpd_buf4_init(&W, CC3_HET1, 0, 0, 11, 2, 11, 0, "CC3 WMNIE (M>N,EI)");
114
dot = dpd_buf4_dot_self(&W);
116
fprintf(outfile,"\t<WMNIE(M>N,EI)|WMNIE(M>N,EI)> = %15.10lf\n", dot);
118
dpd_buf4_init(&W, CC3_HET1, 0, 0, 11, 2, 11, 0, "CC3 Wmnie (m>n,ei)");
119
dot = dpd_buf4_dot_self(&W);
121
fprintf(outfile,"\t<Wmnie(m>n,ei)|Wmnie(m>n,ei)> = %15.10lf\n", dot);
123
dpd_buf4_init(&W, CC3_HET1, 0, 0, 11, 0, 11, 0, "CC3 WMnIe (Mn,eI)");
124
dot = dpd_buf4_dot_self(&W);
126
fprintf(outfile,"\t<WMnIe(Mn,eI)|WMnIe(Mn,eI)> = %15.10lf\n", dot);
128
dpd_buf4_init(&W, CC3_HET1, 0, 0, 11, 0, 11, 0, "CC3 WmNiE (mN,Ei)");
129
dot = dpd_buf4_dot_self(&W);
131
fprintf(outfile,"\t<WmNiE(mN,Ei)|WmNiE(mN,Ei)> = %15.10lf\n", dot);
134
fprintf(outfile,"Doing Wmnij terms.\n");
136
dpd_buf4_init(&W, CC3_HET1, 0, 0, 0, 2, 2, 0, "CC3 WMNIJ (M>N,I>J)");
137
dot = dpd_buf4_dot_self(&W);
139
fprintf(outfile,"\t<WMNIJ (M>N,IJ)|WMNIJ> = %15.10lf\n", dot);
141
dpd_buf4_init(&W, CC3_HET1, 0, 0, 0, 2, 2, 0, "CC3 Wmnij (m>n,i>j)");
142
dot = dpd_buf4_dot_self(&W);
144
fprintf(outfile,"\t<Wmnij (m>n,ij)|Wmnij> = %15.10lf\n", dot);
146
dpd_buf4_init(&W, CC3_HET1, 0, 0, 0, 0, 0, 0, "CC3 WMnIj (Mn,Ij)");
147
dot = dpd_buf4_dot_self(&W);
149
fprintf(outfile,"\t<WMnIj (Mn,Ij)|WMnIj> = %15.10lf\n", dot);
151
fprintf(outfile,"Doing Wmbij terms.\n");
154
dpd_buf4_init(&W, CC3_HET1, 0, 10, 0, 10, 2, 0, "CC3 WMBIJ (MB,I>J)");
155
dot = dpd_buf4_dot_self(&W);
157
fprintf(outfile,"\t<WMBIJ (MB,I>J)|WMBIJ> = %15.10lf\n", dot);
158
dpd_buf4_init(&W, CC3_HET1, 0, 0, 10, 2, 10, 0, "CC3 WMBIJ (I>J,MB)");
159
dot = dpd_buf4_dot_self(&W);
161
fprintf(outfile,"\t<WMBIJ (I>J,MB)|WMBIJ> = %15.10lf\n", dot);
163
dpd_buf4_init(&W, CC3_HET1, 0, 10, 0, 10, 2, 0, "CC3 Wmbij (mb,i>j)");
164
dot = dpd_buf4_dot_self(&W);
166
fprintf(outfile,"\t<Wmbij (mb,i>j)|Wmbij> = %15.10lf\n", dot);
167
dpd_buf4_init(&W, CC3_HET1, 0, 0, 10, 2, 10, 0, "CC3 Wmbij (i>j,mb)");
168
dot = dpd_buf4_dot_self(&W);
170
fprintf(outfile,"\t<Wmbij (i>j,mb)|Wmbij> = %15.10lf\n", dot);
172
dpd_buf4_init(&W, CC3_HET1, 0, 10, 0, 10, 0, 0, "CC3 WMbIj (Mb,Ij)");
173
dot = dpd_buf4_dot_self(&W);
175
fprintf(outfile,"\t<WMbIj (Mb,Ij)|WMbIj> = %15.10lf\n", dot);
176
dpd_buf4_init(&W, CC3_HET1, 0, 10, 0, 10, 0, 0, "CC3 WMbIj (Ij,Mb)");
177
dot = dpd_buf4_dot_self(&W);
179
fprintf(outfile,"\t<WMbIj (Ij,Mb)|WMbIj> = %15.10lf\n", dot);
181
dpd_buf4_init(&W, CC3_HET1, 0, 10, 0, 10, 0, 0, "CC3 WmBiJ (mB,iJ)");
182
dot = dpd_buf4_dot_self(&W);
184
fprintf(outfile,"\t<WmBiJ (mB,iJ)|WmBiJ> = %15.10lf\n", dot);
185
dpd_buf4_init(&W, CC3_HET1, 0, 10, 0, 10, 0, 0, "CC3 WmBiJ (iJ,mB)");
186
dot = dpd_buf4_dot_self(&W);
188
fprintf(outfile,"\t<WmBiJ (iJ,mB)|WmBiJ> = %15.10lf\n", dot);
191
fprintf(outfile,"Doing Wmbej terms.\n");
193
dpd_buf4_init(&W, CC3_HET1, 0, 10, 10, 10, 10, 0, "CC3 WMBEJ (ME,JB)");
194
dot = dpd_buf4_dot_self(&W);
196
fprintf(outfile,"\t<WMBEJ (ME,JB)|WMBEJ> = %15.10lf\n", dot);
198
dpd_buf4_init(&W, CC3_HET1, 0, 10, 10, 10, 10, 0, "CC3 Wmbej (me,jb)");
199
dot = dpd_buf4_dot_self(&W);
201
fprintf(outfile,"\t<Wmbej (me,jb)|Wmbej> = %15.10lf\n", dot);
203
dpd_buf4_init(&W, CC3_HET1, 0, 10, 10, 10, 10, 0, "CC3 WMbEj (ME,jb)");
204
dot = dpd_buf4_dot_self(&W);
206
fprintf(outfile,"\t<WMbEj (ME,jb)|WMbEj> = %15.10lf\n", dot);
208
dpd_buf4_init(&W, CC3_HET1, 0, 10, 10, 10, 10, 0, "CC3 WmBeJ (me,JB)");
209
dot = dpd_buf4_dot_self(&W);
211
fprintf(outfile,"\t<WmBeJ (me,JB)|WmBeJ> = %15.10lf\n", dot);
213
dpd_buf4_init(&W, CC3_HET1, 0, 10, 10, 10, 10, 0, "CC3 WMbeJ (Me,Jb)");
214
dot = dpd_buf4_dot_self(&W);
216
fprintf(outfile,"\t<WMbeJ (Me,Jb)|WMbeJ> = %15.10lf\n", dot);
218
dpd_buf4_init(&W, CC3_HET1, 0, 10, 10, 10, 10, 0, "CC3 WmBEj (mE,jB)");
219
dot = dpd_buf4_dot_self(&W);
221
fprintf(outfile,"\t<WmBEj (mE,jB)|WmBEj> = %15.10lf\n", dot);
225
fprintf(outfile,"Doing Wabei terms.\n");
227
dpd_buf4_init(&W, CC3_HET1, 0, 10, 5, 10, 7, 0, "CC3 WABEI (IE,B>A)");
228
dot = dpd_buf4_dot_self(&W);
230
fprintf(outfile,"\t<WABEI (IE,B>A) |WABEI> = %15.10lf\n", dot);
232
dpd_buf4_init(&W, CC3_HET1, 0, 10, 5, 10, 7, 0, "CC3 Wabei (ie,b>a)");
233
dot = dpd_buf4_dot_self(&W);
235
fprintf(outfile,"\t<Wabei (ie,b>a) |Wabei> = %15.10lf\n", dot);
237
dpd_buf4_init(&W, CC3_HET1, 0, 10, 5, 10, 5, 0, "CC3 WAbEi (iE,bA)");
238
dot = dpd_buf4_dot_self(&W);
240
fprintf(outfile,"\t<WAbEi (iE,bA) |WAbEi> = %15.10lf\n", dot);
242
dpd_buf4_init(&W, CC3_HET1, 0, 10, 5, 10, 5, 0, "CC3 WaBeI (Ie,Ba)");
243
dot = dpd_buf4_dot_self(&W);
245
fprintf(outfile,"\t<WaBeI (Ie,Ba) |WaBeI> = %15.10lf\n", dot);
252
else { /******************** UHF */
254
fprintf(outfile,"Wamef terms\n");
256
dpd_buf4_init(&W, CC3_HET1, 0, 21, 5, 21, 7, 0, "CC3 WAMEF (AM,E>F)");
257
dot = dpd_buf4_dot_self(&W);
259
fprintf(outfile,"\t<WAMEF|WAMEF> = %15.10lf\n", dot);
262
dpd_buf4_init(&W, CC3_HET1, 0, 31, 15, 31, 17, 0, "CC3 Wamef (am,e>f)");
263
dot = dpd_buf4_dot_self(&W);
265
fprintf(outfile,"\t<Wamef|Wamef> = %15.10lf\n", dot);
268
dpd_buf4_init(&W, CC3_HET1, 0, 26, 28, 26, 28, 0, "CC3 WAmEf (Am,Ef)");
269
dot = dpd_buf4_dot_self(&W);
271
fprintf(outfile,"\t<WAmEf|WAmEf> = %15.10lf\n", dot);
274
dpd_buf4_init(&W, CC3_HET1, 0, 25, 29, 25, 29, 0, "CC3 WaMeF (aM,eF)");
275
dot = dpd_buf4_dot_self(&W);
277
fprintf(outfile,"\t<WaMeF|WaMeF> = %15.10lf\n", dot);
280
fprintf(outfile,"Wmnie terms\n");
282
dpd_buf4_init(&W, CC3_HET1, 0, 0, 20, 2, 20, 0, "CC3 WMNIE (M>N,IE)");
283
dot = dpd_buf4_dot_self(&W);
285
fprintf(outfile,"\t<WMNIE (M>N,IE)|WMNIE> = %15.10lf\n", dot);
287
dpd_buf4_init(&W, CC3_HET1, 0, 10, 30, 12, 30, 0, "CC3 Wmnie (m>n,ie)");
288
dot = dpd_buf4_dot_self(&W);
290
fprintf(outfile,"\t<Wmnie (m>n,ie)|Wmnie> = %15.10lf\n", dot);
292
dpd_buf4_init(&W, CC3_HET1, 0, 22, 24, 22, 24, 0, "CC3 WMnIe (Mn,Ie)");
293
dot = dpd_buf4_dot_self(&W);
295
fprintf(outfile,"\t<WMnIe (Mn,Ie)|WMnIe> = %15.10lf\n", dot);
297
dpd_buf4_init(&W, CC3_HET1, 0, 23, 27, 23, 27, 0, "CC3 WmNiE (mN,iE)");
298
dot = dpd_buf4_dot_self(&W);
300
fprintf(outfile,"\t<WmNiE (mN,iE)|WmNiE> = %15.10lf\n", dot);
302
dpd_buf4_init(&W, CC3_HET1, 0, 0, 21, 2, 21, 0, "CC3 WMNIE (M>N,EI)");
303
dot = dpd_buf4_dot_self(&W);
305
fprintf(outfile,"\t<WMNIE(M>N,EI)|WMNIE(M>N,EI)> = %15.10lf\n", dot);
307
dpd_buf4_init(&W, CC3_HET1, 0, 10, 31, 12, 31, 0, "CC3 Wmnie (m>n,ei)");
308
dot = dpd_buf4_dot_self(&W);
310
fprintf(outfile,"\t<Wmnie(m>n,ei)|Wmnie(m>n,ei)> = %15.10lf\n", dot);
312
dpd_buf4_init(&W, CC3_HET1, 0, 22, 25, 22, 25, 0, "CC3 WMnIe (Mn,eI)");
313
dot = dpd_buf4_dot_self(&W);
315
fprintf(outfile,"\t<WMnIe(Mn,eI)|WMnIe(Mn,eI)> = %15.10lf\n", dot);
317
dpd_buf4_init(&W, CC3_HET1, 0, 23, 26, 23, 26, 0, "CC3 WmNiE (mN,Ei)");
318
dot = dpd_buf4_dot_self(&W);
320
fprintf(outfile,"\t<WmNiE(mN,Ei)|WmNiE(mN,Ei)> = %15.10lf\n", dot);
323
fprintf(outfile,"Doing Wmnij terms.\n");
325
dpd_buf4_init(&W, CC3_HET1, 0, 0, 0, 2, 2, 0, "CC3 WMNIJ (M>N,I>J)");
326
dot = dpd_buf4_dot_self(&W);
328
fprintf(outfile,"\t<WMNIJ (M>N,I>J)|WMNIJ> = %15.10lf\n", dot);
330
dpd_buf4_init(&W, CC3_HET1, 0, 10, 10, 12, 12, 0, "CC3 Wmnij (m>n,i>j)");
331
dot = dpd_buf4_dot_self(&W);
333
fprintf(outfile,"\t<Wmnij (m>n,i>j)|Wmnij> = %15.10lf\n", dot);
335
dpd_buf4_init(&W, CC3_HET1, 0, 22, 22, 22, 22, 0, "CC3 WMnIj (Mn,Ij)");
336
dot = dpd_buf4_dot_self(&W);
338
fprintf(outfile,"\t<WMnIj (Mn,Ij)|WMnIj> = %15.10lf\n", dot);
340
fprintf(outfile,"Doing Wmbij terms.\n");
343
dpd_buf4_init(&W, CC3_HET1, 0, 20, 0, 20, 2, 0, "CC3 WMBIJ (MB,I>J)");
344
dot = dpd_buf4_dot_self(&W);
346
fprintf(outfile,"\t<WMBIJ (MB,I>J)|WMBIJ> = %15.10lf\n", dot);
347
dpd_buf4_init(&W, CC3_HET1, 0, 0, 20, 2, 20, 0, "CC3 WMBIJ (I>J,MB)");
348
dot = dpd_buf4_dot_self(&W);
350
fprintf(outfile,"\t<WMBIJ (I>J,MB)|WMBIJ> = %15.10lf\n", dot);
352
dpd_buf4_init(&W, CC3_HET1, 0, 30, 10, 30, 12, 0, "CC3 Wmbij (mb,i>j)");
353
dot = dpd_buf4_dot_self(&W);
355
fprintf(outfile,"\t<Wmbij (mb,i>j)|Wmbij> = %15.10lf\n", dot);
356
dpd_buf4_init(&W, CC3_HET1, 0, 10, 30, 12, 30, 0, "CC3 Wmbij (i>j,mb)");
357
dot = dpd_buf4_dot_self(&W);
359
fprintf(outfile,"\t<Wmbij (i>j,mb)|Wmbij> = %15.10lf\n", dot);
361
dpd_buf4_init(&W, CC3_HET1, 0, 24, 22, 24, 22, 0, "CC3 WMbIj (Mb,Ij)");
362
dot = dpd_buf4_dot_self(&W);
364
fprintf(outfile,"\t<WMbIj (Mb,Ij)|WMbIj> = %15.10lf\n", dot);
365
dpd_buf4_init(&W, CC3_HET1, 0, 22, 24, 22, 24, 0, "CC3 WMbIj (Ij,Mb)");
366
dot = dpd_buf4_dot_self(&W);
368
fprintf(outfile,"\t<WMbIj (Ij,Mb)|WMbIj> = %15.10lf\n", dot);
370
dpd_buf4_init(&W, CC3_HET1, 0, 27, 23, 27, 23, 0, "CC3 WmBiJ (mB,iJ)");
371
dot = dpd_buf4_dot_self(&W);
373
fprintf(outfile,"\t<WmBiJ (mB,iJ)|WmBiJ> = %15.10lf\n", dot);
374
dpd_buf4_init(&W, CC3_HET1, 0, 23, 27, 23, 27, 0, "CC3 WmBiJ (iJ,mB)");
375
dot = dpd_buf4_dot_self(&W);
377
fprintf(outfile,"\t<WmBiJ (iJ,mB)|WmBiJ> = %15.10lf\n", dot);
380
fprintf(outfile,"Doing Wmbej terms.\n");
382
dpd_buf4_init(&W, CC3_HET1, 0, 20, 20, 20, 20, 0, "CC3 WMBEJ (ME,JB)");
383
dot = dpd_buf4_dot_self(&W);
385
fprintf(outfile,"\t<WMBEJ (all ME,JB)|WMBEJ> = %15.10lf\n", dot);
387
dpd_buf4_init(&W, CC3_HET1, 0, 30, 30, 30, 30, 0, "CC3 Wmbej (me,jb)");
388
dot = dpd_buf4_dot_self(&W);
390
fprintf(outfile,"\t<Wmbej|Wmbej> = %15.10lf\n", dot);
392
dpd_buf4_init(&W, CC3_HET1, 0, 24, 26, 24, 26, 0, "CC3 WMbEj (ME,jb)");
393
dot = dpd_buf4_dot_self(&W);
395
fprintf(outfile,"\t<WMbEj|WMbEj> = %15.10lf\n", dot);
397
dpd_buf4_init(&W, CC3_HET1, 0, 27, 25, 27, 25, 0, "CC3 WmBeJ (me,JB)");
398
dot = dpd_buf4_dot_self(&W);
400
fprintf(outfile,"\t<WmBeJ|WmBeJ> = %15.10lf\n", dot);
402
dpd_buf4_init(&W, CC3_HET1, 0, 24, 24, 24, 24, 0, "CC3 WMbeJ (Me,Jb)");
403
dot = dpd_buf4_dot_self(&W);
405
fprintf(outfile,"\t<WMbeJ|WMbeJ> = %15.10lf\n", dot);
407
dpd_buf4_init(&W, CC3_HET1, 0, 27, 27, 27, 27, 0, "CC3 WmBEj (mE,jB)");
408
dot = dpd_buf4_dot_self(&W);
410
fprintf(outfile,"\t<WmBEj|WmBEj> = %15.10lf\n", dot);
414
fprintf(outfile,"Doing Wabei terms.\n");
416
dpd_buf4_init(&W, CC3_HET1, 0, 20, 5, 20, 7, 0, "CC3 WABEI (IE,B>A)");
417
dot = dpd_buf4_dot_self(&W);
419
fprintf(outfile,"\t<WABEI (IE,B>A) |WABEI> = %15.10lf\n", dot);
421
dpd_buf4_init(&W, CC3_HET1, 0, 30, 15, 30, 17, 0, "CC3 Wabei (ie,b>a)");
422
dot = dpd_buf4_dot_self(&W);
424
fprintf(outfile,"\t<Wabei (ie,b>a)|Wabei> = %15.10lf\n", dot);
426
dpd_buf4_init(&W, CC3_HET1, 0, 27, 29, 27, 29, 0, "CC3 WAbEi (iE,bA)");
427
dot = dpd_buf4_dot_self(&W);
429
fprintf(outfile,"\t<WAbEi (iE,bA)|WAbEi> = %15.10lf\n", dot);
431
dpd_buf4_init(&W, CC3_HET1, 0, 24, 28, 24, 28, 0, "CC3 WaBeI (Ie,Ba)");
432
dot = dpd_buf4_dot_self(&W);
434
fprintf(outfile,"\t<WAbEi (iE,Ba)|WAbEi> = %15.10lf\n", dot);