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  • Committer: Bazaar Package Importer
  • Author(s): Michael Banck, Michael Banck, Daniel Leidert
  • Date: 2009-02-23 00:12:02 UTC
  • mfrom: (1.1.2 upstream)
  • Revision ID: james.westby@ubuntu.com-20090223001202-rutldoy3dimfpesc
Tags: 3.4.0-1
* New upstream release.

[ Michael Banck ]
* debian/patches/01_DESTDIR.dpatch: Refreshed.
* debian/patches/02_FHS.dpatch: Removed, applied upstream.
* debian/patches/03_debian_docdir: Likewise.
* debian/patches/04_man.dpatch: Likewise.
* debian/patches/06_466828_fix_gcc_43_ftbfs.dpatch: Likewise.
* debian/patches/07_464867_move_executables: Fixed and refreshed.
* debian/patches/00list: Adjusted.
* debian/control: Improved description.
* debian/patches-held: Removed.
* debian/rules (install/psi3): Do not ship the ruby bindings for now.

[ Daniel Leidert ]
* debian/rules: Fix txtdir via DEB_MAKE_INSTALL_TARGET.
* debian/patches/01_DESTDIR.dpatch: Refreshed.

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src/bin/psimrcc/mp2_ccsd_f_int.cc
 
1
#include <libmoinfo/libmoinfo.h>
 
2
#include "mp2_ccsd.h"
 
3
#include "matrix.h"
 
4
#include "blas.h"
 
5
#include "debugging.h"
 
6
#include <libutil/libutil.h>
 
7
 
 
8
extern FILE* outfile;
 
9
 
 
10
namespace psi{ namespace psimrcc{
 
11
 
 
12
using namespace std;
 
13
 
 
14
void MP2_CCSD::build_F_intermediates()
 
15
{
 
16
  build_F_ae_intermediates();
 
17
  build_F_AE_intermediates();
 
18
 
 
19
  build_F_mi_intermediates();
 
20
  build_F_MI_intermediates();
 
21
 
 
22
  build_F_me_intermediates();
 
23
  build_F_ME_intermediates();
 
24
 
 
25
  build_F_prime_ae_intermediates();
 
26
  build_F_prime_AE_intermediates();
 
27
 
 
28
  build_F_prime_mi_intermediates();
 
29
  build_F_prime_MI_intermediates();
 
30
}
 
31
 
 
32
void MP2_CCSD::build_offdiagonal_F()
 
33
{
 
34
  blas->solve("offdiagonal_F[v][v]{u} = fock[v][v]{u}");
 
35
  blas->solve_zero_two_diagonal("offdiagonal_F[v][v]{u}");
 
36
 
 
37
  blas->solve("offdiagonal_F[o][o]{u} = fock[o][o]{u}");
 
38
  blas->solve_zero_two_diagonal("offdiagonal_F[o][o]{u}");
 
39
}
 
40
 
 
41
void MP2_CCSD::build_F_ae_intermediates()
 
42
{
 
43
  Timer timer;
 
44
  DEBUGGING(1,
 
45
    fprintf(outfile,"\n\tBuilding the F_ae Intermediates   ...");
 
46
    fflush(outfile);
 
47
  );
 
48
  // Add the VV Fock matrix with the diagonal terms zeroed
 
49
  blas->solve("F_ae[v][v]{u} = fock[v][v]{u}");
 
50
  blas->solve_zero_two_diagonal("F_ae[v][v]{u}");
 
51
 
 
52
  blas->solve("F_ae[v][v]{u} += -1/2 t1[o][v]{u} 1@1 fock[o][v]{u}");
 
53
 
 
54
  blas->solve("F_ae[v][v]{u} += #12# ([ov]:[vv]) 1@1 t1[ov]{u}");
 
55
  blas->solve("F_ae[v][v]{u} += #12# ([ov]|[vv]) 1@1 t1[OV]{u} ");
 
56
 
 
57
  blas->solve("F_ae[v][v]{u} += -1/2 tau2[v][voo]{u} 2@2 <[v]:[voo]>");
 
58
  blas->solve("F_ae[v][v]{u} += - tau2[v][VoO]{u} 2@2 <[v]|[voo]>");
 
59
 
 
60
  blas->reduce_spaces("F_ae[a][v]{u}","F_ae[v][v]{u}");
 
61
 
 
62
  DEBUGGING(3,
 
63
    blas->print("F_ae[v][v]{u}");
 
64
  );
 
65
  DEBUGGING(1,
 
66
    fprintf(outfile," done. Timing %20.6f s",timer.get());
 
67
    fflush(outfile);
 
68
  );
 
69
}
 
70
 
 
71
void MP2_CCSD::build_F_AE_intermediates()
 
72
{
 
73
  Timer timer;
 
74
  DEBUGGING(1,
 
75
    fprintf(outfile,"\n\tBuilding the F_AE Intermediates   ...");
 
76
    fflush(outfile);
 
77
  );
 
78
  // Add the VV Fock matrix with the diagonal terms zeroed
 
79
  blas->solve("F_AE[V][V]{u} = fock[V][V]{u}");
 
80
 
 
81
  blas->solve_zero_two_diagonal("F_AE[V][V]{u}");
 
82
 
 
83
  blas->solve("F_AE[V][V]{u} += -1/2 t1[O][V]{u} 1@1 fock[O][V]{u}");
 
84
 
 
85
  blas->solve("F_AE[V][V]{u} += #12# ([ov]:[vv]) 1@1 t1[OV]{u}");
 
86
  blas->solve("F_AE[V][V]{u} += #12# ([ov]|[vv]) 1@1 t1[ov]{u} ");
 
87
 
 
88
  blas->solve("F_AE[V][V]{u} += -1/2 tau2[V][VOO]{u} 2@2 <[v]:[voo]>");
 
89
  blas->solve("F_AE[V][V]{u} += - tau2[V][vOo]{u} 2@2 <[v]|[voo]>");
 
90
 
 
91
  blas->reduce_spaces("F_AE[A][V]{u}","F_AE[V][V]{u}");
 
92
 
 
93
  DEBUGGING(3,blas->print("F_AE[V][V]{u}"););
 
94
 
 
95
  DEBUGGING(1,
 
96
    fprintf(outfile," done. Timing %20.6f s",timer.get());
 
97
    fflush(outfile);
 
98
  );
 
99
}
 
100
 
 
101
void MP2_CCSD::build_F_mi_intermediates()
 
102
{
 
103
  Timer timer;
 
104
  DEBUGGING(1,
 
105
    fprintf(outfile,"\n\tBuilding the F_mi Intermediates   ...");
 
106
    fflush(outfile);
 
107
  )
 
108
 
 
109
  // Add the VV Fock matrix with the diagonal terms zeroed
 
110
  blas->solve("F_mi[o][o]{u} = fock[o][o]{u}");
 
111
  blas->solve_zero_two_diagonal("F_mi[o][o]{u}");
 
112
 
 
113
  blas->solve("F_mi[o][o]{u} += 1/2 fock[o][v]{u} 2@2 t1[o][v]{u}");
 
114
 
 
115
  blas->solve("F_mi[o][o]{u} += #12# ([oo]:[ov]) 2@1 t1[ov]{u}");
 
116
  blas->solve("F_mi[o][o]{u} += #12# ([oo]|[ov]) 2@1 t1[OV]{u} ");
 
117
 
 
118
  blas->solve("F_mi[o][o]{u} += 1/2  <[o]:[ovv]> 2@2 tau2[o][ovv]{u}");
 
119
  blas->solve("F_mi[o][o]{u} +=      <[o]|[ovv]> 2@2 tau2[o][OvV]{u} ");
 
120
 
 
121
  DEBUGGING(3,
 
122
    blas->print("F_mi[o][o]{u}"););
 
123
 
 
124
  DEBUGGING(1,
 
125
    fprintf(outfile," done. Timing %20.6f s",timer.get());
 
126
    fflush(outfile);
 
127
  )
 
128
}
 
129
 
 
130
void MP2_CCSD::build_F_MI_intermediates()
 
131
{
 
132
  Timer timer;
 
133
  DEBUGGING(1,
 
134
    fprintf(outfile,"\n\tBuilding the F_MI Intermediates   ...");
 
135
    fflush(outfile);
 
136
  )
 
137
  // Open-shell
 
138
  // Add the VV Fock matrix with the diagonal terms zeroed
 
139
  blas->solve("F_MI[O][O]{u} = fock[O][O]{u}");
 
140
 
 
141
  blas->solve_zero_two_diagonal("F_MI[O][O]{u}");
 
142
 
 
143
  blas->solve("F_MI[O][O]{u} += 1/2 fock[O][V]{u} 2@2 t1[O][V]{u}");
 
144
 
 
145
  blas->solve("F_MI[O][O]{u} += #12# ([oo]:[ov]) 2@1 t1[OV]{u}");
 
146
  blas->solve("F_MI[O][O]{u} += #12# ([oo]|[ov]) 2@1 t1[ov]{u} ");
 
147
 
 
148
  blas->solve("F_MI[O][O]{u} += 1/2  <[o]:[ovv]> 2@2 tau2[O][OVV]{u}");
 
149
  blas->solve("F_MI[O][O]{u} +=      <[o]|[ovv]> 2@2 tau2[O][oVv]{u} ");
 
150
 
 
151
  
 
152
 
 
153
  DEBUGGING(3,blas->print("F_MI[O][O]{u}"););
 
154
 
 
155
  DEBUGGING(1,
 
156
    fprintf(outfile," done. Timing %20.6f s",timer.get());
 
157
    fflush(outfile);
 
158
  );
 
159
}
 
160
 
 
161
void MP2_CCSD::build_F_prime_mi_intermediates()
 
162
{
 
163
  Timer timer;
 
164
  DEBUGGING(1,
 
165
    fprintf(outfile,"\n\tBuilding the F'_mi Intermediates  ...");
 
166
    fflush(outfile);
 
167
  )
 
168
  blas->solve("F'_mi[o][o]{u} = F_mi[o][o]{u}");
 
169
  blas->solve("F'_mi[o][o]{u} += #12# 1/2 F_me[o][v]{u} 2@2 t1[o][v]{u}");
 
170
  blas->reduce_spaces("F'_mi[o][a]{u}","F'_mi[o][o]{u}");
 
171
 
 
172
  DEBUGGING(1,
 
173
    fprintf(outfile," done. Timing %20.6f s",timer.get());
 
174
    fflush(outfile);
 
175
  );
 
176
}
 
177
 
 
178
void MP2_CCSD::build_F_prime_MI_intermediates()
 
179
{
 
180
  Timer timer;
 
181
  DEBUGGING(1,
 
182
    fprintf(outfile,"\n\tBuilding the F'_MI Intermediates  ...");
 
183
    fflush(outfile);
 
184
  );
 
185
 
 
186
  blas->reduce_spaces("F'_MI[O][A]{u}","F_MI[O][O]{u}");
 
187
  blas->solve("F'_MI[O][A]{u} += #12# 1/2 F_ME[O][V]{u} 2@2 t1_OV[A][V]{u}");
 
188
 
 
189
 
 
190
 
 
191
  DEBUGGING(3,blas->print("F'_MI[O][A]{u}"););
 
192
 
 
193
  DEBUGGING(1,
 
194
    fprintf(outfile," done. Timing %20.6f s",timer.get());
 
195
    fflush(outfile);
 
196
  );
 
197
}
 
198
 
 
199
void MP2_CCSD::build_F_me_intermediates()
 
200
{
 
201
  Timer timer;
 
202
  DEBUGGING(1,
 
203
    fprintf(outfile,"\n\tBuilding the F_me Intermediates   ...");
 
204
    fflush(outfile);
 
205
  )
 
206
  // Add the VV Fock matrix with the diagonal terms zeroed
 
207
  blas->solve("F_me[o][v]{u} = fock[o][v]{u}");
 
208
 
 
209
  blas->solve("F_me[o][v]{u} += #12# ([ov]:[ov]) 2@1 t1[ov]{u}");
 
210
  blas->solve("F_me[o][v]{u} += #12# ([ov]|[ov]) 2@1 t1[OV]{u} ");
 
211
 
 
212
  blas->solve("F_me[ov]{u} = #12# F_me[o][v]{u}");
 
213
 
 
214
  DEBUGGING(3,blas->print("F_me[o][v]{u}"););
 
215
 
 
216
  DEBUGGING(1,
 
217
    fprintf(outfile," done. Timing %20.6f s",timer.get());
 
218
    fflush(outfile);
 
219
  );
 
220
}
 
221
 
 
222
void MP2_CCSD::build_F_ME_intermediates()
 
223
{
 
224
  Timer timer;
 
225
  DEBUGGING(1,
 
226
    fprintf(outfile,"\n\tBuilding the F_ME Intermediates   ...");
 
227
    fflush(outfile);
 
228
  );
 
229
  // Add the VV Fock matrix with the diagonal terms zeroed
 
230
  blas->solve("F_ME[O][V]{u} = fock[O][V]{u}");
 
231
 
 
232
  blas->solve("F_ME[O][V]{u} += #12# ([ov]:[ov]) 2@1 t1[OV]{u}");
 
233
  blas->solve("F_ME[O][V]{u} += #12# ([ov]|[ov]) 2@1 t1[ov]{u} ");
 
234
 
 
235
  blas->solve("F_ME[OV]{u} = #12# F_ME[O][V]{u}");
 
236
 
 
237
  DEBUGGING(3,blas->print("F_ME[O][V]{u}"););
 
238
 
 
239
  DEBUGGING(1,
 
240
    fprintf(outfile," done. Timing %20.6f s",timer.get());
 
241
    fflush(outfile);
 
242
  );
 
243
}
 
244
 
 
245
void MP2_CCSD::build_F_prime_ae_intermediates()
 
246
{
 
247
  Timer timer;
 
248
  DEBUGGING(1,
 
249
    fprintf(outfile,"\n\tBuilding the F'_ae Intermediates  ...");
 
250
    fflush(outfile);
 
251
  )
 
252
  // Closed-Shell + Open-Shell Spin-Adapted Form
 
253
  // Add the VV Fock matrix with the diagonal terms zeroed
 
254
//   blas->solve("F'_ae[a][v]{u}  = F_ae[a][v]{u}");
 
255
//   blas->solve("F'_ae[a][v]{u} += #12# -1/2 t1_ov[o][a]{u} 1@1 F_me[o][v]{u}");
 
256
 
 
257
  blas->solve("F'_ae[v][v]{u}  = F_ae[v][v]{u}");
 
258
  blas->solve("F'_ae[v][v]{u} += #12# -1/2 t1[o][v]{u} 1@1 F_me[o][v]{u}");
 
259
 
 
260
  blas->reduce_spaces("F'_ae[a][v]{u}","F'_ae[v][v]{u}");
 
261
 
 
262
  DEBUGGING(3,
 
263
    blas->print("F'_ae[a][v]{u}"););
 
264
 
 
265
  DEBUGGING(1,
 
266
    fprintf(outfile," done. Timing %20.6f s",timer.get());
 
267
    fflush(outfile);
 
268
  );
 
269
}
 
270
 
 
271
void MP2_CCSD::build_F_prime_AE_intermediates()
 
272
{
 
273
  Timer timer;
 
274
  DEBUGGING(1,
 
275
    fprintf(outfile,"\n\tBuilding the F'_AE Intermediates  ...");
 
276
    fflush(outfile);
 
277
  )
 
278
  // Open-Shell
 
279
  // Add the VV Fock matrix with the diagonal terms zeroed
 
280
  blas->solve("F'_AE[A][V]{u}  = F_AE[A][V]{u}");
 
281
  blas->solve("F'_AE[A][V]{u} += #12# -1/2 t1_OV[O][A]{u} 1@1 F_ME[O][V]{u}");
 
282
 
 
283
  DEBUGGING(3,blas->print("F'_AE[A][V]{u}"););
 
284
 
 
285
  DEBUGGING(1,
 
286
    fprintf(outfile," done. Timing %20.6f s",timer.get());
 
287
    fflush(outfile);
 
288
  );
 
289
}
 
290
 
 
291
}} /* End Namespaces */