1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
|
C Copyright (c) 2003-2010 University of Florida
C
C This program is free software; you can redistribute it and/or modify
C it under the terms of the GNU General Public License as published by
C the Free Software Foundation; either version 2 of the License, or
C (at your option) any later version.
C This program is distributed in the hope that it will be useful,
C but WITHOUT ANY WARRANTY; without even the implied warranty of
C MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
C GNU General Public License for more details.
C The GNU General Public License is included in this distribution
C in the file COPYRIGHT.
subroutine remove_single(array_table,
* narray_table, index_table,
* nindex_table, segment_table, nsegment_table,
* block_map_table, nblock_map_table,
* scalar_table, nscalar_table,
* address_table, op)
c--------------------------------------------------------------------------
c
c
c--------------------------------------------------------------------------
implicit none
include 'interpreter.h'
include 'trace.h'
#ifdef ALTIX
include 'sheap.h'
#endif
integer narray_table, nindex_table, nsegment_table,
* nblock_map_table
integer op(loptable_entry)
integer array_table(larray_table_entry, narray_table)
integer index_table(lindex_table_entry, nindex_table)
integer segment_table(lsegment_table_entry, nsegment_table)
integer block_map_table(lblock_map_entry, nblock_map_table)
integer type(mx_array_index)
integer nscalar_table
double precision scalar_table(nscalar_table)
integer*8 address_table(narray_table)
integer*8 iarray, ievec, get_index_from_base
integer i, j, n1, n2, n3, n4
integer array, evec_array
integer array_type, evec_type
integer nindex, nindex_evec
integer ind(mx_array_index)
integer seg, index(mx_array_index), val1(mx_array_index),
* val2(mx_array_index), junk
integer block, blkndx
integer find_current_block
integer*8 get_block_index
integer stack
double precision x(1)
#ifdef ALTIX
pointer (dptr, x)
#else
common x
#endif
if (dryrun) return
#ifdef ALTIX
dptr = dshptr
#endif
c----------------------------------------------------------------------------
c Locate the data for the input matrix.
c---------------------------------------------------------------------------
array = op(c_result_array)
evec_array = op(c_op1_array)
if (array .eq. 0 .or. evec_array .eq. 0) then
print *,'Error: remove_single routine requires 2
* array arguments.'
print *,(op(i),i=1,loptable_entry)
call abort_job()
endif
array_type = array_table(c_array_type, array)
evec_type = array_table(c_array_type, evec_array)
nindex = array_table(c_nindex, array)
nindex_evec = array_table(c_nindex, evec_array)
if (nindex .ne. nindex_evec) then
print *,'Error: Both arrays in return_diagonal must use ',
* 'the same number of indices.'
print *,'First array has ',nindex,' indices.'
print *,'Second array has ',nindex_evec,' indices.'
call abort_job()
endif
do i = 1, nindex
ind(i) = array_table(c_index_array1+i-1,array)
enddo
c---------------------------------------------------------------------------
c Look up each array's address.
c---------------------------------------------------------------------------
block = find_current_block(array, array_table(1,array),
* index_table, nindex_table,
* segment_table, nsegment_table,
* block_map_table, blkndx)
stack = array_table(c_array_stack,array)
iarray = get_block_index(array, block, stack, blkndx, x, .true.)
block = find_current_block(evec_array, array_table(1,evec_array),
* index_table, nindex_table,
* segment_table, nsegment_table,
* block_map_table, blkndx)
stack = array_table(c_array_stack,evec_array)
ievec = get_block_index(evec_array, block, stack, blkndx,x,.true.)
c iarray = get_index_from_base(address_table(array), x, 2)
c ievec = get_index_from_base(address_table(evec_array), x, 2)
n1 = index_table(c_index_size, ind(1)) ! pick up length of index
n2 = index_table(c_index_size, ind(2)) ! pick up length of index
if (nindex .eq. 4) then
n3 = index_table(c_index_size, ind(3)) ! pick up length of index
n4 = index_table(c_index_size, ind(4)) ! pick up length of index
endif
c---------------------------------------------------------------------------
c Find the indices of the array block.
c---------------------------------------------------------------------------
do i = 1, nindex
index(i) = array_table(c_index_array1+i-1,array)
type(i) = index_table(c_index_type, index(i))
seg = index_table(c_current_seg,index(i))
c-------------------------------------------------------------------------
c Get segment ranges.
c-------------------------------------------------------------------------
call get_index_segment(index(i), seg, segment_table,
* nsegment_table, index_table,
* nindex_table, val1(i), val2(i))
enddo
if (nindex .eq. 4) call retnos4(x(iarray),x(ievec),
* val1(1),val2(1),val1(2),val2(2),
* val1(3),val2(3),val1(4),val2(4),index,type)
if (nindex .eq. 2) call retnos2(x(iarray),x(ievec),
* val1(1),val2(1),val1(2),val2(2),
* index,type)
return
end
subroutine retnos4(array1,array2,a1,a2,b1,b2,c1,c2,d1,d2,
* index,type)
c---------------------------------------------------------------------------
c
c
c---------------------------------------------------------------------------
implicit none
include 'interpreter.h'
include 'int_gen_parms.h'
integer i, a, b, c, d, a1, a2, b1, b2, c1, c2, d1, d2
double precision array1(a1:a2,b1:b2,c1:c2,d1:d2)
double precision array2(a1:a2,b1:b2,c1:c2,d1:d2)
integer index(mx_array_index), type(mx_array_index)
integer nzero, zero(100), index1, index2, index3, index4
common /SINDEX/index1, index2, index3, index4
c
c Determine range of indices to be removed.
c -----------------------------------------
b = 0
nzero = 0
if (nalpha_occupied .gt. nbeta_occupied) then
nzero = nalpha_occupied - nbeta_occupied
do a = nalpha_occupied, nbeta_occupied, -1
b = b + 1
zero(b) = a
enddo
endif
if (nbeta_occupied .gt. nalpha_occupied) then
nzero = nbeta_occupied - nalpha_occupied
do a = nbeta_occupied, nalpha_occupied, -1
b = b + 1
zero(b) = a
enddo
endif
c Initialize output array to input array.
c ---------------------------------------
do a = a1, a2
do b = b1, b2
do c = c1, c2
do d = d1, d2
array2(a,b,c,d) = array1(a,b,c,d)
enddo ! d
enddo ! c
enddo ! b
enddo ! a
if (nzero .eq. 0) go to 100
c
c Reduce first index if required.
c -------------------------------
if (index1 .eq. 1) then
do i = 1, nzero
do a = a1, a2
if (zero(i) .eq. a) then
do b = b1, b2
do c = c1, c2
do d = d1, d2
array2(a,b,c,d) = 0.0
enddo ! d
enddo ! c
enddo ! b
endif
enddo ! a
enddo ! i
endif
c
c Reduce second index if required.
c -------------------------------
if (index2 .eq. 1) then
do i = 1, nzero
do b = b1, b2
if (zero(i) .eq. b) then
do a = a1, a2
do c = c1, c2
do d = d1, d2
array2(a,b,c,d) = 0.0
enddo ! d
enddo ! c
enddo ! b
endif
enddo ! a
enddo ! i
endif
c
c Reduce third index if required.
c -------------------------------
if (index3 .eq. 1) then
do i = 1, nzero
do c = c1, c2
if (zero(i) .eq. c) then
do a = a1, a2
do b = b1, b2
do d = d1, d2
array2(a,b,c,d) = 0.0
enddo ! d
enddo ! c
enddo ! b
endif
enddo ! a
enddo ! i
endif
c
c Reduce fourth index if required.
c -------------------------------
if (index4 .eq. 1) then
do i = 1, nzero
do d = d1, d2
if (zero(i) .eq. d) then
do a = a1, a2
do b = b1, b2
do c = c1, c2
array2(a,b,c,d) = 0.0
enddo ! d
enddo ! c
enddo ! b
endif
enddo ! a
enddo ! i
endif
100 continue
return
end
subroutine retnos2(array1,array2,a1,a2,b1,b2,index,type)
c---------------------------------------------------------------------------
c
c
c---------------------------------------------------------------------------
implicit none
include 'interpreter.h'
include 'int_gen_parms.h'
integer i, a, b, c, d, a1, a2, b1, b2, c1, c2, d1, d2
double precision array1(a1:a2,b1:b2)
double precision array2(a1:a2,b1:b2)
integer index(mx_array_index), type(mx_array_index)
integer nzero, zero(100), index1, index2, index3, index4
common /SINDEX/index1, index2, index3, index4
c
c Determine range of indices to be removed.
c -----------------------------------------
b = 0
nzero = 0
if (nalpha_occupied .gt. nbeta_occupied) then
nzero = nalpha_occupied - nbeta_occupied
do a = nalpha_occupied, nbeta_occupied, -1
b = b + 1
zero(b) = a
enddo
endif
if (nbeta_occupied .gt. nalpha_occupied) then
nzero = nbeta_occupied - nalpha_occupied
do a = nbeta_occupied, nalpha_occupied, -1
b = b + 1
zero(b) = a
enddo
endif
c Initialize output array to input array.
c ---------------------------------------
do a = a1, a2
do b = b1, b2
array2(a,b) = array1(a,b)
enddo ! b
enddo ! a
if (nzero .eq. 0) go to 100
c
c Reduce first index if required.
c -------------------------------
if (index1 .eq. 1) then
do i = 1, nzero
do a = a1, a2
if (zero(i) .eq. a) then
do b = b1, b2
array2(a,b) = 0.0
enddo ! b
endif
enddo ! a
enddo ! i
endif
c
c Reduce second index if required.
c -------------------------------
if (index2 .eq. 1) then
do i = 1, nzero
do b = b1, b2
if (zero(i) .eq. b) then
do a = a1, a2
array2(a,b) = 0.0
enddo ! b
endif
enddo ! a
enddo ! i
endif
100 continue
c
return
end
|
