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- Committer: Alberto Garcia
- Date: 2004-11-25 18:49:43 UTC
- Revision ID: Arch-1:siesta@uam.es--2004%siesta-devel--reference--0.11--patch-1
Siesta 0.11 -- imported from CVS
Import from cvs using date instead of siesta-0-11-release tag, since
the Pseudo structure was not properly integrated at that time and
did not get the tag.
Import from cvs using date instead of siesta-0-11-release tag, since
the Pseudo structure was not properly integrated at that time and
did not get the tag.
- files added:
- Docs/release.notes_0.11
- Examples/Fe
- Examples/Fe/Out
- Examples/SiH
- Examples/SiH/Out
- Util/Contour
- Util/Denchar
- Util/Denchar/Docs
- Util/Denchar/Examples
- Util/Denchar/Src
- Util/Vibra/Docs
- Util/Vibra/Examples
- Util/Vibra/Vibra/Sys
- Util/sies2arc
- files removed:
- Docs/Log.Messages
- Examples/Si64
- Examples/Si64/Out
- files renamed:
- Src/atom.h => Src/Include/atom.h
- Src/dhscf.h => Src/Include/dhscf.h
- Src/diagon.h => Src/Include/diagon.h
- Src/matel.h => Src/Include/matel.h
- Src/ordern.h => Src/Include/ordern.h
- Src/ranger.h => Src/Include/ranger.h
- Src/siesta.h => Src/Include/siesta.h
- files modified:
- Docs/CHANGES
added
removed
Docs/CHANGES
1
1
========================================================================
2
2
SIESTA CHANGES: TOP IS MOST RECENT
3
3
========================================================================
4
Version: 0.11.0 0.12.0
5
Date: 1999/05/26 12:00:00
6
Title: Fixed bug in siesta.f, iomd was called with idyn instead of varcel
7
Author: Emilio Artacho (emilio.artacho@uam.es)
8
9
Files:
10
Src/siesta.f
11
(plus customary)
12
========================================================================
13
Version: 0.11.0 0.12.0
14
Date: 1999/05/25 16:00:00
15
Title: Bug fixes
16
Author: Pablo Ordejon (ordejon@icmab.es)
17
18
Files:
19
Src/bands.f Call to diagk corrected
20
Src/redata.f fs_dafault defined as logical
21
Src/version.h, Docs/CHANGES Usual changes
22
========================================================================
23
Version: 0.11.0 0.12.0
24
Date: 1999/05/17 21:00:00
25
Title: Option to calculate a fixed spin state
26
Author: Pablo Ordejon (ordejon@icmab.es)
27
28
Files:
29
Src/fermispin.f New. Calculates occupations with fixed spin
30
Src/diagg.f Calls fermispin if spin is fixed
31
Src/diagk.f Calls fermispin if spin is fixed
32
Src/diagon.f Pass fixed spin info to diag routines
33
Src/redata.f Read new variables FixSpin and TotalSpin
34
Src/siesta.f Changes for fixed spin calcs.
35
Docs/CHANGES Changes for fixed spin calcs.
36
Docs/siesta.tex Changes for fixed spin calcs.
37
Docs/siesta.ind Changes for fixed spin calcs.
38
Docs/release.notes_0.11 Changes for fixed spin calcs.
39
========================================================================
40
Version: 0.11.0 0.12.0
41
Date: 1999/05/17 20:00:00
42
Title: Fixed bug in cgvc.f
43
Author: Emilio Artacho (emilio.artacho@uam.es)
44
45
Files:
46
cgvc.f : It was using inver.f for matrix inversion, not good
47
changed for reclat
48
version.h, CHANGES, siesta.tex as usual
49
========================================================================
50
Version: 0.11.0 0.12.0
51
Date: 1999/05/05 17:15:00
52
Title: Fixed bug in madelung (mulecule) + fixed dim enlargement
53
Author: Emilio Artacho (emilio.artacho@uam.es)
54
55
Files:
56
madelung : bug: it checked whether it was a mUlecule (fixed)
57
rhoofd, vmat : maxloc: 200 -> 300
58
matel : NQ: 512 -> 1024
59
kinefsm, overfsm : nomax: 10000 -> 20000
60
nlefsm : maxna: 500 -> 1000
61
maxno: 1000 -> 2000
62
maxo: 10000 -> 20000
63
hsparse, xijorb : maxna: 500 -> 1000
64
maxnkb: 1000 -> 2000
65
maxo: 10000 -> 20000
66
shaper : maxna: 500 -> 1000
67
initdm : maxat: 500 -> 1000
68
========================================================================
69
Version: 0.12.0 <=> 0.11.0 <=> 0.10.32
70
========================================================================
71
Version: 0.10.32
72
Date: 1999/04/26 18:30:00
73
Title: Corrected a bug which produced too large values of NFFR in MATEL
74
Author: Jose M. Soler (jose.soler@uam.es)
75
76
Description:
77
A bug in searching previously stored functions produced too large
78
tables of FFR, with the same function repeated two times.
79
Value IR=0 was also excluded from the comparison.
80
After these changes, the dimension of FFR could even be reduced.
81
82
Files:
83
matel.f : Bug corrected
84
Docs/siesta.tex : Removed the description of the now-solved problem
85
Docs/siesta.ind (correpondingly) 1999/04/27 10:45
86
Include/constr.f : Updated as in Src (unrelated to matel)
87
========================================================================
88
Version: 0.10.31
89
Date: 1999/04/26 16:00:00
90
Title: Reorganization of Sys. New environment variable SIESTA_SYS
91
Author: Alberto Garcia <wdpgaara@lg.ehu.es>
92
93
Description:
94
* New, deleted, and modified files in Sys.
95
* The environmental variable determining system/compiler/library
96
settings is now SIESTA_SYS, instead of ARCH.
97
* Some additions to the manual section dealing with compilation.
98
(Changed version number since SIESTA_SYS is a 'major' change)
99
100
Files:
101
102
Src/Sys/
103
sgi.make : Now uses sgi.f.
104
sgi.f : Includes timing routine.
105
sgimath.make: Now uses sgimath.f.
106
sgimath.f : New file.
107
g77-libs.make : (New file) For g77 systems with -llapack and -lblas.
108
freebsd.make: (Deleted) Use g77 or g77-libs instead.
109
diag_lapack.f: (New file) Included by relevant .f files.
110
111
Util/
112
msiesta : Added comments. Changed ARCH to SIESTA_SYS
113
rrsiesta : Added comments.
114
115
Src/
116
Makefile : Changed ARCH to SIESTA_SYS
117
118
Docs/
119
siesta.tex : Re-wrote section on compilation. Updated to 0.10.31
120
========================================================================
121
Version: 0.10.30
122
Date: 1999/04/23 12:30:00
123
Title: SGI system-dependent makefile options
124
Author: Emilio Artacho (emilio.artacho@uam.es)
125
126
Description:
127
Some problems with the mathematical library of SGI were found by
128
Julian Gale for the diagonalization. Also, some compiler options
129
had to be changed for some SGI's OS flavors.
130
131
Files:
132
sgi.make : No libraries, uses general.f, and some flags changed
133
sgimath.make: The previous version, with old flags and the math library
134
========================================================================
135
Version: 0.10.30
136
Date: 1999/04/20 17:00:00
137
Title: Revision and actualization of examples
138
Author: Emilio Artacho (emilio.artacho@uam.es)
139
140
Description:
141
Siesta examples are now:
142
* H2O molecules as simplest, first contact. Plus ordern possibility.
143
(unchanged, only updated)
144
* Interstitial H in bulk Si, with a supercell of 64+1 atoms. SZ.
145
Relaxation (40 Mb and 20 cefeo minutes).
146
* bcc ferromagnetic bulk Fe, with GGA and partial core correction.
147
Band structure and magnetic moment.
148
Previous Si64 supercell example has been removed.
149
150
Files:
151
Examples/H2O : h2o.fdf Out/h2o.out, out.fdf, siesta.size
152
Fe : analogous
153
SiH : analogous plus sih.ANI (Xmol movie)
154
Vps : Fe.inp and Fe.vps added
155
Customary siesta.tex, version.h and CHANGES
156
========================================================================
157
Version: 0.10.29
158
Date: 1999/04/16 19:30:00
159
Title: sies2arc utility
160
Author: Julian Gale (j.gale@ic.ac.uk)
161
162
Description:
163
Utility for extracting the coordinates from a SIESTA output file and
164
converting them into an arc file Movie for Cerius2/InsightII.
165
166
Files:
167
Util/sies2arc/sies2arc.f main program
168
linepro.f parses input lines
169
wtof.f converts word to a floating point number
170
cell.f converts cell parameters to cell vectors
171
constants contains fundamental constants
172
========================================================================
173
Version: 0.10.29
174
Date: 1999/04/14 21:45:00
175
Title: Cosmetics in redata + printing Max constrained forces
176
Author: Emilio Artacho (emilio.artacho@uam.es)
177
178
Files:
179
siesta.f, redata.f, siesta.tex, version.h, CHANGES
180
========================================================================
181
Version: 0.10.29
182
Date: 1999/04/13 19:00:00
183
Title: Changes in scripts + manual
184
Author: Emilio Artacho (emilio.artacho@uam.es)
185
186
Description:
187
Hopefully last changes for 0.11:
188
- Scripts (msiesta etc) to avoid compilation of atom.f and related
189
everytime
190
- Manual: revision of explanations of scripts, and other details
191
- Options Ang and Bohr as synonims of NotScaledCartesianAng etc.
192
- Slight changes in siesta.f, outcoor.f, pulayx.f to avoid multiple
193
fdf reading.
194
195
Files:
196
msiesta, rsiesta, rrsiesta, qsiesta, qrrsiesta
197
siesta.f, outcoor.f, recoor.f, pulayx.f
198
siesta.tex, siesta.ind, CHANGES, version.h
199
========================================================================
200
Version: 0.10.28
201
Date: 1999/04/13 13:15:00
202
Title: Output: append in MD files + various in manual and siesta.f
203
Author: Emilio Artacho (emilio.artacho@uam.es)
204
205
Description:
206
- MD history files are now accumulative for different runs (so that
207
a restart of rrsiesta does not leaves us with a stupid face).
208
- If coordinates are not written to standard output, they are by
209
default accumulated in XMol format in file.ANI
210
- Output of max constrained force in standard output
211
- Manual describes it, plus inclusion of cond-mat ref ICSSS.
212
213
Files:
214
pixmol.f iomd.f : accumulative (incorporates winding to end with
215
routines windu and windf in iomd.f)
216
siesta.f : ANI default and writing constrained max force
217
siesta.tex siesta.ind : manual
218
CHANGES, version.h
219
========================================================================
220
Version: 0.10.28
221
Date: 1999/04/09 19:45:00
222
Title: Variable cell CG optimization
223
Author: Emilio Artacho (emilio.artacho@uam.es)
224
225
Description:
226
Variable cell CG optimization activated and described in the manual.
227
See MD.VariableCell. It allows external pressure and non-hydrostatic
228
stresses.
229
230
Files:
231
cgvc.f : activated variable cell (before was shortcut)
232
redata.f : changed some names and defaults.
233
siesta.tex, siesta.ind
234
Customary version.h, CHANGES
235
========================================================================
236
Version: 0.10.27
237
Date: 1999/04/08 15:40:00
238
Title: Minimal description of partial-core included in atom's User.Guide
239
Author: Emilio Artacho (emilio.artacho@uam.es)
240
241
Files:
242
Pseudo/atom/Docs/User.guide
243
========================================================================
244
Version: 0.10.27
245
Date: 1999/04/08 13:00:00
246
Title: EIG2DOS utility for DOS & acknowl in manual & coceri to Ang
247
Author: Emilio Artacho (emilio.artacho@uam.es)
248
249
Files:
250
Util/eig2dos.f
251
Docs/siesta.tex, siesta.ind
252
coceri.f : output for cerius has now lattice parameters in Ang.
253
Customary version.h, CHANGES
254
========================================================================
255
Version: 0.10.27
256
Date: 1999/03/11 20:30:00
257
Title: Capability for charged systems, and minor corrections
258
Author: P. Ordejon (ordejon@condmat01.geol.uniovi.es)
259
260
Description:
261
The capability to deal with charged systems is implemented.
262
For atoms and molecules, the energy is corrected with
263
a standard Madeliung term, for faster convergence vs cell size.
264
265
Also, some minor changes in some routines have been made,
266
to avoid compilation warning due to non-initialized or
267
not used variables.
268
269
Files:
270
Src/Makefile
271
Src/atomlwf.f Corrections to avoid compilation warnings
272
Src/bands.f Corrections to avoid compilation warnings
273
Src/chempot.f Corrections to avoid compilation warnings
274
Src/madelung.f New file. Calculates Madelung correction
275
Src/mulliken.f Corrections to avoid compilation warnings
276
Src/ordern.f Corrections to avoid compilation warnings
277
Src/propor.f Corrections to avoid compilation warnings
278
Src/siesta.f Changes to allow for charged systems
279
Src/redata.f Introduce new variable (NetCharge) for charged systems
280
Src/typecell.f New file. Identifies SC, FCC and BCC cells
281
Src/version.h
282
Src/Sys/cdiag_general.f
283
Corrections to avoid compilation warnings
284
Src/Sys/rdiag_general.f
285
Corrections to avoid compilation warnings
286
Docs/CHANGES This file
287
Docs/siesta.ind Index for 0.10.27 version
288
Docs/siesta.tex Manual for 0.10.27 version
289
========================================================================
290
Version: 0.10.26
291
Date: 1999/03/05 14:30:00
292
Title: Description of output files of atomic program in User.Guide
293
Author: Emilio Artacho (emilio.artacho@uam.es)
294
295
Description:
296
The contents of the different files generated by Alberto's atomic
297
program are described in his User.Guide file.
298
299
Flies:
300
Pseudo/atom/Docs/User.Guide
301
========================================================================
302
Version: 0.10.26
303
Date: 1999/03/04 17:20:00
304
Title: Re-introduced arguments listC and endC in rhoofd and vmat
305
Author: Jose M. Soler (jose.soler@uam.es)
306
307
Description:
308
Although unused in the present version, arguments listC and endC
309
are used in a special version of J.Junquera to save memory with
310
k-sampling. Also changed the dimensions of some arrays to avoid
311
compilation warnings.
312
313
Files:
314
dhscf.f : Calls to rhoofd and vmat
315
minvec.f : New array iaux
316
neighb.f : Dimension of iamove
317
ranger.f : Dimension of iamove
318
rhoofd.f : Restored arguments listC, endC
319
vmat.f : Restored arguments listC, endC
320
xc.f : Dimensions of ds and vxunif in pbxc
321
========================================================================
322
Version: 0.10.26
323
Date: 1999/03/02 01:31:00 (local time at Oviedo)
324
Title: Change definition of variables in ordern.f
325
Author: Pablo Ordejon (ordejon@condmat01.geol.uniovi.es)
326
327
Description:
328
Variables g and hg, which were defined as real*8 in ordern.f,
329
are changed to real*4, to concord with their definition
330
in cgwf.f (which is called by ordern.f).
331
This change does not affect the results, but saves a
332
little bit of memory.
333
334
Files:
335
Src/ordern.f: change definition of variables g and hg to real*4
336
Src/version.h: version 0.10.26
337
Docs/CHANGES: describe changes.
338
========================================================================
339
Version: 0.10.26
340
Date: 1999/02/28 20:15:00 (local time at Oviedo)
341
Title: Package VIBRA to compute phonons.
342
Author: Pablo Ordejon (ordejon@condmat01.geol.uniovi.es)
343
344
Description:
345
Package VIBRA to compute phonon frequencies and
346
normal modes has been incorporated into the SIESTA
347
distribution. Changes in Siesta to compute the
348
force constant matrix (used by VIBRA) have also
349
been introduced, as a new MD option (to displace
350
atoms one by one and compute the force constants)
351
352
Files:
353
Util/Vibra: New directory, with VIBRA sources, docs and examples
354
Util/README: List new packages
355
Src/siesta.f: Modified to compute the force constant matrix
356
Src/ofc.f: New file. Writes the force constant matrix to a file
357
Src/redata.f: Modified to read new dynamics variables
358
Src/Makefile: Modified to include ofc.f
359
Src/version.h: Tag version 0.10.26
360
Docs/siesta.tex: Description of new variables
361
Docs/siesta.ind: Update of index
362
Docs/CHANGES: Describe changes
363
========================================================================
364
Version: 0.10.25
365
Date: 1999/02/27 14:30:00 (local time at Oviedo)
366
Title: Incorporate O(N) automatic calculation of Chemical Potential
367
and correct bug in former siesta.f commit.
368
Author: Pablo Ordejon (ordejon@condmat01.geol.uniovi.es)
369
370
Description:
371
The automatic estimate of the Chemical Potential, in Order-N
372
operation, is now incorporated in the Order-N routines.
373
The estimate is done by the projection method of Goedecker,
374
(PRB 51, 9455 (1995)), modified for non-orthogonal basis like
375
proposed by Stephan et al. (PRB 57, 6391 (1998), PRB 58, 13472
376
(1998)).
377
Also, a small bug in the last siesta.f version was
378
fixed (ns elliminated from call to ordern.f).
379
380
Files:
381
chempot.f: New file
382
ordern.f: Modified to call chempot.f
383
redata.f: Modified to read Chemical Potential related information
384
siesta.f: Modified to include calculation of Chemical Potential,
385
and small bug fixed (ellimination of ns from call to
386
ordern)
387
version.h: Tag version 0.10.25
388
Include/ordern.h: Modified to include maxnh in the parameters list.
389
Docs/siesta.tex Description of new variables
390
Docs/siesta.ind Update of index
391
Docs/CHANGES Describe changes
392
========================================================================
393
Version: 0.10.24
394
Date: 1999/02/26 15:45:00 MET
395
Title: Various structural and cosmetic changes
396
Author: Alberto Garcia <wdpgaara@lg.ehu.es>
397
398
Description:
399
400
Structural changes:
401
402
* .h files now reside in Src/Include, and need to be copied to the Src
403
directory before the first compilation. (Manual updated)
404
405
* System-dependent code now resides completely in Sys. Some files
406
(e.g., cdiag_general.f, rdiag_general.f, poison_general.f) have been
407
created from their counterparts in Src, and the latter removed. File
408
inclusion in architecture-dependent files is now kept to just one
409
level.
410
411
* Removed Sys/osf.f. Its functionality was identical to bsd.f
412
* Added g77.make and modified freebsd.make in Sys.
413
414
* Makefile updated to include support for plusFORT-style checks and
415
to remove an spurious mention to cdiag.
416
417
Code changes:
418
419
* Array config in atm_pot dimensioned to (0:4) instead of (0:3)
420
* Some variables should be arrays in ggaxc and pbexc (fixed)
421
422
* (Daniel Sanchez-Portal) Various fixes in atomic routines.
423
424
* Gave explicit lenghts to "x" output descriptors and
425
Hollerith variables.
426
427
* Removal of unused variables (too many files to list).
428
429
* Removal of unused arguments:
430
431
Pulayx : listd
432
Rhoofd : listc, endc
433
Vmat : listc, endc
434
Polarization: b
435
Initguess, cspa: ns
436
437
* Expansion of TABs in some files (tabs could cause problems with
438
some compilers).
439
========================================================================
440
Version: 0.10.23
441
Date: 1999/02/25 23:45:00
442
Title: Bug corrected in plcharge.f and DENCHAR
443
Author: Daniel Sanchez-Portal (daniel@roma.physics.uiuc.edu)
444
445
Description:
446
Program DENCHAR used an obsolote version of the atomic
447
subroutines. In fact, the version used was obsolete even
448
the first time that the program was added to the SIESTA
449
program. I doubt that the program had ever properly run,
450
due to this mismatch in versions.
451
By passing I added a couple of format statements in some
452
write sentences in the routines grid2d.f and rhoofr.f
453
454
Files:
455
plcharge.f (in SIESTA)
456
redata.f, phiatm.f, rhoofr.f (in DENCHAR).
457
grid2d.f (in Contour)
458
========================================================================
459
Version: 0.10.23
460
Date: 1999/02/24 24:00:00
461
Title: Bug corrected in atom_subs.f
462
Author: Daniel Sanchez-Portal (daniel@roma.physics.uiuc.edu)
463
464
Description:
465
Bug corrected in atom_subs.f. In the previous versions
466
the variable norb in the routine atm_pop was not initialized.
467
Dimesions for the arrays in subroutines polarization and rc_vs_e
468
are now provided by the file atom.h
469
Minor semi-cosmetic changes in atom_subs.f atom.f and atom_functions.f
470
471
Files:
472
atom_subs.f, atom.f, atom_functions.f
473
========================================================================
474
Version: 0.10.23
475
Date: 1999/02/21 22:05:00
476
Title: Conjugate gradient continuation file and flag
477
Author: Emilio Artacho (emilio.artacho@uam.es)
478
479
Description:
480
The conjugate gradient relaxation is no longer controlled by siesta
481
but by cgvc. It stores auxiliary CG arrays in file belovedsystem.CG .
482
Restarting with MD.UseSaveCG and MD.UseSaveXV and the .CG and .XV
483
files from a previously interrupted CG relaxation, allows a smooth
484
continuation of it. An irrelevant bug has been corrected.
485
It is prepared for variable cell relaxation. In fact the code is
486
there, ready, just called by MD.VariableCell true, but I am not still
487
sure whether there is a bug in it, and I have disabled it
488
provisionally.
489
490
Files:
491
cgvc.f, iocg.f : new
492
siesta.f, redata.f, Makefile
493
siesta.tex, siesta.ind, version.h, CHANGES
494
========================================================================
495
Version: 0.10.23
496
Date: 1999/02/21 18:15:00
497
Title: Introduction of k-sampling artillery into MD for variable cell
498
Author: Emilio Artacho (emilio.artacho@uam.es)
499
500
Description:
501
the calls within siesta prior to the MD cycle, related to k-sampling
502
(kgrid, superc, etc) havev been introduced within for variabel cell
503
MD, in which such things have to be recalculated.
504
505
Files:
506
siesta.f, iomd.f
507
CHANGES, siesta.tex version.h
508
=======================================================================
509
Version: 0.10.22
510
Date: 1999/02/21 17:15:00
511
Title: Description in the manual of previous changes; ibmesslp3.make;
512
Author: Emilio Artacho (emilio.artacho@uam.es)
513
514
Description:
515
Actualization of siesta.tex with the new output features.
516
New Sys file; ibmesslp3, adapted to the Power3 processor at Lyon
517
518
Files;
519
siesta.tex, siesta.ind
520
CHANGES, version.h
521
Sys/ibmesslp3.make
522
========================================================================
523
Version: 0.10.22
524
Date: 1999/02/21 1:15:00
525
Title: Substantial output change; Gnubands utility;
526
Author: Emilio Artacho (emilio.artacho@uam.es)
527
528
Description:
529
Output has been made flexibler by the addition of several flags
530
for optional printing of some (typically long) pieces: forces,
531
k-points, bands, eigenvalues, coordinates etc, can now be switched
532
on and off independently.
533
The default is now NOT to print most of those. A general FDF flag
534
"LongOutput" has been devised for turning on the printing of most of
535
them at once. Some cosmetics has been added to the output.
536
The initial atomic coordinates are now written after ioxv. Before
537
the fdf coordinates were always written, independent of whether the
538
XV file was read or not.
539
Several new files are now generated, in some cases only if the
540
information does not go to standard output. Others keep the history
541
of MD simulations (one of them for Xmol animation).
542
543
Utility program GNUBANDS reads from standard input the .bands
544
file grnerated by SIESTA and writes in standard output in a format
545
directly readablo by Gnuplot.
546
547
Files:
548
Makefile, siesta.f, redata.f, outcoor.f, recoor.f : modified
549
atom.f, atom_subs.f, bands.f, superx.f : cosmetics
550
iokp.f, iomd.f, iofa.f, ioeig.f, pixmol.f : new
551
Util/gnubands.f : new
552
version.h, CHANGES
553
siesta.tex, siesta.ind
554
========================================================================
555
Version: 0.10.22
556
Date: 1999/02/21 1:15:00
557
Title: BUG FIXED in atomlwf.f
558
Author: Pablo Ordejon (ordejon@condmat01.geol.uniovi.es)
559
560
Description:
561
Program would crash on IBMs when dimensioning ordern subroutines.
562
Alphas would behave strangely (ask for more dimensions after having
563
been dimensioned) but not crash.
564
565
Files:
566
atomlwf.f
567
========================================================================
568
Version: 0.10.21
569
Date: 1999/02/20 15:20:00
570
Title: Modifications mixing algorithms
571
Author: Pablo Ordejon (ordejon@condmat01.geol.uniovi.es)
572
573
Description:
574
Fixed errors of version 0.10.21.
575
Changed output of si64 example.
576
577
Files:
578
Src/Makefile
579
Src/pulayx.f
580
Examples/Si64/Out/si64.out
581
Examples/Si64/Out/out.fdf
582
Examples/Si64/Out/siesta.size
583
========================================================================
584
Version: 0.10.21
585
Date: 1999/02/20 14:45:00
586
Title: Modifications mixing algorithms
587
Author: Pablo Ordejon (ordejon@condmat01.geol.uniovi.es)
588
589
Description:
590
The Pulay mixing algorithms have been modified and improved,
591
and some new imput variables related to the mixing have been introduced.
592
The Pulay mixing is now done mixing parts of both the input and
593
output matrices of former steps (whereas in the previous versions
594
only input matrices were used). This allows to perform the
595
Pulay mixing on EVERY SCF cycle. The algorithm and use is described
596
in the user guide siesta.tex.
597
New input variables are defined, to:
598
1) Skip the Pulay mixing once in a while, and use linear mixing with
599
a different alpha (suggested by G. Fabricius). New variables:
600
DM.NumberKick, DM.KickMixingWeight
601
2) Define whether mixing is done in first SCF iteration (usually it
602
should not be done, but can be useful for SCF restarts).
603
New variable: DM.MixSCF1
604
Also, the mixing.f routine for linear mixing has been elliminated.
605
Now, linear mixing is also done by pulayx.f
606
607
Files:
608
Src/siesta.f: Modifications for new variables, ellimination of
609
mixing.f and new behavior of pulayx.f
610
Src/redata.f: New mixing variables
611
Src/pulay.f: New algorithm for mixing
612
Src/mixing.f: SUPPRESSED
613
Src/version.h: new version
614
Docs/siesta.tex: new variables explained
615
Docs/siesta.ind: new version
616
========================================================================
617
Version: 0.10.20
618
Date: 1999/02/19 20:15:00
619
Title: New version of DENCHAR (0.1.1)
620
Author: Javier Junquera (junquera@condmat01.geol.uniovi.es)
621
622
Description:
623
Changes to the input of charge, suggested by E. Artacho.
624
The names of the variables have been changed: all variable
625
names are added a '2D.' in the beginning of the variable name
626
(in order to distinguish variables proper of DENCHAR in fdf
627
input files) and some names have been reduced.
628
Also, the fdf input file is now dumped at the beginning
629
of the output.
630
Also, version number has been added, and will be maintained
631
and upgraded in future versions.
632
633
Files:
634
Util/Denchar/Src: Makefile: New file (dropped somehow in past version)
635
denchar.f: Small input changes
636
iodm.f: Small output changes
637
readpla.f: Small input changes
638
rhoofr.f: Small input and output changes
639
wrout.f: New file
640
Util/Denchar/Examples: AtomicIndex.fdf: Removed
641
AtomicIndices.fdf: New (old AtomicIndex.fdf, modified
642
for now input variables)
643
ThreePoints.fdf: modified for now input variables
644
TwoLines.fdf: modified for now input variables
645
NormalVector.fdf: modified for now input variables
646
Util/Denchar/Docs: denchar.tex: New version manual.
647
========================================================================
648
Version: 0.10.20
649
Date: 1999/02/18 14:15:00
650
Title: Scalar rhoofd, vmat, triangular but not inverted
651
Author: Jose M. Soler (jose.soler@uam.es)
652
653
Description:
654
After some checks on ibms, decs, and sgi, there was an important
655
variability on architecture for the inverted loops in rhoofd and vmat.
656
This version recovers old structure (suited for scalar) but
657
incorporates triangularizations that increase spped in a factor of 2
658
compared with the old version.
659
660
Files:
661
rhoofd.f, vmat.f
662
version.h, siesta.tex, CHANGES
663
========================================================================
664
Version: 0.10.19
665
Date: 1999/02/16 14:30:00
666
Title: Structure for vmat more efficient on some platforms
667
Author: Julian D. Gale (j.gale@ic.ac.uk)
668
669
Description:
670
Analogous (to some extent) to rhoofd
671
672
Files:
673
vmat.f
674
version.h, siesta.tex, CHANGES
675
========================================================================
676
Version: 0.10.19
677
Date: 1999/02/4 12:45:00
678
Title: Structure for rhoofd more efficient on some platforms
679
Author: Julian D. Gale (j.gale@ic.ac.uk)
680
681
Description:
682
*Triangular sum instead of whole square-matrix sum: it doubles speed
683
*Inverted order in do-loops, for a better parallelisation
684
685
Files:
686
rhoofd.f
687
version.h, siesta.tex, CHANGES
688
========================================================================
689
Version: 0.10.18
690
Date: 1999/01/31 19:15:00
691
Title: Bug fixed in atom + saving mixed DM + correcting spellings
692
Author: Emilio Artacho (emilio.artacho@uam.es)
693
694
Description:
695
*DM is now saved after mixing and mixing is done even in last iteration!
696
Useful for O(N) scf step by step, and for achieving convergence with
697
small mixings in different steps.
698
*BUG FIXED: basis type = user had a wrong output format.
699
*Misspellings corrected
700
701
Files:
702
siesta.f, denmat.f: mixing and DM saving
703
atom_subs.f: bug fix
704
several for misspellings
705
version.h, CHANGES
706
========================================================================
707
Version: 0.10.18
708
Date: 1999/01/31 11:45:00
709
Title: RCS Id label inclusion in every file of Src/ and Docs/ (fdf excl.)
710
Author: Emilio Artacho (emilio.artacho@uam.es)
711
712
Description:
713
A first line in every SIESTA file (in the Src and Docs directories)
714
has been added with the RCS Id information which tells the version
715
number of each file for developer and user information.
716
Note: It originally stores emilio in that line since I made the commit,
717
but it does not mean anything on authorship nor responsilbility on the
718
particular files. It will be changing to more adequate names with
719
future changes.
720
721
Files:
722
Src/ (incl. Include/ and Sys/, but not fdf/)
723
Docs/
724
========================================================================
725
Version: 0.10.18
726
Date: 1999/01/19 10:00:00
727
Title: IBM-ESSL version of rdiag (continued)
728
Author: Jose M. Soler (jose.soler@uam.es)
729
730
Description:
731
include 'eispack.f', previously in cdiag.f has been moved also to
732
bsd.f, cray.f, general.f, ibm.f, and osf.f.
733
734
Files:
735
Sys/bsd.f : Added include '../eispack.f'
736
Sys/cray.f : Added include '../eispack.f'
737
Sys/general.f : Added include '../eispack.f'
738
Sys/ibm.f : Added include '../eispack.f'
739
Sys/osf.f : Added include '../eispack.f'
740
========================================================================
741
Version: 0.10.18
742
Date: 1999/01/18 18:30:00
743
Title: IBM-ESSL version of rdiag
744
Author: Jose M. Soler (jose.soler@uam.es)
745
746
Description:
747
A new version of rdiag, written by Jorge Kohanoff, which calls the
748
IBM-ESSL library routine DSYGV, was added. Additionally, the line
749
include 'eispack.f' in cdiag.f has been moved to ibmessl.f, which
750
is the file actually compiled.
751
752
Files:
753
Sys/ibmessl.f : Added new version of rdiag
754
Added include '../eispack.f'
755
cdiag.f : Removed include 'eispack.f'
756
========================================================================
757
Version: 0.10.17
758
Date: 1998/12/10 23:00:00
759
Title: Several fixes to dynamics subroutines.
760
Author: Pablo Ordejon (ordejon@condmat01.geol.uniovi.es)
761
762
Description:
763
This version patches several problems detected in the molecular
764
dynamics routines:
765
1) problems with natoms=1
766
2) output of cell velocities for several variable cell shape
767
dynamics options
768
3) error of reading of MD.BulkModulus variable (units included
769
in the reading)
770
Also, problems with DENCHAR program by J.Junquera are fixed
771
Files:
772
Src/siesta.f : Calls to dynamics rutines: print out pressure.
773
Src/redata.f : Correct reading of MD.BulkModulus
774
Src/dynamics.f : Correct bug for natoms=1
775
Util/Denchar/Src/denchar.f : fdf_init declared as external
776
Util/Denchar/Src/colinear.f : Bug fixed
777
========================================================================
778
Version: 0.10.16
779
Date: 1998/12/02 16:00:00
780
Title: New utility DENCHAR for 2D charge density plotting
781
(Alternative to Contour by E. Artacho)
782
Author: Javier Junquera (junquera@condmat01.geol.uniovi.es)
783
784
Description:
785
Utility to read the density matrix and other information generated by
786
SIESTA and generate 2D grids in arbitrary planes for 2D contour drawing.
787
The SIESTA package has been modified to dump the necessary information
788
to new output files. This package is an alternative to the program
789
Coutour (By E. Artacho).
790
DENCHAR allows to plot the charge in an arbitrary plane using
791
a grid of arbitrary fineness (independent of the grid used in SIESTA).
792
The total charge density, the spin components, the magnetization
793
(difference of charges of spin up and down) and the difference between
794
the selfconsistent charge and the sum of atomic densities can be plotted.
795
DENCHAR uses FDF to read the data of the plane in which the contours
796
are plotted, and some other information (like names of the density
797
matrix and other output files from SIESTA). A manual is provided,
798
as well as a directory with examples.
799
DENCHAR contains the FDF package from A. Garcia and J. Soler,
800
and many routines from SIESTA.
801
802
Files:
803
Util/Denchar/Docs/denchar.tex : NEW. user guide
804
805
Util/Denchar/Examples/AtomicIndex.fdf |
806
Util/Denchar/Examples/NormalVector.fdf |
807
Util/Denchar/Examples/TwoLines.fdf |
808
Util/Denchar/Examples/ThreePoints.fdf | : NEW. example input files
809
810
Util/Denchar/Src/Makefile |
811
Util/Denchar/Src/chkdim.f |
812
Util/Denchar/Src/colinear.f |
813
Util/Denchar/Src/denchar.f |
814
Util/Denchar/Src/dmna.f |
815
Util/Denchar/Src/dot.f |
816
Util/Denchar/Src/fdf.f |
817
Util/Denchar/Src/fdf.h |
818
Util/Denchar/Src/fdfdefs.h |
819
Util/Denchar/Src/io.f |
820
Util/Denchar/Src/iodm.f |
821
Util/Denchar/Src/length.f |
822
Util/Denchar/Src/matvect.f |
823
Util/Denchar/Src/neighb.f |
824
Util/Denchar/Src/paste.f |
825
Util/Denchar/Src/phiatm.f |
826
Util/Denchar/Src/planed.f |
827
Util/Denchar/Src/prmem.f |
828
Util/Denchar/Src/ranger.f |
829
Util/Denchar/Src/readpla.f |
830
Util/Denchar/Src/redata.f |
831
Util/Denchar/Src/rhoofr.f |
832
Util/Denchar/Src/rlylm.f |
833
Util/Denchar/Src/splint.f |
834
Util/Denchar/Src/volcel.f | : NEW. code sources and makefiles
835
========================================================================
836
Version: 0.10.15
837
Date: 1998/12/01 15:30:00
838
Title: Three bug corrections related with k-sampling
839
Author: Jose M. Soler (jose.soler@uam.es)
840
841
Description:
842
If bands were asked without k-sampling for energy, a conflict occurred
843
between routines diagon and bands, which share common blocks. Argument
844
gamma has been added to diagon, in order to ensure that it uses complex
845
diagonalization (even only for gamma) when the bands routine is used.
846
Also, an incorrect call to redcel in bands produced a core dump when
847
using the option BandLinesScale=ReciprocalLatticeVectors.
848
Finally, a bug in dhscf has been corrected, which produced an incorrect
849
value of the dipole moment when k-sampling was used.
850
Files:
851
bands.f : Corrected call to redcell
852
dhscf.f : Corrected calculation of x0 before calling dipole
853
diagon.f : Added argument gamma
854
siesta.f : Call to diagon
855
========================================================================
856
Version: 0.10.14
857
Date: 1998/11/23 17:30:00
858
Title: Placing imported routines in separated files
859
Author: Jose M. Soler (jose.soler@uam.es)
860
861
Description:
862
Routines not written by us, which were scattered across many files,
863
have been placed in separated files, for copyright reasons.
864
Apropriate acknowledgements have been added in the manual.
865
Files:
866
arw.f : NEW. Contains routines bcorgn, bcrmax, cnfig, egofb,
867
lmxofz, numin, numout, nrmlzg, polint, qvlofz,
868
vhrtre, yofe, previously in atom_subs.f:
869
atom_subs.f: Routines bcorgn, bcrmax, cnfig, egofb, lmxofz,
870
numin, numout, nrmlzg, polint, qvlofz,
871
vhrtre, yofe, moved to arw.f
872
Routines ratint, spline, splint moved to recipes.f
873
Routines paste, pasteb moved to paste.f
874
cft.f : NEW. Contains routine cft, previously in poison.f
875
cdiag.f : Routines eisch1, tql2c, htribk moved to eispack.f
876
eispack.f : NEW. Contains eisch1, tql2c, htribk, previosly in cdiag.f
877
four1.f : SUPRESSED. Routine four1 now in recipes.f
878
ordix.f : SUPRESSED. Routine ordix now in recipes.f
879
paste.f : NEW. Contains routines paste, pasteb, previously in
880
atom_subs.f
881
poison.f : Routine cft moved to file cft.f
882
recipes.f : NEW. Contains routines four1, ordix, ratint, splin,
883
spline, splint, splinu, previously in other files.
884
splin.f : SUPRESSED. Routines splin, splinu now in recipes.f
885
Makefile : Adapted to the changes above
886
Docs/siesta.tex : New section of acknowledgements, plus some update
887
of the Projected Changes and Additions section
888
========================================================================
889
Version: 0.10.14
890
Date: 1998/11/17 21:15:00
891
Title: New utility: 2D contour plotting
892
Author: Emilio Artacho (emilio.artacho@uam.es)
893
894
Description:
895
Utility to read 3D-grid functions information generated by SIESTA
896
(.RHO, .DRHO, etc.) and generate 2D grids in arbitrary planes for
897
2D contour drawing. It does not affect the rest of the SIESTA pack.
898
899
Files:
900
Util/Contour/grid2d.f : the program
901
Util/Contour/raw.in, noraw.in : input examples
902
Util/Contour/gnux11, gnups : gnuplot use examples
903
Util/Contour/README : short explanation
904
========================================================================
905
Version: 0.10.14
906
Date: 1998/10/23 21:00:00
907
Title: Alphabetic index at the end of the manual (please check and keep)
908
Author: Emilio Artacho (emilio.artacho@uam.es)
909
910
Description:
911
An alphabetic index is added at the end of the manual. It is made by
912
introducing \index{whatever} commands in the siesta.tex file,
913
running 'latex siesta', then 'makeindex siesta', and then 'latex
914
siesta' again.
915
Files:
916
siesta.tex
917
siesta.ind (index generated by makeindex)
918
========================================================================
919
Version: 0.10.14
920
Date: 1998/10/23 18:30:00
921
Title: Bug corrections, mainly with k-sampling
922
Author: Jose M. Soler (jose.soler@uam.es)
923
924
Description:
925
Parameters maxna and maxno were reduced to their minimun acceptable
926
values (without margin for atom movements) when other parameters
927
were changed, increasing the number of recompilations.
928
Array conect in hsparse was incorrectly initialized with k-sampling.
929
Array listno in listsc was written out-of-bounds when its dimension
930
was too small.
931
Files:
932
siesta.f : avoid reducing maxna and maxno
933
hsparse.f : corrected initialization of array conect
934
listsc.f : conditional writting of listno
935
========================================================================
936
Version: 0.10.13
937
Date: 1998/10/18 14:00:00
938
Title: Plotting DeltaRho (Rho-Rho_atoms), msiesta, and manual revision *.h
939
Author: Emilio Artacho (emilio.artacho@uam.es)
940
941
Description:
942
New SaveDeltaRho FDF option to save the electronic density minus the
943
sum of the atomic densities. File SystemLabel.DRHO
944
Files:
945
dhscf.f: Does the icalculating and calling to iorho (who writes).
946
New argument at interface: fildrh, name of file to write.
947
siesta.f: Adapt to new dhscf.f interface and generate new name.
948
grdsam.f: Adapt to new dhscf.f interface.
949
Util/msiesta: If init, cp *.h to working directory
950
siesta.tex: Documented + redocumenting .h files and generation.
951
version.h and CHANGES
952
========================================================================
953
Version: 0.10.12
954
Date: 1998/10/14 21:00:00
955
Title: One more optional input in block PAO.Basis
956
Author: Daniel Sanchez-Portal (daniel@polar.fmc.uam.es)
957
958
Description:
959
-Now variable PAO.BasisType can assume different values for
960
different species. New optional input in data block PAO.Basis
961
Files:
962
atom.f :
963
atom_subs.f :
964
redbasis_subs.f:
965
redbasis.f :
966
initatom.f :
967
version.h : Changed the date but not the number of last version,
968
which is still 0.10.12
969
Docs/siesta.tex : Added description of the new parameter
970
========================================================================
971
Version: 0.10.12
972
Date: 1998/10/13 17:00:00
973
Title: BUG FIX in siesta, atom_subs and redbasis_subs
974
Author: Daniel Sanchez-Portal (daniel@polar.fmc.uam.es)
975
976
Description:
977
-New version of subroutine mulliken did not work properly because
978
new arguments were not included in its call in main program
979
-Corrected some bugs (lack of initialization for some variables)
980
in some subroutines from atom_subs.f, redbasis_subs.f (detected
981
while runing in a Linux machine).
982
-Corrected length of common blocks in atom_subs.f to avoid
983
errors in some compilers (detected while compiling in a Linux
984
machine).
985
986
Files:
987
siesta.f : Corrected call of subroutine mulliken
988
atom_subs.f : Bug fix
989
redbasis_subs.f: Bug fix
990
version.h : Changed the date but not the number of last version,
991
which is still 0.10.12
992
Examples/H2O/Out : Updated outputs
993
Examples/H2O/OrderN/Out : Updated outputs
994
Examples/Si64/Out : Updated outputs
995
Docs/siesta.tex : Added description of the data block PAO.BasisSizes
996
========================================================================
997
Version: 0.10.12
998
Date: 1998/10/10 20:00:00
999
Title: BUG FIX in outcoor + New flag in outcoor + Cosmetics
1000
Author: Emilio Artacho (emilio.artacho@uam.es)
1001
1002
Description:
1003
- outcoor would generate wrong fractional coordinates because of a
1004
matrix transposition (fixed).
1005
- New 'WriteCoorStepNot' for not writing coordinates at each time step
1006
- Cosmetics for output in various files.
1007
- Output formats in new atom-related: it should be '1x' instead of 'x'
1008
1009
Files:
1010
outcoor.f : bug + flag
1011
mulliken.f : formats to 1x
1012
matel.f : cosmetics (Estee Lauder)
1013
redata.f : "
1014
atom.f : "
1015
atom_subs.f : "
1016
siesta.tex : new flag + some small changes
1017
version.h
1018
========================================================================
1019
Version: 0.10.11
1020
Date: 1998/10/9 19:00:00
1021
Title: New implementation of the subroutine atom, and more flexible input
1022
for the basis set
1023
Author: Daniel Sanchez-Portal(daniel@polar.fmc.uam.es)
1024
1025
Description:
1026
General restructuring of atom subroutine(s), cutting it to pieces,
1027
redefining functions for interface with SIESTA, and redefining the
1028
input for the basis, being now much more flexible.
1029
1030
Semicore states (in a simple version) can be now introduced.
1031
1032
A BUG was FIXED for perturbative polarization orbitals.
1033
1034
Files:
1035
1036
atom.f:
1037
Strongly modified. The routine has been completely restructured. Different
1038
calculations (local pseudopot., basis set, neutral-potential, etc...) are now
1039
performed by different routines which are called by the 'main' routine atom.
1040
These new routines are included in the file atom_subs.f.
1041
Semicore states can be automatically included, though in a quite naive way.
1042
atom_functions.f:
1043
NEW. Include all the 'atom dependent' functions. Most of the old ones
1044
(phiatm, rcut, ...) have been modified, and new functions have been coded.
1045
atom.h:
1046
Type declaration for the parameters included in the file. Parameter
1047
ntbmax increased to 500.
1048
atomlwf.f:
1049
subroutine atomlwf: lmax, lmaxs and nzls erased from the input
1050
subroutine initguess: lmax, lmaxs and nzls erased from the input, information
1051
now provided by functions lomaxfis and nztfl
1052
atom_subs.f:
1053
32 new subrotuines have been added. Fixed a BUG in the interpolation of
1054
polarization orbitals. As a consecuence, the contribution to the forces
1055
coming from this orbitals, in spite of being consitent with energy, show
1056
an oscillatory behaviour which could worse the convergence with the grid
1057
spacing.
1058
The effect could be more important only for H, or other elements having
1059
'p' polarization orbitals.
1060
chcore.f:
1061
Deleted (now included in atom_functions.f)
1062
dnaefs.f:
1063
Argument izs removed, information now provided by izofis function
1064
epskb.f :
1065
Deleted (now included in atom_functions.f)
1066
initatom.f:
1067
Several arguments have been removed from the call to this routine.
1068
Included a call to subroutine redbasis (before calling subroutine atom).
1069
Checks for several dimensions have been deleted.
1070
Makefile:
1071
Added files: atom_functions.f, redbasis.f redbasis_subs.f
1072
Deleted files: chcore.f epskb.f phiatm.f psover.f rcore.f rcut.f uion.f
1073
All the deteled routines, together with other 'atom depedent' functions,
1074
now included in the file atom_functions.f
1075
File initatom.f now depends on dimensions in atom.h
1076
matel.f :
1077
Deleted arguments lmaxs, lmxkbs, maxls and nzls in subroutine matel0.
1078
The information is now provided by functions lomaxfis, lmxkbfis and nztfl.
1079
mulliken.f :
1080
Added arguments isa, iphorb and iaorb. Changes in the ouput
1081
format for the population analisys: Now a label with the
1082
symmetry of each orbital is also printed.
1083
naefs.f:
1084
Argument izs removed, information now provided by izofis function
1085
ordern.f:
1086
lmax, lmaxs and nzls erased from the input
1087
outcoor.f:
1088
Argument atm_label removed, information now provided by
1089
phiatm.f :
1090
Deleted (now included in atom_functions.f)
1091
rcore.f :
1092
Deleted (now included in atom_functions.f)
1093
rcut.f :
1094
Deleted (now included in atom_functions.f)
1095
redata.f :
1096
Several arguments have been removed from the call to this routine.
1097
All the information about atomic orbitals, pseudopotentials and atomic
1098
masses is now read by subroutine redbasis called by subroutine initatom.
1099
Default masses for floating Bessel functions set to 1.0d30 a.u.
1100
Dynamics type is always set to 'cg' if the system contains just one atom.
1101
redbasis.f:
1102
NEW. Reads the information about atomic orbitals, pseudopotentials and atomic
1103
masses. Called by subroutine initatom.
1104
redbasis_subs.f:
1105
NEW. This file include nine routines used by redbasis to read the input (fdf)
1106
file in several possible formats.
1107
siesta.f :
1108
Several arrays containing information about the chemical
1109
species and the basis set have been removed. Calls
1110
of routines redata, initatom, matel0,naefs, dnaefs, ordern,
1111
and outcoor have also been modified.
1112
Include/atom.h:
1113
Type declaration for the parameters included in the file. Parameter
1114
ntbmax increased to 500.
1115
Include/siesta.h :
1116
Parameters maxl, maxos, maxs, maxzet have been suppressed.
1117
Examples/H2O/Out : Updated outputs
1118
Examples/H2O/OrderN/Out : Updated outputs
1119
Examples/Si64/Out : Updated outputs
1120
Docs/siesta.tex : Updated basis set description
1121
========================================================================
1122
Version: 0.10.10
1123
Date: 1998/08/28 19:00:00
1124
Title: Efficient k-sampling implementation
1125
Author: Jose M. Soler (jose.soler@uam.es)
1126
1127
Description:
1128
The need to use very large supercells, in order to do k-sampling,
1129
has been eliminated, making k-sampling efficient. Other canges are:
1130
- BUG corrected in dhscf => now finds more adjusted cutoffs.
1131
- Now k-sampling and bands are compatible with non-collinear spin
1132
- Suppressed automatic k-sampling when using SuperCell
1133
- Auxiliary arrays now shared by diagon and bands
1134
- Optimized matrix multiplication algorithm in diagon
1135
- Added LAPACK complex diagonalization routine for osfdxml systems
1136
- neighb initialized before each use
1137
- Suppressed writting the density matrix in denmat
1138
- Avoid decreasing array dimensions in ranger
1139
- Array xijo now dimensioned only when necessary
1140
1141
Files:
1142
Makefile : Added routines diagg, diagk, diag2g, diag2k, digcel,
1143
redcel, superc, and superx
1144
Suppressed routine diagnc
1145
atomlwf.f : Initialization of neighb done always
1146
bands.f : Calls diagk and diag2k
1147
Auxiliary space shared with diagon trough common block
1148
denmat.f : Suppressed writting the density matrix
1149
dfscf.f : Added argument indxuo to add forces to atom in unit cell
1150
dhscf.f : Calculate things only in the unit cell (many changes)
1151
Corrected a BUG to find the mesh cutoff for nonothorhombic cells
1152
dynamics.f: Corrected the name of the routines in error message
1153
diagnc.f : SUPRESSED (now diag2g)
1154
diagg.f : NEW. Diagonalization for gamma only
1155
diagk.f : NEW. Diagonalization with k sampling
1156
Optimized matrix multiplication algorithm
1157
diag2g.f : NEW. Same as diagg for non-collinear spin
1158
diag2k.f : NEW. Same as diagk for non-collinear spin
1159
diagon.f : Calls diagg, diagk, diag2g and diag2k to do the work
1160
Auxiliary space shared with bands trough common block
1161
diagon.h : Suppressed maxspn. Added maxhs and maxpsi
1162
digcel.f : NEW. Finds diagonal unit cell and supercell combination
1163
dnaefs.f : Distiction of unit cell and supercell. neighb initialized
1164
grdsam.f : Call to dhscf
1165
hsparse.f : Slight comment corrections (code not changed)
1166
initatom.f: Suppress repeated arguments
1167
iohs.f : Array xij not written when only gamma point is used
1168
kgrid.f : Suppressed automatic k-sampling for SuperCell use
1169
kinefsm.f : Distiction of unit cell and supercell. neighb initialized
1170
listsc.f : NEW. Expands neighbour lists from unit cell to supercell
1171
naefs.f : Distiction of unit cell and supercell. neighb initialized
1172
nlefsm.f : Distiction of unit cell and supercell. neighb initialized
1173
overfsm.f : Distiction of unit cell and supercell. neighb initialized
1174
ranger.f : Avoid decreasing array dimensions
1175
recoor.f : Expand coordinates to supercell
1176
redata.f : Supercell atomic coord. now done by new supcel routine
1177
Specified SuperCell now becomes operative unit cell
1178
redcel.f : NEW. Reads the unit-cell/supercell vectors
1179
rhooda.f : Added argument indxuo to work only within unit cell
1180
rhoofd.f : Added argument indxuo to work only within unit cell
1181
siesta.f : Calculate things only in the unit cell (many changes)
1182
siesta.h : Suppressed parameter maxkba
1183
Added parameter maxxij to dimension array xijo
1184
Name of parameter dimaux changed to maxpul
1185
superc.f : NEW. Finds the required supercell and expands arrays to it.
1186
superx.f : NEW. Expands coordinates from unit cell to supercell.
1187
version.h : New version 0.10.10
1188
vmat.f : Added argument indxuo to work only within unit cell
1189
vmb.f : Return if nat=1
1190
xijorb.f : Name of argument 'cell' changed to 'scell'.
1191
Include/siesta.h : Suppressed parameter maxkba
1192
Include/diagon.h : Suppressed maxspn. Added maxhs and maxpsi
1193
Sys/bsd.f : cdiag added to system-dependent routines
1194
Sys/cray.f : cdiag added to system-dependent routines
1195
Sys/general.f : cdiag added to system-dependent routines
1196
Sys/ibm.f : cdiag added to system-dependent routines
1197
Sys/ibmessl.f : cdiag added to system-dependent routines
1198
Sys/osf.f : cdiag added to system-dependent routines
1199
Sys/osfdxml.f : New version of cdiag to use LAPACK routine zhegv
1200
Sys/sgi.f : cdiag added to system-dependent routines
1201
Docs/siesta.tex : Updated k-sampling instructions
1202
Docs/siesta/CHANGES
1203
Examples/H2O/Out/* : Updated outputs
1204
Examples/Si64/Out/* : Updated outputs
1205
========================================================================
1206
Version: 0.10.9
1207
Date: 1998/07/14 11:30:00
1208
Title: Increased tolerance in shaper routine
1209
Author: Jose M. Soler (jose.soler@uam.es)
1210
1211
Description:
1212
In some cases, the system shape was incorrectly reported as bulk
1213
because the tolerance in routine linvec (1.e-10) was too small.
1214
1215
Files:
1216
shaper.f : Tolerance in routine linvec increased to 1.e-6
1217
========================================================================
1218
Version: 0.10.8
1219
Date: 1998/07/13 16:15:00
1220
Title: Corrected calculation of local density of states
1221
Author: Jose M. Soler (jose.soler@uam.es)
1222
1223
Description:
1224
After previous change, LDOS was incorrectly calculated, because the
1225
hamiltonian was reinitialized but the dhscf part was not included
1226
before calling diagon to find the LDOS density matrix.
1227
1228
Files:
1229
siesta.f : Eliminate the reinitialization of H
1230
========================================================================
1231
Version: 0.10.7
1232
Date: 1998/06/26 17:30:00
1233
Title: Grid-cell sampling for accelerated grid convergence
1234
Author: Emilio Artacho (emilio.artacho@uam.es)
1235
1236
Description:
1237
Sampling displacements of the system with respect to the grid
1238
across the grid cell is used to symmetrize energies, forces, stresses
1239
and dipoles. It allows a better convergence with grid cutoff by
1240
reducing the egg-box effect. The displacements are introduced
1241
within the block GridCellSampling (see the manual)
1242
1243
Files:
1244
grdsam.f : new subroutine doing the sampling at the end of an SCF cycle
1245
siesta.f
1246
dhscf.f : sampling is done by calling dhscf for each displacement
1247
Makefile
1248
siesta.tex
1249
========================================================================
1250
Version: 0.10.6 and 0.9.2
1251
Date: 1998/06/22 21:45:00
1252
Title: Corrected MAXL dimension in ylmexp. (SEVERE BUG for L>2)
1253
Author: Jose M. Soler (jose.soler@uam.es)
1254
1255
Description:
1256
Due to an insuficient dimension, the overlap was incorrect for L>2,
1257
including the f Kleinman-Bylander operators.
1258
1259
Files:
1260
ylmexp.f : maxLM = maxL**2 changed to (maxL+1)**2
1261
ylmylm.f : Same correction
1262
========================================================================
1263
Version: 0.10.5
1264
Date: 1998/06/22 21:45:00
1265
Title: Corrected supercell hamiltonian symmetrization
1266
Author: Jose M. Soler (jose.soler@uam.es)
1267
1268
Description:
1269
The condition if (ncells .lt. 1) was incorrect, because ncells must
1270
be at least one. As a consecuence, no supercell symmetrization was
1271
done. Now it has been corrected to if (ncells .gt. 1)
1272
1273
Files:
1274
diagon.f : if (ncells .lt. 1) changed to if (ncells .gt. 1)
1275
Examples/Si64/Out/si64.out : Updated output
1276
Examples/Si64/Out/out.fdf : Updated output
1277
Examples/Si64/Out/siesta.size : Updated output
1278
========================================================================
1279
Version: 0.10.4
1280
Title: Remove unused subroutine ylmr
1281
Author: Jose M. Soler (jose.soler@uam.es)
1282
1283
Files:
1284
atom_subs.f : Subroutine ylmr removed
1285
=======================================================================
1286
Version: 0.10.3
1287
Date: 1998/06/22 21:45:00
1288
Title: No mixing in last iteration and when wmix=0
1289
Author: Jose M. Soler (jose.soler@uam.es)
1290
1291
Description:
1292
An unexpected behavior occurred when only one iteration was done,
1293
because in the first iteration, the whole new density matrix is
1294
taken, irrespective of the mixing weight (this is because the first
1295
density matrix is not idenpotent). Now, the mixing subroutines are
1296
not called in the last iteration, even if it is also the first one.
1297
1298
Files:
1299
siesta.f : Conditions to call mixing and pulayx
1300
========================================================================
1301
Version: 0.10.2
1302
Date: 1998/06/22 21:45:00
1303
Title: Added non-collinear spin
1304
Author: Jose M. Soler (jose.soler@uam.es)
1305
1306
Description:
1307
In the non-collinear-spin density functional, spinor wavefunctions
1308
and 2x2 spin density matrices allow the spin to change direction
1309
at every point. Ref: T. Oda et al, PRL 80, 3622 (1998).
1310
Non-collinear-spin density matrix has 4 components (nspin=4).
1311
No k-sampling allowed in this version for non-collinear-spin.
1312
1313
Files:
1314
bands.f : Return if nspin=4
1315
dfscf.f : Free-atom and SCF contributions separated and initialized
1316
dhscf.f : Handle the nspin=4 case
1317
diagnc.f : (New) Eigenvalue problem in spinor space (doubled)
1318
diagnc.h : (New) Dimension parameters for diagnc
1319
initdm.f : Initialize the non-collinear-spin density matrix
1320
mulliken.f : Handle the nspin=4 case
1321
redata.f : Read the NonCollinearSpin fdf label
1322
rdiag.f : Word ERROR added in error message
1323
siesta.f : Handle the nspin=4 case. Call diagnc
1324
xc.f : Diagonalize the spin density matrix in routine ldaxc
1325
Makefile : Add diagnc
1326
siesta.tex : Add NonCollinearSpin and modify DM.InitSpin options
1327
========================================================================
1328
Version: 0.10.1 and 0.9.1
1329
Date: 1998/05/18 13:21:16
1330
Title: msiesta not to find .h files in subdirectories
1331
Author: Alberto Garcia <wdpgaara@lg.ehu.es>
1332
1333
Description:
1334
An unexpected behavior of msiesta was that it could find (and use
1335
to replace) .h files in subdirectories of the working directory.
1336
This was due to the use of 'find' by msiesta, now supressed.
1337
1338
Files:
1339
Util/msiesta : use of find supressed.
1340
========================================================================
1341
Version: 0.10.0 <=> 0.9.0 <=> 0.8.53
1342
========================================================================
4
1343
Version: 0.8.53
5
1344
Date: 1998/05/5 21:30:00
6
1345
Title: Revising script files + comment on them in the manual
Loggerhead is a web-based interface for Breezy
Version: 2.0.1