Commits · 9ea1dacf3e5dca5b85cdb1c7e50063faff69a6a3 · qbox / qbox-public

10 Nov, 2004 3 commits
- simplified Context constructors. All contexts are column-major. · 9ea1dacf
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git-svn-id: http://qboxcode.org/svn/qb/trunk@292 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 10, 2004
  9ea1dacf Browse Files
- use new simple Context ctor (default: column-major). · c67dc3fb
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git-svn-id: http://qboxcode.org/svn/qb/trunk@291 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 10, 2004
  c67dc3fb Browse Files
- define vcontext_ same as sd(0,0) basis context. · 43309d78
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git-svn-id: http://qboxcode.org/svn/qb/trunk@290 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 10, 2004
  43309d78 Browse Files
28 Oct, 2004 12 commits
- rel1_20_1 · 0ab43f7b
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git-svn-id: http://qboxcode.org/svn/qb/trunk@288 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 28, 2004
  0ab43f7b Browse Files
- modified cmd line args to use filename instead of stdin. · 4c964861
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git-svn-id: http://qboxcode.org/svn/qb/trunk@287 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Oct 28, 2004
  4c964861 Browse Files
- modified test to be relevant to wf->rho transforms. · 6b1d3f63
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git-svn-id: http://qboxcode.org/svn/qb/trunk@286 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 28, 2004
  6b1d3f63 Browse Files
- added timers · 87abe74b
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git-svn-id: http://qboxcode.org/svn/qb/trunk@285 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Oct 28, 2004
  87abe74b Browse Files
- added timer map · 0fccba2b
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git-svn-id: http://qboxcode.org/svn/qb/trunk@284 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Oct 28, 2004
  0fccba2b Browse Files
- rel1_20_1 · 56f2c74f
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git-svn-id: http://qboxcode.org/svn/qb/trunk@283 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Oct 28, 2004
  56f2c74f Browse Files
- added destructor · e0202e5e
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git-svn-id: http://qboxcode.org/svn/qb/trunk@282 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 28, 2004
  e0202e5e Browse Files
- added timer map. · 8de3f608
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git-svn-id: http://qboxcode.org/svn/qb/trunk@281 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Oct 28, 2004
  8de3f608 Browse Files
- Fixed bug 38 · ae509879
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git-svn-id: http://qboxcode.org/svn/qb/trunk@280 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 28, 2004
  ae509879 Browse Files
- fixed file name in header comment · 4e2c9d6b
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git-svn-id: http://qboxcode.org/svn/qb/trunk@279 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 28, 2004
  4e2c9d6b Browse Files
- Reorganized timers · 0f4669cc
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git-svn-id: http://qboxcode.org/svn/qb/trunk@278 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Oct 28, 2004
  0f4669cc Browse Files
- Added timers · 944f2ad3
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git-svn-id: http://qboxcode.org/svn/qb/trunk@277 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Oct 28, 2004
  944f2ad3 Browse Files
15 Oct, 2004 9 commits
- rel1_20_0 · d2173f7a
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git-svn-id: http://qboxcode.org/svn/qb/trunk@275 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Oct 15, 2004
  d2173f7a Browse Files
- rel1_20_0 · 8627cdc0
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git-svn-id: http://qboxcode.org/svn/qb/trunk@274 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Oct 15, 2004
  8627cdc0 Browse Files
- use ar cr in libqb.a target. · 2b6d2d7d
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git-svn-id: http://qboxcode.org/svn/qb/trunk@273 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 15, 2004
  2b6d2d7d Browse Files
- add update_occ when changing nrowmax. · 73a325c9
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git-svn-id: http://qboxcode.org/svn/qb/trunk@272 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 15, 2004
  73a325c9 Browse Files
- removed extraneous comments. · ce524477
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git-svn-id: http://qboxcode.org/svn/qb/trunk@271 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 15, 2004
  ce524477 Browse Files
- Matrix.C:219 and similar: removed assert. Some valptr may be 0 on some blocks. · b6cbc28f
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git-svn-id: http://qboxcode.org/svn/qb/trunk@270 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 15, 2004
  b6cbc28f Browse Files
- Changed allocation of sd context to column-major order to get · 11b41bb8
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contiguous nodes in  context columns.
Changed maxiter to 500 and dmu to 2 eV in update_occ.


git-svn-id: http://qboxcode.org/svn/qb/trunk@269 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Oct 15, 2004
  11b41bb8 Browse Files
- added (void*) cast to delete statements (for xlC 7.0). · a971f484
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git-svn-id: http://qboxcode.org/svn/qb/trunk@268 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 15, 2004
  a971f484 Browse Files
- print sdcontext dimensions in SlaterDet::info. · b830761a
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git-svn-id: http://qboxcode.org/svn/qb/trunk@267 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 15, 2004
  b830761a Browse Files
04 Oct, 2004 11 commits
- New fermi_temp variable · 4f5bd236
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git-svn-id: http://qboxcode.org/svn/qb/trunk@265 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 04, 2004
  4f5bd236 Browse Files
- rel1_19_0 · 9144dd94
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git-svn-id: http://qboxcode.org/svn/qb/trunk@264 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 04, 2004
  9144dd94 Browse Files
- Fixed incorrect allocation of b buffer in print and write. Removed an… · fa4afe9d
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Fixed incorrect allocation of b buffer in print and write. Removed an unnecessary calculation in align.


git-svn-id: http://qboxcode.org/svn/qb/trunk@263 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Oct 04, 2004
  fa4afe9d Browse Files
- Updated makedepend dependencies · 7c237b6c
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git-svn-id: http://qboxcode.org/svn/qb/trunk@262 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 04, 2004
  7c237b6c Browse Files
- Updated to print timing info in more readable form. · 61d22570
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git-svn-id: http://qboxcode.org/svn/qb/trunk@261 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Oct 04, 2004
  61d22570 Browse Files
- Implemented simple charge mixing scheme for scf iterations. Disabled potential mixing. · ed6e8efb
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git-svn-id: http://qboxcode.org/svn/qb/trunk@260 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 04, 2004
  ed6e8efb Browse Files
- Release 1.19.0 · 1cc3e928
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git-svn-id: http://qboxcode.org/svn/qb/trunk@259 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Oct 04, 2004
  1cc3e928 Browse Files
- Implemented timers, activated if TIMING is defined. · fcd0903a
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git-svn-id: http://qboxcode.org/svn/qb/trunk@258 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 04, 2004
  fcd0903a Browse Files
- Added ets contribution (T*Entropy) to the Mermin free energy. · 4b645c51
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git-svn-id: http://qboxcode.org/svn/qb/trunk@257 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 04, 2004
  4b645c51 Browse Files
- Fixed bugs in parsing of species files if not USE_XERCES · 853c42be
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git-svn-id: http://qboxcode.org/svn/qb/trunk@256 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 04, 2004
  853c42be Browse Files
- Added print functions for cstdio interface · 128b9e7b
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git-svn-id: http://qboxcode.org/svn/qb/trunk@255 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 04, 2004
  128b9e7b Browse Files
15 Sep, 2004 1 commit

rel1_18_0 · d00a96d5


git-svn-id: http://qboxcode.org/svn/qb/trunk@253 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Sep 15, 2004

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14 Sep, 2004 2 commits

rel1_18_0 · 059dbf51


git-svn-id: http://qboxcode.org/svn/qb/trunk@252 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Sep 14, 2004

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rel1_18_0 · 16e264d0


git-svn-id: http://qboxcode.org/svn/qb/trunk@251 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Sep 14, 2004

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19 Aug, 2004 2 commits

release 1.17.1 (Note tags 1.18.0 and 1.19.0 removed, both replaced by 1.17.1,… · 869fe59a

release 1.17.1 (Note tags 1.18.0 and 1.19.0 removed, both replaced by 1.17.1, since changes are only bug fixes.


git-svn-id: http://qboxcode.org/svn/qb/trunk@249 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Aug 19, 2004

869fe59a Browse Files

Fixed bug #27 · 45e29976


git-svn-id: http://qboxcode.org/svn/qb/trunk@248 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Aug 19, 2004

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