Commits · 16e264d00337ce124d6314363c4eb15e3aae0d6f · qbox / qbox-public

14 Sep, 2004 1 commit

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

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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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18 Aug, 2004 1 commit

Fixed bug #27 · 7848b4e5


git-svn-id: http://qboxcode.org/svn/qb/trunk@247 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Aug 18, 2004

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14 Aug, 2004 1 commit
- corrected use of Perdew-Zunger parameters. · 2222cb38
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@246 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 14, 2004
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11 Aug, 2004 2 commits

rel_1_17_0 · caf30d89


git-svn-id: http://qboxcode.org/svn/qb/trunk@244 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Aug 11, 2004

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rel_1_17_0 · d49d2dd2


git-svn-id: http://qboxcode.org/svn/qb/trunk@243 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Aug 11, 2004

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02 Jun, 2004 1 commit

release 1.16.0 · 5fd62b76


git-svn-id: http://qboxcode.org/svn/qb/trunk@241 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Jun 02, 2004

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01 Jun, 2004 6 commits
- Simplified loops · 1b4e60ba
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@240 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 01, 2004
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- release 1.16.0 · a2e73ca9
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git-svn-id: http://qboxcode.org/svn/qb/trunk@239 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Jun 01, 2004
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- Implemented l=1 and l=2 non-local stress · e73c382e
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@238 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 01, 2004
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- Added tests for infinite loops · cf5deac0
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git-svn-id: http://qboxcode.org/svn/qb/trunk@237 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Jun 01, 2004
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- Added single transform test · 71b7796d
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git-svn-id: http://qboxcode.org/svn/qb/trunk@236 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Jun 01, 2004
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- Use mkl_p4 library · c998b955
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git-svn-id: http://qboxcode.org/svn/qb/trunk@235 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Jun 01, 2004
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20 May, 2004 10 commits
- rel1_15_2 · c7c019b4
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git-svn-id: http://qboxcode.org/svn/qb/trunk@233 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 20, 2004
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- release string and isodate functions moved to separate files · 4ba228aa
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git-svn-id: http://qboxcode.org/svn/qb/trunk@232 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed May 20, 2004
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- test of xc functionals · ea340289
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git-svn-id: http://qboxcode.org/svn/qb/trunk@231 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed May 20, 2004
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- Added release and isodate functions · b61a4678
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@230 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 20, 2004
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- Use cstdio large-file support until xlC fixes its -DLARGE_FILES problem. · 861cda0d
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git-svn-id: http://qboxcode.org/svn/qb/trunk@229 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 20, 2004
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- Fixed initialization of ekin_ in compute_v0 · 3276c6e5
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git-svn-id: http://qboxcode.org/svn/qb/trunk@228 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed May 20, 2004
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- Removed commented code used in testing/development. · 5702d7f8
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git-svn-id: http://qboxcode.org/svn/qb/trunk@227 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed May 20, 2004
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- Added description tag with date and release number when saving sample. · e59028ff
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git-svn-id: http://qboxcode.org/svn/qb/trunk@226 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed May 20, 2004
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- Increase precision in print function · d6670035
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git-svn-id: http://qboxcode.org/svn/qb/trunk@225 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed May 20, 2004
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- Do nothing if ecut value is unchanged. · 2aa7df8b
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@224 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed May 20, 2004
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14 May, 2004 1 commit

initial revision · ddfc4ed1


git-svn-id: http://qboxcode.org/svn/qb/trunk@223 cba15fb0-1239-40c8-b417-11db7ca47a34

committed May 14, 2004

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06 May, 2004 3 commits
- rel1_15_1 · 05f21826
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@221 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 06, 2004
  05f21826 Browse Files
- Removed incorrect assert statements preventing l=1 and l=2 calc in update_twnl · 9483ae90
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@220 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed May 06, 2004
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- Fixed init_size() for the case of m=0 or n=0 · 4fcfcda2
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@219 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 06, 2004
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04 May, 2004 4 commits
- updated author/copyright · d404b5cf
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git-svn-id: http://qboxcode.org/svn/qb/trunk@218 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed May 04, 2004
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- rel1_15_0 · 52de55ae
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@216 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 04, 2004
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- Modified printout of variables when computing stress · 74801531
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@215 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 04, 2004
  74801531 Browse Files
- Added R option for cell_lock variable: rescale cell only, keep aspect ratio fixed · 835ffb0a
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git-svn-id: http://qboxcode.org/svn/qb/trunk@214 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed May 04, 2004
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03 May, 2004 5 commits
- rel1_14_3 · b747e8fb
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@212 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 03, 2004
  b747e8fb Browse Files
- Fixed calculation of ekin_e at first iteration to make it consistent with further · 69e21f43
```
steps


git-svn-id: http://qboxcode.org/svn/qb/trunk@211 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 03, 2004
  69e21f43 Browse Files
- rel1_14_2 · 3f5dce92
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@209 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 03, 2004
  3f5dce92 Browse Files
- Fixed bug: ionic velocities not used properly at first step · 929cb664
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@208 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed May 03, 2004
  929cb664 Browse Files
- Fixed bug: thermostat not working · 0279043a
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@207 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed May 03, 2004
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20 Apr, 2004 3 commits
- release 1.14.1a · d3e00c0e
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git-svn-id: http://qboxcode.org/svn/qb/trunk@205 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 20, 2004
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- Print unit cell when computing stress. · 08668c9b
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git-svn-id: http://qboxcode.org/svn/qb/trunk@204 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 20, 2004
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- Fixed bug in calculation of diag when using confinement. · 19845c90
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@203 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 20, 2004
  19845c90 Browse Files