Commits · 0bd937ab2769a3d2f2cf4ef8e77e1919c0458348 · qbox / qbox-public

21 Apr, 2013 4 commits
- (note: duplicate of trunk/src version) · 0bd937ab
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1298 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 21, 2013
  0bd937ab Browse Files
- rel1_57_6 · 8b614f08
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1297 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 21, 2013
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- set wfv to use same ctxt as s_.wf · 0ec9ba74
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1296 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 21, 2013
  0ec9ba74 Browse Files
- rel1_57_5 · 0fdcaabd
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1293 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 21, 2013
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17 Apr, 2013 2 commits
- fix mlwf calculation for spin polarized case · cc980738
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1292 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 17, 2013
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- added spin implementation · d1e2f6f0
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1291 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 17, 2013
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16 Apr, 2013 2 commits
- charge mixing of both spins together · 8584567d
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1290 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 16, 2013
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- trailing blanks · 102f1a88
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1289 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 16, 2013
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13 Apr, 2013 1 commit
- moved enthalpy update out of onpe0 test · 2ddce1c2
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1288 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 13, 2013
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01 Apr, 2013 3 commits
- add <cstdlib> for atoi · 1a07b58b
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1287 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 01, 2013
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- rel1_57_4 · ac3c8a6f
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1284 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 01, 2013
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- moved extrapolate reset outside of ispin loop · 2f506835
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1283 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 01, 2013
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29 Mar, 2013 4 commits
- updated comments printout · 54f23d4b
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git-svn-id: http://qboxcode.org/svn/qb/trunk@1282 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 29, 2013
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- add comment char to release printout · dfd9916a
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1281 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 29, 2013
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- added version number 1.0 · 8446b6fe
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1280 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 29, 2013
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- complete redesign. works for non-orthogonal cells · aea5751c
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1279 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 29, 2013
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26 Mar, 2013 1 commit
- revert to generic wrk release string · e09a6849
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1278 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 26, 2013
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17 Mar, 2013 1 commit
- redesign of SampleReader for nspin=2 · 825c64b3
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1275 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 17, 2013
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04 Mar, 2013 1 commit
- fixed nite loop test for nite==0 case · 2a50e049
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1272 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 04, 2013
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27 Feb, 2013 6 commits

rel1_57_1 · 7bd45e2e


git-svn-id: http://qboxcode.org/svn/qb/trunk@1269 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Feb 27, 2013

7bd45e2e Browse Files

fixed typo in abort argument · 5e52e32f
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1268 cba15fb0-1239-40c8-b417-11db7ca47a34
```
Francois Gygi committed Feb 27, 2013
5e52e32f Browse Files

rel1_57_1 · 7cdc40b9

git-svn-id: http://qboxcode.org/svn/qb/trunk@1266 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Feb 27, 2013

7cdc40b9 Browse Files

Changed behavior for nite = 1 (do one iteration with mixing) · fc9988b1

Use eigenvalue sum for convergence test of nite iterations
Changed threshold value for convergence test to 0.01*delta_ehart

git-svn-id: http://qboxcode.org/svn/qb/trunk@1265 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Feb 27, 2013

fc9988b1 Browse Files

Changed default value of nite to 0 · d635bc58
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1264 cba15fb0-1239-40c8-b417-11db7ca47a34
```
Francois Gygi committed Feb 27, 2013
d635bc58 Browse Files

Added EXCHANGE_NOQUAD debug string to control quadratic correction · 856f74ab

Clean up exchange at general kpoint
Removed circulation of energy arrays


git-svn-id: http://qboxcode.org/svn/qb/trunk@1263 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Feb 27, 2013

856f74ab Browse Files

22 Dec, 2012 1 commit

cleanup comments · 7f69d1ad

git-svn-id: http://qboxcode.org/svn/qb/trunk@1262 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Dec 22, 2012

7f69d1ad Browse Files

30 Nov, 2012 1 commit
- fixed atomic charge initialization for nspin==2 · cba48522
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1261 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 30, 2012
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26 Nov, 2012 2 commits
- changed convergence criterion of nscf loop · 2e1377ec
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1260 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 26, 2012
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- fix collective ops if TIMING · 91379722
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1259 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 26, 2012
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24 Nov, 2012 1 commit
- print seed value. Broadcast unique value · f4568263
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1258 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 24, 2012
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16 Sep, 2012 1 commit
- fix non-local forces and stress for nspin=2 · 4c66a9ba
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1257 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Sep 16, 2012
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18 Aug, 2012 1 commit
- Implemented Hartree-Fock stress · 9c12d517
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1253 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 18, 2012
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29 Jun, 2012 8 commits
- add README · c7d77802
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1252 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 29, 2012
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- add README · 757dc81d
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1251 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 29, 2012
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- add BO and CP MD tests · 7394e385
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1250 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 29, 2012
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- reorder definition of Cmds and Vars · b082ab78
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1249 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 29, 2012
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- fixed typo in help string · b0fa981a
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1248 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 29, 2012
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- removed obsolete ListConstraintsCmd.h · bad7d293
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1247 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 29, 2012
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- removed COPYING and README (are already in the distrib dir) · 36efe1cb
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1243 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 29, 2012
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- GPL license 3 · 70642467
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1238 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 29, 2012
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