Commits · 5046f404d8f2ef727cf249a6fbcb914e9419691a · qbox / qbox-public

25 Jun, 2013 1 commit
- remove Context dependency, use MPI_Comm · 5046f404
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1330 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 25, 2013
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19 Jun, 2013 2 commits
- rel1_57_9 · 2470dfd0
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1327 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 19, 2013
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- fixed current_gfdata_pos variable · 13ef1320
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1326 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 19, 2013
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18 Jun, 2013 3 commits
- rel1_57_8 · 043a2e54
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1318 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 18, 2013
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- restore positive constraint on delta_spin · 78612c5b
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1317 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 18, 2013
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- Fixed loading of gfdata into slater_det with non-zero deltaspin · 99854983
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1316 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 18, 2013
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17 Jun, 2013 3 commits
- Restored correct preconditioning when using stress confinement · 3db3b8a0
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1315 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 17, 2013
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- removed dep on ChargeDensity.h from header · f7f2c0e6
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1314 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 17, 2013
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- removed dependency on ChargeDensity.h from header · 7f05f531
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1313 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 17, 2013
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10 Jun, 2013 1 commit
- allow negative delta_spin values · 917b1b49
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1312 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 10, 2013
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06 Jun, 2013 3 commits
- Removed unused variables. · 2e5605bd
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1311 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 06, 2013
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- Removed unused variables. · 29d26350
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1310 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 06, 2013
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- Removed deprecated use of conversion from char* to const char* in headers. · 29da96ea
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1309 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 06, 2013
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29 Apr, 2013 3 commits


git-svn-id: http://qboxcode.org/svn/qb/trunk@1305 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Apr 29, 2013

fc491af8 Browse Files

renamed nscf_converged to nonscf_converged. · 82246818

removed printing of delta_ehart and delta_eigsum at each step.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1304 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Apr 29, 2013

82246818 Browse Files

fixed add_kpoint to avoid modifying occ of existing kpoints · ecb16b50
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1303 cba15fb0-1239-40c8-b417-11db7ca47a34
```
Francois Gygi committed Apr 29, 2013
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24 Apr, 2013 2 commits
- describe r1301 · 400088f6
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1302 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 24, 2013
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- print RC1 override message on pe0 only · 11b44136
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1301 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 24, 2013
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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
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- 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
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- 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
```
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 3 commits

rel1_57_1 · 7bd45e2e


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

committed Feb 27, 2013

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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
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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