Commits · 6b59e0d301f5ae6a7d271c5a097eef3354c974ae · qbox / qbox-public

25 Jun, 2013 8 commits
- update for use of Basis without Context · 6b59e0d3
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1337 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 25, 2013
  6b59e0d3 Browse Files
- removed dependency on Context · df1b947a
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1336 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 25, 2013
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- removed dependency on Context · 1f5ee0d3
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1335 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 25, 2013
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- removed unused var mycol · dd343b51
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git-svn-id: http://qboxcode.org/svn/qb/trunk@1334 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 25, 2013
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- remove dependency on Context · 7cb320a8
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1333 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 25, 2013
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- remove dependency on Context · 719fabf8
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1332 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 25, 2013
  719fabf8 Browse Files
- adapt for use of Basis MPI_Comm · e6e71dd6
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git-svn-id: http://qboxcode.org/svn/qb/trunk@1331 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 25, 2013
  e6e71dd6 Browse Files
- 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
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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
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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
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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
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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
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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
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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
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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
  2e5605bd Browse Files
- 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
  29d26350 Browse Files
- 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
ecb16b50 Browse Files

24 Apr, 2013 2 commits
- describe r1301 · 400088f6
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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
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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
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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
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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
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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
  d1e2f6f0 Browse Files
16 Apr, 2013 2 commits
- charge mixing of both spins together · 8584567d
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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
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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
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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 3 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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