Commits · 8bd7db33b2d29c88546f39e0f72fc346be9750c9 · qbox / qbox-public

17 Oct, 2013 3 commits
- modified to accumulate kpoints contributions and · 8bd7db33
```
consider spin


git-svn-id: http://qboxcode.org/svn/qb/trunk@1393 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Oct 17, 2013
  8bd7db33 Browse Files
- Qbox DOS utilities · 3f6f1b1e
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1392 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Oct 17, 2013
  3f6f1b1e Browse Files
- Fix calc of exchange for multiple k-points with empty states · e4e2503c
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1391 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Oct 17, 2013
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10 Oct, 2013 1 commit
- Fix errors in the exchange calculation when using multiple k-points (not · 51468ab3
```
gamma-only). Fixes bug 34.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1390 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Oct 10, 2013
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03 Oct, 2013 2 commits

git-svn-id: http://qboxcode.org/svn/qb/trunk@1389 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Oct 03, 2013

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Modified to ensure that the print function outputs exactly what is read in · 4e233f3c

the potential input file. This guarantees exact reproducibility after reloading
a sample.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1388 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Oct 03, 2013

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01 Sep, 2013 1 commit
- removed echoing of HTTP header to avoid ^M chars · c1e5679d
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1365 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Sep 01, 2013
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31 Aug, 2013 2 commits
- description of r1363 · b52c1401
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1364 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 31, 2013
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- loading of URI using http connection · 152ac2a3
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1363 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 31, 2013
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30 Aug, 2013 1 commit
- fixed call to uri_to_string · ba933bc4
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1362 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 30, 2013
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21 Aug, 2013 2 commits

r1358 description · 3f1455f2


git-svn-id: http://qboxcode.org/svn/qb/trunk@1359 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Aug 21, 2013

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Fixed calculation of the quadratic exchange correction contribution to stress. · 9c0b5074

Added cell_moved() member to update quantities that depend on cell size.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1358 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Aug 21, 2013

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31 Jul, 2013 2 commits
- prepare rel1_57_12 · 1143f241
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1355 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jul 31, 2013
  1143f241 Browse Files
- Added cell_moved() member in ExchangeOperator to resize vbasis · 28bcafae
```
upon change of unit cell


git-svn-id: http://qboxcode.org/svn/qb/trunk@1354 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jul 31, 2013
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24 Jul, 2013 2 commits

rel1_57_11 · 6621d64b


git-svn-id: http://qboxcode.org/svn/qb/trunk@1350 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Jul 24, 2013

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Modified operator= to allow for assignment for unequal unit cells. · 2cd7d794
```
Needed for variable cell calculations.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1349 cba15fb0-1239-40c8-b417-11db7ca47a34
```
Francois Gygi committed Jul 24, 2013
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26 Jun, 2013 4 commits
- update for use of Basis without Context · ce96f449
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1348 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 26, 2013
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- rel1_57_10 · 8331cfc8
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1345 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 26, 2013
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- update dependencies on Context.o · 3e1775ef
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1344 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 26, 2013
  3e1775ef Browse Files
- use MPI column communicator instead of Context · 832f1b94
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1343 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 26, 2013
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25 Jun, 2013 13 commits
- update for AndersonMixer without Context · 68b63613
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1342 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 25, 2013
  68b63613 Browse Files
- update for use of Basis without Context · 0834e893
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1341 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 25, 2013
  0834e893 Browse Files
- update to use Basis without Context · 204d57f4
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1340 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 25, 2013
  204d57f4 Browse Files
- more detailed output · c653e15b
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1339 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 25, 2013
  c653e15b Browse Files
- remove dependency on Context · 71ad6870
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1338 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 25, 2013
  71ad6870 Browse Files
- 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
  df1b947a Browse Files
- 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
  1f5ee0d3 Browse Files
- removed unused var mycol · dd343b51
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1334 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 25, 2013
  dd343b51 Browse Files
- 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
  7cb320a8 Browse Files
- 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
```
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
  5046f404 Browse Files
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
  2470dfd0 Browse Files
- 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
  043a2e54 Browse Files
- 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
  78612c5b Browse Files
- 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
  99854983 Browse Files
17 Jun, 2013 2 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
  3db3b8a0 Browse Files
- 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
  f7f2c0e6 Browse Files