Commits · 5d8719735591981e24a38620a55116d54836af9f · qbox / qbox-public

25 Feb, 2014 2 commits
- upf2qso translation program · 5d871973
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1434 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Feb 25, 2014
  5d871973 Browse Files
- upf2qso translation program · a48d8450
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1433 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Feb 25, 2014
  a48d8450 Browse Files
06 Feb, 2014 2 commits


git-svn-id: http://qboxcode.org/svn/qb/trunk@1429 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Feb 06, 2014

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1.58.0 update · 4740e2eb


git-svn-id: http://qboxcode.org/svn/qb/trunk@1428 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Feb 06, 2014

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10 Jan, 2014 1 commit

added -last option · 945ae12a

git-svn-id: http://qboxcode.org/svn/qb/trunk@1425 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Jan 10, 2014

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05 Dec, 2013 5 commits
- added utility shell script · 9f2b5750
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1419 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Dec 05, 2013
  9f2b5750 Browse Files
- added plot scripts · b7768b66
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1418 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Dec 05, 2013
  b7768b66 Browse Files
- updated for multiple input files · 97f42347
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1417 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Dec 05, 2013
  97f42347 Browse Files
- modified to first fold atoms into the WS cell · cb6d8a38
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1416 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Dec 05, 2013
  cb6d8a38 Browse Files
- reorganized utility scripts · 82b152b6
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1415 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Dec 05, 2013
  82b152b6 Browse Files
06 Nov, 2013 4 commits
- rel1_57_15 candidate · 755db8fc
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1410 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 06, 2013
  755db8fc Browse Files
- Fixed coeffs of divergent terms for empty states · d200cb0c
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1409 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 06, 2013
  d200cb0c Browse Files
- update notes · 37e230a2
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1408 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 06, 2013
  37e230a2 Browse Files
- Add unistd.h header for close function · 77152097
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1407 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 06, 2013
  77152097 Browse Files
24 Oct, 2013 2 commits

prepare rel1_57_14 · 5488ef10


git-svn-id: http://qboxcode.org/svn/qb/trunk@1397 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Oct 24, 2013

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Fixed odd numbered nx,ny,nz case. · 07a56a55

Added test at end verifying that the numerical integral of exp(ikR) is
zero for |R| < max(nx,ny,nz), except for R=0.

git-svn-id: http://qboxcode.org/svn/qb/trunk@1396 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Oct 24, 2013

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17 Oct, 2013 5 commits
- Fix for case of missing radial function in species file (e.g. BHS potentials) · b05f8361
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1395 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Oct 17, 2013
  b05f8361 Browse Files
- add weight information when printing eigenvalues · 74d0f067
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1394 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Oct 17, 2013
  74d0f067 Browse Files
- 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
  e4e2503c Browse Files
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
  51468ab3 Browse Files
03 Oct, 2013 2 commits

describe r1388 · 5bef53b3

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
  c1e5679d Browse Files
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
  b52c1401 Browse Files
- 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
  152ac2a3 Browse Files
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
  ba933bc4 Browse Files
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
  28bcafae Browse Files
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
  ce96f449 Browse Files
- 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
  8331cfc8 Browse Files
- 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
  832f1b94 Browse Files
25 Jun, 2013 2 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