Commits · 561b4aa135dc0d72edaadf9cc82e1c3407cc9ddd · qbox / qbox-public

18 Jun, 2013 1 commit

rel1_57_8 · 561b4aa1


git-svn-id: http://qboxcode.org/svn/qb/branches/rel1_57@1319 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Jun 18, 2013

561b4aa1 Browse Files

29 Apr, 2013 5 commits

rel1_57_7 · 9444e37a

git-svn-id: http://qboxcode.org/svn/qb/branches/rel1_57@1307 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Apr 29, 2013

9444e37a Browse Files

rel1_57_7 · 5f345462

git-svn-id: http://qboxcode.org/svn/qb/branches/rel1_57@1306 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Apr 29, 2013

5f345462 Browse Files

update to r1304 · fc491af8


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
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1302 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 24, 2013
  400088f6 Browse Files
- 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
  11b44136 Browse Files
21 Apr, 2013 6 commits

rel1_57_6 · 4e364cc4

git-svn-id: http://qboxcode.org/svn/qb/branches/rel1_57@1299 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Apr 21, 2013

4e364cc4 Browse Files

(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

committed Apr 21, 2013

8b614f08 Browse Files

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 · c080a439

git-svn-id: http://qboxcode.org/svn/qb/branches/rel1_57@1294 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Apr 21, 2013

c080a439 Browse Files

rel1_57_5 · 0fdcaabd

git-svn-id: http://qboxcode.org/svn/qb/trunk@1293 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Apr 21, 2013

0fdcaabd Browse Files

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
  cc980738 Browse Files
- 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
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1290 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 16, 2013
  8584567d Browse Files
- trailing blanks · 102f1a88
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1289 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 16, 2013
  102f1a88 Browse Files
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
  2ddce1c2 Browse Files
01 Apr, 2013 4 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
1a07b58b Browse Files

rel1_57_4 · 0b98781c


git-svn-id: http://qboxcode.org/svn/qb/branches/rel1_57@1285 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Apr 01, 2013

0b98781c Browse Files

rel1_57_4 · ac3c8a6f

git-svn-id: http://qboxcode.org/svn/qb/trunk@1284 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Apr 01, 2013

ac3c8a6f Browse Files

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
2f506835 Browse Files

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
  54f23d4b Browse Files
- 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
  dfd9916a Browse Files
- 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
  8446b6fe Browse Files
- 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
  aea5751c Browse Files
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
  e09a6849 Browse Files
18 Mar, 2013 1 commit

rel1_57_3 · f836cb19


git-svn-id: http://qboxcode.org/svn/qb/branches/rel1_57@1276 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Mar 18, 2013

f836cb19 Browse Files

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
  825c64b3 Browse Files
04 Mar, 2013 2 commits

rel1_57_2 · 23686f7f

git-svn-id: http://qboxcode.org/svn/qb/branches/rel1_57@1273 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Mar 04, 2013

23686f7f Browse Files

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
2a50e049 Browse Files

27 Feb, 2013 8 commits

fixed typo in abort() argument · 8f2ef5aa


git-svn-id: http://qboxcode.org/svn/qb/branches/rel1_57@1270 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Feb 27, 2013

8f2ef5aa Browse Files

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

release 1.57.1 · 4c1a5025


git-svn-id: http://qboxcode.org/svn/qb/branches/rel1_57@1267 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Feb 27, 2013

4c1a5025 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