Commits · 825c64b35aa9c4970873b5ddbd56997f50d5cdc5 · qbox / qbox-public

17 Mar, 2013 1 commit

redesign of SampleReader for nspin=2 · 825c64b3

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1275 cba15fb0-1239-40c8-b417-11db7ca47a34

825c64b3

04 Mar, 2013 1 commit
- fixed nite loop test for nite==0 case · 2a50e049
  Francois Gygi authored 12 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1272 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  2a50e049
27 Feb, 2013 6 commits

rel1_57_1 · 7bd45e2e

Francois Gygi authored 12 years ago

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

7bd45e2e

fixed typo in abort argument · 5e52e32f

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1268 cba15fb0-1239-40c8-b417-11db7ca47a34

5e52e32f

rel1_57_1 · 7cdc40b9

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1266 cba15fb0-1239-40c8-b417-11db7ca47a34

7cdc40b9

Changed behavior for nite = 1 (do one iteration with mixing) · fc9988b1

Francois Gygi authored 12 years ago

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

fc9988b1

Changed default value of nite to 0 · d635bc58

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1264 cba15fb0-1239-40c8-b417-11db7ca47a34

d635bc58

Added EXCHANGE_NOQUAD debug string to control quadratic correction · 856f74ab

Francois Gygi authored 12 years ago

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

856f74ab

22 Dec, 2012 1 commit

cleanup comments · 7f69d1ad

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1262 cba15fb0-1239-40c8-b417-11db7ca47a34

7f69d1ad

30 Nov, 2012 1 commit
- fixed atomic charge initialization for nspin==2 · cba48522
  Francois Gygi authored 12 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1261 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  cba48522
26 Nov, 2012 2 commits

changed convergence criterion of nscf loop · 2e1377ec
Francois Gygi authored 12 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1260 cba15fb0-1239-40c8-b417-11db7ca47a34
```
2e1377ec

fix collective ops if TIMING · 91379722

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1259 cba15fb0-1239-40c8-b417-11db7ca47a34

91379722

24 Nov, 2012 1 commit
- print seed value. Broadcast unique value · f4568263
  Francois Gygi authored 12 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1258 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  f4568263
16 Sep, 2012 1 commit
- fix non-local forces and stress for nspin=2 · 4c66a9ba
  Francois Gygi authored 12 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1257 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  4c66a9ba
18 Aug, 2012 1 commit

Implemented Hartree-Fock stress · 9c12d517

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1253 cba15fb0-1239-40c8-b417-11db7ca47a34

9c12d517

29 Jun, 2012 9 commits

add README · c7d77802

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1252 cba15fb0-1239-40c8-b417-11db7ca47a34

c7d77802

add README · 757dc81d

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1251 cba15fb0-1239-40c8-b417-11db7ca47a34

757dc81d

add BO and CP MD tests · 7394e385

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1250 cba15fb0-1239-40c8-b417-11db7ca47a34

7394e385

reorder definition of Cmds and Vars · b082ab78

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1249 cba15fb0-1239-40c8-b417-11db7ca47a34

b082ab78

fixed typo in help string · b0fa981a

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1248 cba15fb0-1239-40c8-b417-11db7ca47a34

b0fa981a

removed obsolete ListConstraintsCmd.h · bad7d293
Francois Gygi authored 12 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1247 cba15fb0-1239-40c8-b417-11db7ca47a34
```
bad7d293
removed COPYING and README (are already in the distrib dir) · 36efe1cb
Francois Gygi authored 12 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1243 cba15fb0-1239-40c8-b417-11db7ca47a34
```
36efe1cb

GPL license 3 · 70642467

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1238 cba15fb0-1239-40c8-b417-11db7ca47a34

70642467

add README · 4cfbc153

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1237 cba15fb0-1239-40c8-b417-11db7ca47a34

4cfbc153

22 Jun, 2012 8 commits

restore links · 76432396

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1233 cba15fb0-1239-40c8-b417-11db7ca47a34

76432396

remove files to replace with links · e4da4218

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1232 cba15fb0-1239-40c8-b417-11db7ca47a34

e4da4218

BO MD example · 610ae1ef

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1231 cba15fb0-1239-40c8-b417-11db7ca47a34

610ae1ef

CP MD example · 171ff43b

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1230 cba15fb0-1239-40c8-b417-11db7ca47a34

171ff43b

undo incorrect modif · 044dd374

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1229 cba15fb0-1239-40c8-b417-11db7ca47a34

044dd374

CP MD example · d3c6d405

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1228 cba15fb0-1239-40c8-b417-11db7ca47a34

d3c6d405

BO MD example · 805b7b9b

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1227 cba15fb0-1239-40c8-b417-11db7ca47a34

805b7b9b

BO MD example · b238fb78

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1226 cba15fb0-1239-40c8-b417-11db7ca47a34

b238fb78

17 Jun, 2012 1 commit
- added override of bisection tol value · 772eb685
  Francois Gygi authored 12 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1225 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  772eb685
11 Jun, 2012 1 commit
- fixed permutation of occupation numbers · 723bc845
  Francois Gygi authored 12 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1221 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  723bc845
09 Jun, 2012 1 commit
- update_occ in set_nspin, set_deltaspin · 82c1c00c
  Francois Gygi authored 12 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1217 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  82c1c00c
08 Jun, 2012 5 commits

updated wrk version · 160f3b93

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1216 cba15fb0-1239-40c8-b417-11db7ca47a34

160f3b93

Fixed charge mixing when charge_mix_ndim=0. · f00bddc0

Francois Gygi authored 12 years ago

Improved printed output.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1215 cba15fb0-1239-40c8-b417-11db7ca47a34

f00bddc0

skip diagonalization if nst==0 · 47b3418a

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1214 cba15fb0-1239-40c8-b417-11db7ca47a34

47b3418a

fix initialization of ehart_m · bd5a57c3

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1213 cba15fb0-1239-40c8-b417-11db7ca47a34

bd5a57c3

Adaptive preconditioner · 0a0b7908

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1212 cba15fb0-1239-40c8-b417-11db7ca47a34

0a0b7908