Commits · 991f54ebab0245b306d214e7d73b13ef4d327c57 · qbox / qbox-public

04 Mar, 2016 1 commit

changed name of gcontext_ to ctxt_ · 991f54eb

Francois Gygi authored Mar 04, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1809 cba15fb0-1239-40c8-b417-11db7ca47a34

991f54eb

02 Mar, 2016 1 commit

removed USE_MPI macros · af87fed7

Francois Gygi authored Mar 02, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1808 cba15fb0-1239-40c8-b417-11db7ca47a34

af87fed7

28 Feb, 2016 1 commit
- Added URL capability, progressive SAX parser, -all option · 48feca8c
  Francois Gygi authored Feb 28, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1807 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  48feca8c
18 Feb, 2016 1 commit

removed calls to APC library · 7b6da744

Francois Gygi authored Feb 18, 2016

git-svn-id: http://qboxcode.org/svn/qb/trunk@1806 cba15fb0-1239-40c8-b417-11db7ca47a34

7b6da744

13 Feb, 2016 1 commit

add qbox_distance.py script · 9caf6859

Francois Gygi authored Feb 13, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1805 cba15fb0-1239-40c8-b417-11db7ca47a34

9caf6859

10 Feb, 2016 1 commit

added -range option to plot scripts · 4874ad14

Francois Gygi authored Feb 10, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1804 cba15fb0-1239-40c8-b417-11db7ca47a34

4874ad14

02 Feb, 2016 1 commit

typo in help msg · ef722f1e

Francois Gygi authored Feb 02, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1803 cba15fb0-1239-40c8-b417-11db7ca47a34

ef722f1e

01 Feb, 2016 2 commits

update notes · f540904c

Francois Gygi authored Feb 01, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1802 cba15fb0-1239-40c8-b417-11db7ca47a34

f540904c

Moved sync_positions and sync_velocities calls to the AtomSet set_positions · 6e6c912a
Francois Gygi authored Feb 01, 2016
```
and set_velocities functions


git-svn-id: http://qboxcode.org/svn/qb/trunk@1801 cba15fb0-1239-40c8-b417-11db7ca47a34
```
6e6c912a

27 Jan, 2016 4 commits

rel1_63_2 · 079359e2

Francois Gygi authored Jan 27, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1798 cba15fb0-1239-40c8-b417-11db7ca47a34

079359e2

removed timer for compute_sigma, used in onpe0 section, caused hang · 5ebbeb60
Francois Gygi authored Jan 27, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1797 cba15fb0-1239-40c8-b417-11db7ca47a34
```
5ebbeb60

fixed timer name · 80464bf9

Francois Gygi authored Jan 27, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1796 cba15fb0-1239-40c8-b417-11db7ca47a34

80464bf9

rel1_63_1 · 0c486cb5

Francois Gygi authored Jan 27, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1793 cba15fb0-1239-40c8-b417-11db7ca47a34

0c486cb5

25 Jan, 2016 1 commit
- reset velocities at end of CG ionic step · 1ca11bee
  Francois Gygi authored Jan 25, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1792 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  1ca11bee
24 Jan, 2016 1 commit
- modified etotal_int convergence criterion · 349283e1
  Francois Gygi authored Jan 24, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1791 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  349283e1
20 Jan, 2016 2 commits

fixed typo in help msg. · 67b399e2

Francois Gygi authored Jan 20, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1790 cba15fb0-1239-40c8-b417-11db7ca47a34

67b399e2

updated dependencies · 8d745453

Francois Gygi authored Jan 20, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1789 cba15fb0-1239-40c8-b417-11db7ca47a34

8d745453

16 Jan, 2016 1 commit

Added timers · 71c01230

Francois Gygi authored Jan 16, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1788 cba15fb0-1239-40c8-b417-11db7ca47a34

71c01230

15 Jan, 2016 1 commit

update for rel1_63_0 · c8456e03

Francois Gygi authored Jan 15, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1785 cba15fb0-1239-40c8-b417-11db7ca47a34

c8456e03

14 Jan, 2016 2 commits
- update egap.sh script · 5fe8d706
  Francois Gygi authored Jan 14, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1783 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  5fe8d706
- Fix calculation of Mermin functional energy in etotal_int · 8a6feb7b
  Francois Gygi authored Jan 14, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1782 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  8a6feb7b
12 Jan, 2016 2 commits

Removed unused variable etotal_int_m · 332c281c

Francois Gygi authored Jan 12, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1781 cba15fb0-1239-40c8-b417-11db7ca47a34

332c281c

Harris-Foulkes estimates for etotal_int · bea47293
Francois Gygi authored Jan 12, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1780 cba15fb0-1239-40c8-b417-11db7ca47a34
```
bea47293

08 Jan, 2016 1 commit
- remove redundant lines in EnergyFunctional.C · 063f16b8
  Francois Gygi authored Jan 08, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1779 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  063f16b8
06 Jan, 2016 3 commits

added oxygen dimer test · 6da804a1

Francois Gygi authored Jan 06, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1776 cba15fb0-1239-40c8-b417-11db7ca47a34

6da804a1

updated notes · 6df1a48f

Francois Gygi authored Jan 06, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1775 cba15fb0-1239-40c8-b417-11db7ca47a34

6df1a48f

Fix output of partial_charge command · 35208557

Francois Gygi authored Jan 06, 2016

git-svn-id: http://qboxcode.org/svn/qb/trunk@1774 cba15fb0-1239-40c8-b417-11db7ca47a34

35208557

28 Dec, 2015 2 commits

update for 1.62.6 release · c9bd1e55

Francois Gygi authored Dec 28, 2015


git-svn-id: http://qboxcode.org/svn/qb/trunk@1770 cba15fb0-1239-40c8-b417-11db7ca47a34

c9bd1e55

Add spin info in partial_charge output · 25f02b60

Francois Gygi authored Dec 28, 2015


git-svn-id: http://qboxcode.org/svn/qb/trunk@1769 cba15fb0-1239-40c8-b417-11db7ca47a34

25f02b60

27 Dec, 2015 1 commit

Use dwf for preconditioning · cb862766

Francois Gygi authored Dec 27, 2015


git-svn-id: http://qboxcode.org/svn/qb/trunk@1768 cba15fb0-1239-40c8-b417-11db7ca47a34

cb862766

06 Dec, 2015 1 commit

Fix reading logic · 83b1f037

Francois Gygi authored Dec 06, 2015

removed USE_MPI macros


git-svn-id: http://qboxcode.org/svn/qb/trunk@1767 cba15fb0-1239-40c8-b417-11db7ca47a34

83b1f037

03 Dec, 2015 1 commit

Removed debug comments · 2495a47c

Francois Gygi authored Dec 03, 2015


git-svn-id: http://qboxcode.org/svn/qb/trunk@1766 cba15fb0-1239-40c8-b417-11db7ca47a34

2495a47c

02 Dec, 2015 1 commit
- Added iter_cmd and iter_cmd_period variables · ce5eae47
  Francois Gygi authored Dec 02, 2015
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1765 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  ce5eae47
01 Dec, 2015 2 commits

Fixed spin-polarized case in PartialChargeCmd.C · c91a9f9b
Francois Gygi authored Dec 01, 2015
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1764 cba15fb0-1239-40c8-b417-11db7ca47a34
```
c91a9f9b

Added partial_charge command · 165a3690

Francois Gygi authored Dec 01, 2015


git-svn-id: http://qboxcode.org/svn/qb/trunk@1763 cba15fb0-1239-40c8-b417-11db7ca47a34

165a3690

11 Nov, 2015 3 commits

update notes · bb48df30

Francois Gygi authored Nov 11, 2015

git-svn-id: http://qboxcode.org/svn/qb/trunk@1759 cba15fb0-1239-40c8-b417-11db7ca47a34

bb48df30

Reduced alpha_max to 5.0 · 2b440110

Francois Gygi authored Nov 11, 2015

Rescale alpha when displacement exceeds limit


git-svn-id: http://qboxcode.org/svn/qb/trunk@1758 cba15fb0-1239-40c8-b417-11db7ca47a34

2b440110

Added MPI barriers for more accurate timing. · 3549436b

Francois Gygi authored Nov 11, 2015

Added print of grid sizes.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1757 cba15fb0-1239-40c8-b417-11db7ca47a34

3549436b

10 Nov, 2015 1 commit
- fix reset_vcm in randomize_velocities · 48ada5bf
  Francois Gygi authored Nov 10, 2015
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1756 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  48ada5bf
03 Nov, 2015 1 commit
- remove omp pragma to avoid race condition · b9d75cbd
  Francois Gygi authored Nov 03, 2015
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1755 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  b9d75cbd