01 Feb, 2016 1 commit
- Moved sync_positions and sync_velocities calls to the AtomSet set_positions · 6e6c912a
  Francois Gygi authored 9 years ago
```
and set_velocities functions


git-svn-id: http://qboxcode.org/svn/qb/trunk@1801 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  6e6c912a
25 Jan, 2016 1 commit
- reset velocities at end of CG ionic step · 1ca11bee
  Francois Gygi authored 9 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1792 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  1ca11bee
11 Nov, 2015 1 commit

Reduced alpha_max to 5.0 · 2b440110

Francois Gygi authored 9 years ago

Rescale alpha when displacement exceeds limit


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

2b440110

29 Sep, 2011 2 commits

added bounds to alpha, beta · 330e2d17

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1009 cba15fb0-1239-40c8-b417-11db7ca47a34

330e2d17

add debug activation · 11e562ef

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1005 cba15fb0-1239-40c8-b417-11db7ca47a34

11e562ef

18 Sep, 2011 1 commit
- synchronize positions and velocities · a39e7450
  Francois Gygi authored 13 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@990 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  a39e7450
11 Sep, 2011 1 commit
- enforce compatibility of forces with constraints · 70f786e1
  Francois Gygi authored 13 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@979 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  70f786e1
30 Aug, 2011 1 commit
- Rewrite of CellStepper class hierarchy, CGOptimizer, LineMinimizer · 9b8446de
  Francois Gygi authored 13 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@957 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  9b8446de
21 Aug, 2011 1 commit
- rewrite CG optimization using Fletcher-Reeves formula · 55a6fe5e
  Francois Gygi authored 13 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@955 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  55a6fe5e
08 Sep, 2008 1 commit

removed trailing blanks · 783c2a3d

Francois Gygi authored 16 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@644 cba15fb0-1239-40c8-b417-11db7ca47a34

783c2a3d

13 Aug, 2008 1 commit

added copyright header · ff4d6a89

Francois Gygi authored 16 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@638 cba15fb0-1239-40c8-b417-11db7ca47a34

ff4d6a89

06 Apr, 2008 1 commit

conjugate gradient ionic stepper · df62fad8

Francois Gygi authored 17 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@592 cba15fb0-1239-40c8-b417-11db7ca47a34

df62fad8

26 Mar, 2008 1 commit

rel1_40_0 · dafe9852

Francois Gygi authored 17 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@588 cba15fb0-1239-40c8-b417-11db7ca47a34

dafe9852

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