Commits · 506fdba5b6317a8cd283f6236e77f427a8440bb9 · qbox / qbox-public

29 Jun, 2009 1 commit
- modified API for future implementation of PBE0 · 506fdba5
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@703 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 29, 2009
  506fdba5 Browse Files
15 May, 2009 6 commits
- rel1_47_1 · 42acafe5
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@701 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 15, 2009
  42acafe5 Browse Files
- Allow resetting emass to zero · b2912abe
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@700 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 15, 2009
  b2912abe Browse Files
- Corrected calculation of ionic kinetic energy for use with constraints · 494c3a04
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@699 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 15, 2009
  494c3a04 Browse Files
- Added counting of blocked dofs in constraints · a89be473
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@698 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 15, 2009
  a89be473 Browse Files
- cleaned up formatting · ff6b74e2
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@697 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 15, 2009
  ff6b74e2 Browse Files
- removed unneeded ifdef/endif · df74ec91
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@696 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 15, 2009
  df74ec91 Browse Files
01 May, 2009 2 commits
- rel1_47_0 · 5055f213
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@694 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 01, 2009
  5055f213 Browse Files
- modified calculation of ndft: size of radial fft grid. · 33662f63
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@693 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 01, 2009
  33662f63 Browse Files
30 Apr, 2009 7 commits
- position constraint to lock atoms · 8d3b1ab7
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@692 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 30, 2009
  8d3b1ab7 Browse Files
- Blocked MD dynamics · bc5c618e
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@691 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 30, 2009
  bc5c618e Browse Files
- modif for compatibility with Xerces 3. · 17d37371
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@690 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 30, 2009
  17d37371 Browse Files
- removed tabs. · acd5034b
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@689 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 30, 2009
  acd5034b Browse Files
- Added position constraint. Cleaned up error checking. · bde3868d
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@688 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 30, 2009
  bde3868d Browse Files
- Added position constraint. Added reset of velocity to enforce operation. · be18ade7
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@687 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 30, 2009
  be18ade7 Browse Files
- Added BMD option · 82643b06
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@686 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 30, 2009
  82643b06 Browse Files
08 Mar, 2009 6 commits
- rel1_46_0 · 8ae210ec
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@684 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 08, 2009
  8ae210ec Browse Files
- Added charge_mix_ndim variable. · 0baddf85
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@683 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 08, 2009
  0baddf85 Browse Files
- White space. · a5dfe7f9
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@682 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 08, 2009
  a5dfe7f9 Browse Files
- Added charge_mix_ndim variable for multidimensional Anderson acceleration of charge mixing. · ae04ccce
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@681 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 08, 2009
  ae04ccce Browse Files
- Implemented multidimensional Anderson acceleration. · f45b5044
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@680 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 08, 2009
  f45b5044 Browse Files
- ChargeMixNdim: maximum dimension of subspace used in Anderson acceleration of charge mixing. · 602e7022
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@679 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 08, 2009
  602e7022 Browse Files
04 Dec, 2008 5 commits

Set echo off in server mode. · f39c7a69
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@677 cba15fb0-1239-40c8-b417-11db7ca47a34
```
Francois Gygi committed Dec 04, 2008
f39c7a69 Browse Files
use threads. use xerces 2.8.0. · ce4afeeb
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@676 cba15fb0-1239-40c8-b417-11db7ca47a34
```
Francois Gygi committed Dec 04, 2008
ce4afeeb Browse Files


git-svn-id: http://qboxcode.org/svn/qb/trunk@675 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Dec 04, 2008

e5f9f289 Browse Files

rel1_45_3 · cac14003


git-svn-id: http://qboxcode.org/svn/qb/trunk@674 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Dec 04, 2008

cac14003 Browse Files

Server mode accepts multi-line input files. · 151fdb3f

Output in server mode is a valid XML fragment.
Use <inputfile>.lock file for synchronization.


git-svn-id: http://qboxcode.org/svn/qb/trunk@673 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Dec 04, 2008

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14 Nov, 2008 8 commits
- rel1_45_2 · c7c71f05
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@671 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 14, 2008
  c7c71f05 Browse Files
- cleaned up destructors · 00520c57
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@670 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 14, 2008
  00520c57 Browse Files
- trailing blanks · 47a857e2
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@669 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 14, 2008
  47a857e2 Browse Files
- implementation of -server option · 31690a44
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@668 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 14, 2008
  31690a44 Browse Files
- added PARALLEL_FS macro · 591a2a39
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@667 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 14, 2008
  591a2a39 Browse Files
- removed double copyright header · f50f7d0a
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@666 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 14, 2008
  f50f7d0a Browse Files
- fixed typo in help msg · 1c0f8cba
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@665 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 14, 2008
  1c0f8cba Browse Files
- Cleaned up destructors and virtual destructors · 1c779894
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@664 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 14, 2008
  1c779894 Browse Files
26 Sep, 2008 2 commits

cleaned up notes · 0d42924a


git-svn-id: http://qboxcode.org/svn/qb/trunk@662 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Sep 26, 2008

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rel1_45_1 · 693f1d67


git-svn-id: http://qboxcode.org/svn/qb/trunk@661 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Sep 26, 2008

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15 Sep, 2008 3 commits
- rel1_45_0 · ef97aa3a
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@659 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Sep 15, 2008
  ef97aa3a Browse Files
- removed blanks · 9e0adabf
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@658 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Sep 15, 2008
  9e0adabf Browse Files
- fixed calculation of cell correction from stress tensor. · 5ad1afa7
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@657 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Sep 15, 2008
  5ad1afa7 Browse Files