Commits · 514bca2ba8efab2756dc46a55c18e03589d87aa0 · qbox / qbox-public

07 Mar, 2006 11 commits
- changed namespace to fpmd · 514bca2b
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@435 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 07, 2006
  514bca2b Browse Files
- changed namespace to fpmd · a08d0abe
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@434 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 07, 2006
  a08d0abe Browse Files
- rel1_27_1 · 94b34632
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@432 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 07, 2006
  94b34632 Browse Files
- updated qbox header · 07bd51e0
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git-svn-id: http://qboxcode.org/svn/qb/trunk@431 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 07, 2006
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- update to comply with SlaterDet interface · 9d51b6eb
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git-svn-id: http://qboxcode.org/svn/qb/trunk@430 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 07, 2006
  9d51b6eb Browse Files
- test that enough nodes are present before calling ctor · dfcfb152
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git-svn-id: http://qboxcode.org/svn/qb/trunk@429 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 07, 2006
  dfcfb152 Browse Files
- debugged single-node version · 6eda1b90
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@428 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 07, 2006
  6eda1b90 Browse Files
- debugged allocation calls in single-node version · e10f14b2
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@427 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 07, 2006
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- updated dependences for testSlaterDet · 07047c3d
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git-svn-id: http://qboxcode.org/svn/qb/trunk@426 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 07, 2006
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- added debug msg in ContextRep ctor · 68114a22
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git-svn-id: http://qboxcode.org/svn/qb/trunk@425 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 07, 2006
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- avoid unnecessary operation in sync function for single-node version · 9c385f33
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@424 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 07, 2006
  9c385f33 Browse Files
16 Sep, 2005 4 commits
- Redesign of constraints. · b305d27b
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git-svn-id: http://qboxcode.org/svn/qb/trunk@422 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Sep 16, 2005
  b305d27b Browse Files
- Removed ListConstraintCmd command. · 3dcc6e96
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git-svn-id: http://qboxcode.org/svn/qb/trunk@421 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Sep 16, 2005
  3dcc6e96 Browse Files
- Use value of CHOLESKY_REMAP macro (if defined) to set size of square context. · 2d5c4da3
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@420 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Sep 16, 2005
  2d5c4da3 Browse Files
- corrected allocation for case where ndofs!=3*natoms (constraints) · ff224489
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@419 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Sep 16, 2005
  ff224489 Browse Files
27 Jun, 2005 19 commits
- rel 1.26.0 · 61b546ab
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@417 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 27, 2005
  61b546ab Browse Files
- release 1.26.0 · a693050d
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git-svn-id: http://qboxcode.org/svn/qb/trunk@416 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 27, 2005
  a693050d Browse Files
- New functions for AtomSet manipulation and measurement. · bf678ace
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@415 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 27, 2005
  bf678ace Browse Files
- New constraint-related functions · 8836760a
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@414 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 27, 2005
  8836760a Browse Files
- new IonicStepper logic. · 9b68a022
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@413 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 27, 2005
  9b68a022 Browse Files
- Added functions for constraints. · 22f55599
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@412 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 27, 2005
  22f55599 Browse Files
- Added constructor from (double*) pointer. · b0926c38
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@411 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 27, 2005
  b0926c38 Browse Files
- new functions for constraints. new sync function. · 06946ab9
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@410 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 27, 2005
  06946ab9 Browse Files
- added Species.h header. · 6ed4b450
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@409 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 27, 2005
  6ed4b450 Browse Files
- remove taum (unused). added Species.h header. · 4adaecf4
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@408 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 27, 2005
  4adaecf4 Browse Files
- removed taum (unused). · 55b74d98
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@407 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 27, 2005
  55b74d98 Browse Files
- new IonicStepper logic including constraints. · 75b770f5
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@406 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 27, 2005
  75b770f5 Browse Files
- added constraint set · 1bcfb529
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@405 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 27, 2005
  1bcfb529 Browse Files
- added Species.h header · dc1f78aa
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@404 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 27, 2005
  dc1f78aa Browse Files
- added Species header include. · 49b76513
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@403 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 27, 2005
  49b76513 Browse Files
- added constraint commands · 9c9a5932
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git-svn-id: http://qboxcode.org/svn/qb/trunk@402 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 27, 2005
  9c9a5932 Browse Files
- *** empty log message *** · 7ca6a38e
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@401 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 27, 2005
  7ca6a38e Browse Files
- extract elements in xyShow format · 93a23f18
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git-svn-id: http://qboxcode.org/svn/qb/trunk@400 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 27, 2005
  93a23f18 Browse Files
- changed to make simple extraction (xml2xy does extraction in xyShow format). · 0ae59770
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@399 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 27, 2005
  0ae59770 Browse Files
31 May, 2005 3 commits

randomize: return if basis is zero · 3983d5dd
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git-svn-id: http://qboxcode.org/svn/qb/trunk@398 cba15fb0-1239-40c8-b417-11db7ca47a34
```
Francois Gygi committed May 31, 2005
3983d5dd Browse Files

typo · 7d43498f


git-svn-id: http://qboxcode.org/svn/qb/trunk@397 cba15fb0-1239-40c8-b417-11db7ca47a34

committed May 31, 2005

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corrected spline BC · 84b5c4d3


git-svn-id: http://qboxcode.org/svn/qb/trunk@396 cba15fb0-1239-40c8-b417-11db7ca47a34

committed May 31, 2005

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29 Apr, 2005 3 commits
- rel1_25_0 · eb86655a
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@394 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 29, 2005
  eb86655a Browse Files
- add net_charge variable · 0ebcb5ab
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@393 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 29, 2005
  0ebcb5ab Browse Files
- redefine condition for computing eigenvectors · 4ec9172b
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@392 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 29, 2005
  4ec9172b Browse Files