Commits · db37d737c8d7e20321b2131192b92ae8414eff2d · qbox / qbox-public

07 Sep, 2011 5 commits

git-svn-id: http://qboxcode.org/svn/qb/trunk@968 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Sep 07, 2011

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trailing blanks · ba7a9c30

git-svn-id: http://qboxcode.org/svn/qb/trunk@967 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Sep 07, 2011

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removed use of inner_product · 24f7991c
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@966 cba15fb0-1239-40c8-b417-11db7ca47a34
```
Francois Gygi committed Sep 07, 2011
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trailing blanks · 7e897a56

git-svn-id: http://qboxcode.org/svn/qb/trunk@965 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Sep 07, 2011

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trailing blanks · 74b7d44d


git-svn-id: http://qboxcode.org/svn/qb/trunk@964 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Sep 07, 2011

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30 Aug, 2011 4 commits
- synchronize atomset if cell moves · 238afbbb
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git-svn-id: http://qboxcode.org/svn/qb/trunk@961 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 30, 2011
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- synchronize atomset if cell moves · b7328743
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@960 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 30, 2011
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- added unit cell synchronization in sync() · 6f6578f3
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git-svn-id: http://qboxcode.org/svn/qb/trunk@959 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 30, 2011
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- Rewrite of CellStepper class hierarchy, CGOptimizer, LineMinimizer · 9b8446de
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git-svn-id: http://qboxcode.org/svn/qb/trunk@957 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 30, 2011
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25 Aug, 2011 1 commit

added natoms_ · 4b7df8f4


git-svn-id: http://qboxcode.org/svn/qb/trunk@956 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Aug 25, 2011

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21 Aug, 2011 1 commit
- rewrite CG optimization using Fletcher-Reeves formula · 55a6fe5e
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git-svn-id: http://qboxcode.org/svn/qb/trunk@955 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 21, 2011
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08 Aug, 2011 1 commit

fixed comments · 21e7ad98


git-svn-id: http://qboxcode.org/svn/qb/trunk@954 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Aug 08, 2011

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06 Aug, 2011 3 commits
- add zgeru,zgerc · 5751e9b0
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git-svn-id: http://qboxcode.org/svn/qb/trunk@946 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 06, 2011
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- cleanup geru, gerc ifdefs · ad3bfda8
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git-svn-id: http://qboxcode.org/svn/qb/trunk@945 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 06, 2011
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- lapiv, geru, gerc only available in SCALAPACK at this point · 64273c3f
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@944 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 06, 2011
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05 Aug, 2011 1 commit

Fixed CG algorithm. · 4d9cca0e


git-svn-id: http://qboxcode.org/svn/qb/trunk@941 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Aug 05, 2011

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01 Aug, 2011 2 commits
- added ifdef SCALAPACK for lapiv functions · af96b782
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git-svn-id: http://qboxcode.org/svn/qb/trunk@940 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 01, 2011
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- added missing #include · f0549ac7
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@939 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 01, 2011
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09 Jun, 2011 2 commits

removed CVS Id · 65624432


git-svn-id: http://qboxcode.org/svn/qb/trunk@925 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Jun 09, 2011

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Fixed bug 26: failure to build basis when using k-point near the BZ · 7100c85b

boundary with FCC cell.
http://fpmd.ucdavis.edu/bugs/show_bug.cgi?id=26


git-svn-id: http://qboxcode.org/svn/qb/trunk@924 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Jun 09, 2011

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04 Jun, 2011 2 commits
- Added CG cell stepper to optimize atomic positions and cell simultaneously. · 2a0615be
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git-svn-id: http://qboxcode.org/svn/qb/trunk@918 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 04, 2011
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- whitespace · fc311633
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@917 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 04, 2011
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31 May, 2011 1 commit

cleanup white space · 492453b1


git-svn-id: http://qboxcode.org/svn/qb/trunk@916 cba15fb0-1239-40c8-b417-11db7ca47a34

committed May 31, 2011

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29 May, 2011 2 commits

SlaterDet::init: modify to cover the case of small basis set on many tasks, · 0f9026aa

where ismallest > basis_->localsize.
Partial fix of bug 25.


git-svn-id: http://qboxcode.org/svn/qb/trunk@915 cba15fb0-1239-40c8-b417-11db7ca47a34

committed May 29, 2011

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Fix SlaterDet::init so it can deal correctly with the case where there · e9b65866

are fewer rods in the basis set than tasks in a process column.
Partial fix of bug 25.


git-svn-id: http://qboxcode.org/svn/qb/trunk@914 cba15fb0-1239-40c8-b417-11db7ca47a34

committed May 29, 2011

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08 May, 2011 1 commit
- Define cell volume as fabs(a0*(a1^a2)) · 967bd17d
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git-svn-id: http://qboxcode.org/svn/qb/trunk@913 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 08, 2011
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04 May, 2011 1 commit

Limit the number of iterations in bracketing mode to 4. · 30d854df

This is necessary to avoid situations where the algorithm remains
stuck in bracketing mode due to an inaccurated derivative at the
end point.


git-svn-id: http://qboxcode.org/svn/qb/trunk@912 cba15fb0-1239-40c8-b417-11db7ca47a34

committed May 04, 2011

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09 Apr, 2011 1 commit

remove VNW functional · a644c8d3


git-svn-id: http://qboxcode.org/svn/qb/trunk@907 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Apr 09, 2011

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08 Apr, 2011 4 commits

rel1_53_0 · 39bc1e46


git-svn-id: http://qboxcode.org/svn/qb/trunk@904 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Apr 08, 2011

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add rseed command · f4fb1663


git-svn-id: http://qboxcode.org/svn/qb/trunk@903 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Apr 08, 2011

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rseed command · 0d063203


git-svn-id: http://qboxcode.org/svn/qb/trunk@902 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Apr 08, 2011

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reintroduced wf extrapolation for nite>1 · 14324a17
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@901 cba15fb0-1239-40c8-b417-11db7ca47a34
```
Francois Gygi committed Apr 08, 2011
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02 Apr, 2011 1 commit
- Added complex eigenproblem · c25c7791
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@900 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 02, 2011
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01 Apr, 2011 1 commit
- Added IntegerMatrix, permutations · 38aa814d
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@899 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 01, 2011
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17 Mar, 2011 2 commits
- removed unused var · cda6e3e5
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git-svn-id: http://qboxcode.org/svn/qb/trunk@898 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 17, 2011
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- moved header dependencies to .C file · 6d5c1e97
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git-svn-id: http://qboxcode.org/svn/qb/trunk@897 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 17, 2011
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01 Mar, 2011 2 commits
- added #include <cstring> for memset · eae40129
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git-svn-id: http://qboxcode.org/svn/qb/trunk@888 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 01, 2011
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- added #include <cstring> for memset · 2e03df32
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@887 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 01, 2011
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26 Feb, 2011 1 commit

formatting · e1c0f4e3


git-svn-id: http://qboxcode.org/svn/qb/trunk@886 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Feb 26, 2011

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24 Feb, 2011 1 commit
- Check that only the k=0 point is used · 4e0d3995
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@883 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Feb 24, 2011
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