Commits · 52ba2abde794664eb56be7adb05939698d81be61 · qbox / qbox-public

23 Sep, 2014 1 commit

fixed calculation with lower part of matrix. · 52ba2abd

added calculation using symmetrized matrix.
added calculation of eigenvectors.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1543 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Sep 23, 2014

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17 Sep, 2014 1 commit

Fixed use of lower part of the dynamical matrix. · 53094b88

Added use of the symmetrized dynamical matrix.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1542 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Sep 17, 2014

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16 Sep, 2014 1 commit
- updated help message for -spin option · 7a1a341e
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1539 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Sep 16, 2014
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07 Sep, 2014 1 commit
- added -spin argument to plot command · 2fc31244
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1537 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Sep 07, 2014
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28 Aug, 2014 1 commit
- truncated long comment line · 9b98eb79
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1525 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 28, 2014
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23 Aug, 2014 4 commits
- removed unneeded parentheses · dc307905
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1514 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 23, 2014
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- fixed deprecated use of char* · f87aa570
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1513 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 23, 2014
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- remove trailing blanks · 4cb310a1
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1510 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 23, 2014
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- r1506 update · 3f5467cd
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1509 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 23, 2014
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19 Aug, 2014 1 commit
- fixed typo in include guard macro · b0a0fefe
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1506 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 19, 2014
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09 Aug, 2014 1 commit

Added trim tolerance · 3df32b17

git-svn-id: http://qboxcode.org/svn/qb/trunk@1505 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Aug 09, 2014

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20 Jun, 2014 3 commits

rel1_60_2 · b7a18209


git-svn-id: http://qboxcode.org/svn/qb/trunk@1504 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Jun 20, 2014

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revert to 1.60.0 use of matrix transformation. · 96200d56

change value of initial alpha


git-svn-id: http://qboxcode.org/svn/qb/trunk@1503 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Jun 20, 2014

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activate debug print, fix include typo · 528720db
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1502 cba15fb0-1239-40c8-b417-11db7ca47a34
```
Francois Gygi committed Jun 20, 2014
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08 Jun, 2014 1 commit

rel1_60_1 · 7de1a738


git-svn-id: http://qboxcode.org/svn/qb/trunk@1461 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Jun 08, 2014

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02 May, 2014 7 commits
- fixed typo in dynmat arguments · ff1ef928
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1460 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 02, 2014
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- use LAPACK function dsyev · c43c9ee1
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1459 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 02, 2014
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- use LAPACK function dsyev · c688e23a
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1458 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 02, 2014
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- fixed source path · 0fc8d558
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1457 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 02, 2014
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- fixed scalapack call · 82a3d2ef
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1456 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 02, 2014
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- fixed deprecated use of char* · 4c8394c6
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1455 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 02, 2014
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- fixed deprecated use of char* · 91520e51
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1454 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 02, 2014
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24 Apr, 2014 1 commit
- Modified output: print MSD value only, not step index · 9e542061
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1453 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 24, 2014
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09 Apr, 2014 1 commit
- add multifile functionality · b550b87c
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1452 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 09, 2014
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18 Mar, 2014 1 commit
- fix alpha_PBE0 use in XCPotential · 2ec8827e
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1444 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 18, 2014
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17 Mar, 2014 2 commits
- alpha_PBE0 variable · 3509a20b
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1439 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 17, 2014
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- added alpha_PBE0 variable · 9d9a44f4
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1435 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 17, 2014
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25 Feb, 2014 2 commits
- upf2qso translation program · 5d871973
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1434 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Feb 25, 2014
  5d871973 Browse Files
- upf2qso translation program · a48d8450
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1433 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Feb 25, 2014
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06 Feb, 2014 2 commits

Added scf_tol variable · 4ab18ebd


git-svn-id: http://qboxcode.org/svn/qb/trunk@1429 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Feb 06, 2014

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1.58.0 update · 4740e2eb


git-svn-id: http://qboxcode.org/svn/qb/trunk@1428 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Feb 06, 2014

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10 Jan, 2014 1 commit

added -last option · 945ae12a

git-svn-id: http://qboxcode.org/svn/qb/trunk@1425 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Jan 10, 2014

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05 Dec, 2013 5 commits
- added utility shell script · 9f2b5750
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1419 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Dec 05, 2013
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- added plot scripts · b7768b66
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1418 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Dec 05, 2013
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- updated for multiple input files · 97f42347
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1417 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Dec 05, 2013
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- modified to first fold atoms into the WS cell · cb6d8a38
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1416 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Dec 05, 2013
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- reorganized utility scripts · 82b152b6
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1415 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Dec 05, 2013
  82b152b6 Browse Files
06 Nov, 2013 3 commits
- rel1_57_15 candidate · 755db8fc
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1410 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 06, 2013
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- Fixed coeffs of divergent terms for empty states · d200cb0c
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1409 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 06, 2013
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- update notes · 37e230a2
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1408 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 06, 2013
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