Commits · 783c2a3d6c72f329bd5877149b24b3a93a24a947 · qbox / qbox-public

08 Sep, 2008 1 commit
- removed trailing blanks · 783c2a3d
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@644 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Sep 08, 2008
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06 Sep, 2008 2 commits

rel1_44_3 · 62391171


git-svn-id: http://qboxcode.org/svn/qb/trunk@643 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Sep 06, 2008

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added include <cstring> · fcb2cae9
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@642 cba15fb0-1239-40c8-b417-11db7ca47a34
```
Francois Gygi committed Sep 06, 2008
fcb2cae9 Browse Files

13 Aug, 2008 4 commits
- rel1_44_2 · e884aa71
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@640 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 13, 2008
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- rel1_44_2 · 98d36f0d
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@639 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 13, 2008
  98d36f0d Browse Files
- added copyright header · ff4d6a89
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@638 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 13, 2008
  ff4d6a89 Browse Files
- Fixed calculation of Esr and Esr stress for cases where the unit cell is · b5800951
```
small compared to rcps.


git-svn-id: http://qboxcode.org/svn/qb/trunk@636 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 13, 2008
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18 Jun, 2008 4 commits
- increased precision of kpoint weight in sample file · 4c73e538
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@634 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 18, 2008
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- rel1_44_0 · 7069be09
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@633 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 18, 2008
  7069be09 Browse Files
- Fixed compatibility problem with older version for reading samples with · 2aefe0d7
```
smaller grid sizes.


git-svn-id: http://qboxcode.org/svn/qb/trunk@632 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 18, 2008
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- cleaned up makefiles · 69269823
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@631 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 18, 2008
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15 Jun, 2008 3 commits
- rel1_43_5 · 089027c3
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@629 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 15, 2008
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- modified safe enclosing domain to have same grid size for any k-point · 11bf08a3
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@628 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 15, 2008
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- Modified output for ground-state only calculations (niter=0) · a929bbdc
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@627 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 15, 2008
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06 Jun, 2008 7 commits
- rel1_43_4 · 9eb81db2
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@625 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 06, 2008
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- link some libs statically to improve exec portability · fc529984
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@624 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 06, 2008
  fc529984 Browse Files
- removed unneeded calls to resize in add_kpoint · c26ecc21
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@623 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 06, 2008
  c26ecc21 Browse Files
- fixed reading of samples with both real and complex wfs, varying sizes. · d65f7bfb
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@622 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 06, 2008
  d65f7bfb Browse Files
- modified FFT sizes to have same sizes independent of the kpoint · 58406789
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@621 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 06, 2008
  58406789 Browse Files
- fixed reading for samples having both real and complex wfs, with varying sizes. · d157f97d
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@620 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 06, 2008
  d157f97d Browse Files
- fixed comment · 705ec60b
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@619 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 06, 2008
  705ec60b Browse Files
23 May, 2008 6 commits
- rel1_43_3 · 516a20fc
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@617 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 23, 2008
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- *** empty log message *** · 57bede9d
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@616 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 23, 2008
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- static link to libgfortran to improve portability of executable. · 215cc253
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@615 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 23, 2008
  215cc253 Browse Files
- modified allocation in add_kpoint to avoid O(nkp**2) time · 13d0ebdd
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@614 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 23, 2008
  13d0ebdd Browse Files
- fixed sign of torsion angle · 057ddb96
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@613 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 23, 2008
  057ddb96 Browse Files
- fixed const-ness of some members · e9f5cfb7
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@612 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 23, 2008
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21 Apr, 2008 1 commit
- updated description of rel1_43_2 · f6791fd6
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@610 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 21, 2008
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18 Apr, 2008 3 commits
- rel1_43_2 · be7d01a1
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@609 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 18, 2008
  be7d01a1 Browse Files
- Removed dependency on SharedFilePtr.h · 91b49147
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@608 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 18, 2008
  91b49147 Browse Files
- Reimplemented parallel write using less memory. · e27c3c22
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@607 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 18, 2008
  e27c3c22 Browse Files
15 Apr, 2008 3 commits
- rel1_43_1 · bb5d61a1
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@605 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 15, 2008
  bb5d61a1 Browse Files
- implement parallel I/O using SharedFilePtr · 9bf1a28a
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@604 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 15, 2008
  9bf1a28a Browse Files
- fixed initialization of ekin_ion, temp_ion. · 89f62460
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@603 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 15, 2008
  89f62460 Browse Files
11 Apr, 2008 2 commits
- rel1_43_0 · 9563495d
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@601 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 11, 2008
  9563495d Browse Files
- implemented parallel write using individual MPI file pointers · f0efc637
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@600 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 11, 2008
  f0efc637 Browse Files
09 Apr, 2008 2 commits
- rel1_42_0 · e99375c8
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@598 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 09, 2008
  e99375c8 Browse Files
- Dynamic resizing of basis or nst preserving wf information · 0113688c
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@597 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 09, 2008
  0113688c Browse Files
06 Apr, 2008 2 commits
- rel1_41_0 · d58fe6e0
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@595 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 06, 2008
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- reverted to simple SD algorithm usins dt^2/mass · ac685f95
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@594 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 06, 2008
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