Commits · a929bbdca458c7cbca52d0d6ba889544fbcfba44 · qbox / qbox-public

15 Jun, 2008 1 commit
- 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
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- 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
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- 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
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- 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
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- fixed comment · 705ec60b
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@619 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 06, 2008
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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
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- 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
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- 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
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- 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
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- 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
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- 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
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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
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- 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
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- 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
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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
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- 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
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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
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- 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
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06 Apr, 2008 4 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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- steepest descent with line minimization · 0797b6b3
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@593 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 06, 2008
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- conjugate gradient ionic stepper · df62fad8
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@592 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 06, 2008
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05 Apr, 2008 2 commits
- Removed redundant printout of unitcell · dfb790bd
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@591 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 05, 2008
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- Line minimizer class · 2bbee1a3
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@590 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 05, 2008
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26 Mar, 2008 1 commit

rel1_40_0 · dafe9852


git-svn-id: http://qboxcode.org/svn/qb/trunk@588 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Mar 26, 2008

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21 Mar, 2008 7 commits

rel1_39_0 · b7dcff3a


git-svn-id: http://qboxcode.org/svn/qb/trunk@586 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Mar 21, 2008

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Removed wf extrapolation using previous wf velocity at first step. Removed… · 7eb59d39

Removed wf extrapolation using previous wf velocity at first step. Removed calculation of wf velocity at end. wf velocity used only within BO steps, not saved at end.


git-svn-id: http://qboxcode.org/svn/qb/trunk@585 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Mar 21, 2008

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Added fold_in_ws command · 24b9a1f8
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@584 cba15fb0-1239-40c8-b417-11db7ca47a34
```
Francois Gygi committed Mar 21, 2008
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Changed validation scheme to Val_Auto to allow successful parsing in the absence… · f978eef7

Changed validation scheme to Val_Auto to allow successful parsing in the absence of a local copy of sample.xsd or species.xsd. Warning message is printed if files are not found.


git-svn-id: http://qboxcode.org/svn/qb/trunk@583 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Mar 21, 2008

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Removed psda_enhancement_factor · 4114f6e6
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@582 cba15fb0-1239-40c8-b417-11db7ca47a34
```
Francois Gygi committed Mar 21, 2008
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Fixed collision probability in LOWE and ANDERSEN thermostats · 449cb97a
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@581 cba15fb0-1239-40c8-b417-11db7ca47a34
```
Francois Gygi committed Mar 21, 2008
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Added fold_in_ws member · 9cf1a9d1
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@580 cba15fb0-1239-40c8-b417-11db7ca47a34
```
Francois Gygi committed Mar 21, 2008
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07 Mar, 2008 1 commit

Updated description · 275e8c36


git-svn-id: http://qboxcode.org/svn/qb/trunk@579 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Mar 07, 2008

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