Commits · 58ecd90878513c806b2cde534e001366cb5df1ef · qbox / qbox-public

29 Aug, 2015 1 commit

Fix bug in the implementation of the f projectors for · 2ce38dd8

semilocal norm conserving pseudopotentials


git-svn-id: http://qboxcode.org/svn/qb/trunk@1733 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Aug 29, 2015

2ce38dd8 Browse File

12 Aug, 2015 1 commit

Use 12 digit precision in print() to ensure accurate transmission · a7583469

of the serialized Species data in SpeciesReader. The smaller 
precision used previously (see r1388) introduced an error in 
<etotal> of about 1.e-7 Hartree.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1720 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Aug 12, 2015

a7583469 Browse File

06 Aug, 2015 1 commit

merge trunk as of 1709 · b0988af9


git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1710 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Aug 06, 2015

b0988af9 Browse File

28 Jul, 2015 1 commit
- increase precision of output · 70f8bdf7
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1707 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jul 28, 2015
  70f8bdf7 Browse File
27 Jul, 2015 1 commit
- test only if deltar positive · d14ce744
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1706 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jul 27, 2015
  d14ce744 Browse File
15 May, 2015 1 commit
- merge --reintegrate of oncv branch into trunk · 26449546
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1673 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 15, 2015
  26449546 Browse File
02 Jan, 2015 1 commit

merge trunk into efield branch · 235f09b4


git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1622 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Jan 02, 2015

235f09b4 Browse File

17 Oct, 2013 1 commit
- Fix for case of missing radial function in species file (e.g. BHS potentials) · b05f8361
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1395 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Oct 17, 2013
  b05f8361 Browse File
03 Oct, 2013 1 commit

Modified to ensure that the print function outputs exactly what is read in · 4e233f3c

the potential input file. This guarantees exact reproducibility after reloading
a sample.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1388 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Oct 03, 2013

4e233f3c Browse File

17 Mar, 2013 1 commit
- redesign of SampleReader for nspin=2 · 825c64b3
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1275 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 17, 2013
  825c64b3 Browse File
20 Feb, 2010 2 commits

adjust print format · 4d93cdec


git-svn-id: http://qboxcode.org/svn/qb/trunk@765 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Feb 20, 2010

4d93cdec Browse File

rel1_51_0 · c6074490


git-svn-id: http://qboxcode.org/svn/qb/trunk@764 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Feb 20, 2010

c6074490 Browse File

01 May, 2009 1 commit
- modified calculation of ndft: size of radial fft grid. · 33662f63
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@693 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 01, 2009
  33662f63 Browse File
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
  783c2a3d Browse File
13 Aug, 2008 1 commit

added copyright header · ff4d6a89


git-svn-id: http://qboxcode.org/svn/qb/trunk@638 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Aug 13, 2008

ff4d6a89 Browse File

29 Nov, 2007 1 commit

Fixed comments · 79acfa53


git-svn-id: http://qboxcode.org/svn/qb/trunk@548 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Nov 29, 2007

79acfa53 Browse File

19 Oct, 2007 1 commit
- removed trailing blanks in *.[Ch] *.mk Makefile · ce7baae5
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@515 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Oct 19, 2007
  ce7baae5 Browse File
30 Sep, 2007 1 commit

added phi function · b3b25b6a


git-svn-id: http://qboxcode.org/svn/qb/trunk@507 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Sep 30, 2007

b3b25b6a Browse File

14 Aug, 2007 1 commit

adjust cout state · 1d726db8


git-svn-id: http://qboxcode.org/svn/qb/trunk@499 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Aug 14, 2007

1d726db8 Browse File

13 Aug, 2007 1 commit
- modif to use new sinft, spline · aea8b9f5
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@496 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 13, 2007
  aea8b9f5 Browse File
13 May, 2006 1 commit
- removed xlink namespace for href · 7c76f0ea
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@443 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 13, 2006
  7c76f0ea Browse File
31 May, 2005 1 commit

corrected spline BC · 84b5c4d3


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

committed May 31, 2005

84b5c4d3 Browse File

02 Oct, 2003 1 commit
- Remove obsolete comment · 161ff8ba
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@101 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Oct 02, 2003
  161ff8ba Browse File