Commits · b7027daf60df9d0016b950b2a1c90bb361b0df7b · qbox / qbox-public

03 Sep, 2016 1 commit

Francois Gygi authored Sep 03, 2016

git-svn-id: http://qboxcode.org/svn/qb/trunk@1883 cba15fb0-1239-40c8-b417-11db7ca47a34

b7027daf

01 Sep, 2016 1 commit
- Add qbox_eig.py: extract eigenvalues from output · 4e6fee3f
  Francois Gygi authored Sep 01, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1881 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  4e6fee3f
18 Aug, 2016 1 commit
- Fix k-point weight in calculation of etotal_int · e18cc6c0
  Francois Gygi authored Aug 18, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1871 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  e18cc6c0
17 Aug, 2016 1 commit

fix redefinition of k variable in loop · 214b40d4

Francois Gygi authored Aug 17, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1870 cba15fb0-1239-40c8-b417-11db7ca47a34

214b40d4

13 Aug, 2016 1 commit
- Removed blanks from timing name attribute to enable XPath extraction. · 58ecd908
  Francois Gygi authored Aug 13, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1869 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  58ecd908
06 Aug, 2016 4 commits

Moved execution of iter_cmd to where r0,v0,f0 are consistent. · 33da05d5

Francois Gygi authored Aug 06, 2016

Added set/get positions/velocities around iter_cmd to allow for use of
move or set_velocity commands in iter_cmd scripts.
Use values of members iter_cmd_ and iter_cmd_period_ to determine if iter_cmd
must be executed. This allows BOSampleStepper objects created by other commands
to ignore iter_cmd by default.

git-svn-id: http://qboxcode.org/svn/qb/trunk@1864 cba15fb0-1239-40c8-b417-11db7ca47a34

33da05d5

Add get/set positions/velocities functions · bd10f843
Francois Gygi authored Aug 06, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1863 cba15fb0-1239-40c8-b417-11db7ca47a34
```
bd10f843
Set iter_cmd and iter_cmd_period values of SampleStepper. · e238b4fa
Francois Gygi authored Aug 06, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1862 cba15fb0-1239-40c8-b417-11db7ca47a34
```
e238b4fa
Implement iter_cmd and iter_cmd_period as members · 373e1736
Francois Gygi authored Aug 06, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1861 cba15fb0-1239-40c8-b417-11db7ca47a34
```
373e1736

05 Aug, 2016 2 commits
- Add option to reset iter_cmd to a NULL string · c99258e8
  Francois Gygi authored Aug 05, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1860 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  c99258e8
- Fix iter_cmd to keep spaces between arguments · 9aaab5a0
  Francois Gygi authored Aug 05, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1859 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  9aaab5a0
06 Jul, 2016 1 commit

Initialize x_name, y_name, z_name with a blank to cover the case where a · cecc3353

Francois Gygi authored Jul 06, 2016

force is zero during the whole run.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1851 cba15fb0-1239-40c8-b417-11db7ca47a34

cecc3353

04 Jul, 2016 1 commit

updated notes · 188daecd

Francois Gygi authored Jul 04, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1847 cba15fb0-1239-40c8-b417-11db7ca47a34

188daecd

28 Jun, 2016 3 commits

qbox_maxforce.sh replaced by qbox_maxforce.py · 8073aaf8
Francois Gygi authored Jun 28, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1846 cba15fb0-1239-40c8-b417-11db7ca47a34
```
8073aaf8
Use scientific format in qbox_maxforce.py · ee8f4405
Francois Gygi authored Jun 28, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1845 cba15fb0-1239-40c8-b417-11db7ca47a34
```
ee8f4405

Add qbox_maxforce.py script · 60ab560e

Francois Gygi authored Jun 28, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1844 cba15fb0-1239-40c8-b417-11db7ca47a34

60ab560e

24 Jun, 2016 3 commits
- Added tests in VWN functional for negative charge. · 5518896b
  Francois Gygi authored Jun 24, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1843 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  5518896b
- Add tests to BLYP functions for negative charge. · cc341a4b
  Francois Gygi authored Jun 24, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1842 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  cc341a4b
- Update Makefile for B3LYP spin-polarized implementation · 42f47afd
  Francois Gygi authored Jun 24, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1841 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  42f47afd
23 Jun, 2016 7 commits

B3LYP spin-polarized implementation · bf6700c2

Francois Gygi authored Jun 23, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1840 cba15fb0-1239-40c8-b417-11db7ca47a34

bf6700c2

B3LYP implementation using VWN static functions from VWNFunctional · 5cd0d1d3

Francois Gygi authored Jun 23, 2016

and B88 and LYP static functions from BLYPFunctional.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1839 cba15fb0-1239-40c8-b417-11db7ca47a34

5cd0d1d3

Implement exvwn, ecvwn, exvwn_sp, ecvwn_sp as static members · a989f50b

Francois Gygi authored Jun 23, 2016

to allow reuse by other classes.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1838 cba15fb0-1239-40c8-b417-11db7ca47a34

a989f50b

Implement exb88, exb88_sp, eclyp, eclyp_sp functions · c100e479

Francois Gygi authored Jun 23, 2016

as static members to allow reuse by other classes.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1837 cba15fb0-1239-40c8-b417-11db7ca47a34

c100e479

Replaced pow(x,1.0/3.0) with cbrt(x) · 02f24fa0

Francois Gygi authored Jun 23, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1836 cba15fb0-1239-40c8-b417-11db7ca47a34

02f24fa0

Implementation of spin-polarized BLYP functional · 05c64241
Francois Gygi authored Jun 23, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1835 cba15fb0-1239-40c8-b417-11db7ca47a34
```
05c64241

Fix indentation, format long lines · 3abe34cb

Francois Gygi authored Jun 23, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1834 cba15fb0-1239-40c8-b417-11db7ca47a34

3abe34cb

07 Jun, 2016 1 commit
- add empty line to avoid gnuplot error message in print statement · 1ff61613
  Francois Gygi authored Jun 07, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1833 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  1ff61613
05 Jun, 2016 3 commits

simplified implementation · 949813b7

Francois Gygi authored Jun 05, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1832 cba15fb0-1239-40c8-b417-11db7ca47a34

949813b7

reimplement using tuples · bc3c46e1

Francois Gygi authored Jun 05, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1831 cba15fb0-1239-40c8-b417-11db7ca47a34

bc3c46e1

add qbox_torsion.py script · 3dca4c16

Francois Gygi authored Jun 05, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1830 cba15fb0-1239-40c8-b417-11db7ca47a34

3dca4c16

04 Jun, 2016 1 commit

add qbox_angle.py script · b7842316

Francois Gygi authored Jun 04, 2016

git-svn-id: http://qboxcode.org/svn/qb/trunk@1829 cba15fb0-1239-40c8-b417-11db7ca47a34

b7842316

31 May, 2016 1 commit

update notes · 2fa9f667

Francois Gygi authored May 31, 2016

git-svn-id: http://qboxcode.org/svn/qb/trunk@1826 cba15fb0-1239-40c8-b417-11db7ca47a34

2fa9f667

30 May, 2016 1 commit
- Revert to previous sign convention for torsion angle, now compatible with VMD. · 707ab7bd
  Francois Gygi authored May 30, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1825 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  707ab7bd
11 May, 2016 2 commits

Use local pseudopotential files in init.i rather than URLs · 3c4bb2ae
Francois Gygi authored May 11, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1824 cba15fb0-1239-40c8-b417-11db7ca47a34
```
3c4bb2ae

Reverted to use of wf in preconditioner update (instead of dwf) · b3bedf5b

Francois Gygi authored May 11, 2016

Disabled Teter-Allan-Payne and Teter-Allan-Payne-Kresse preconditioners
and replaced with simple preconditioner based on ekin_n

git-svn-id: http://qboxcode.org/svn/qb/trunk@1823 cba15fb0-1239-40c8-b417-11db7ca47a34

b3bedf5b

25 Apr, 2016 1 commit

Added o2gs to Makefile · bbdaf312

Francois Gygi authored Apr 25, 2016

git-svn-id: http://qboxcode.org/svn/qb/trunk@1822 cba15fb0-1239-40c8-b417-11db7ca47a34

bbdaf312

12 Apr, 2016 1 commit
- add cstdlib header for drand48, remove trailing blanks · d8236f29
  Francois Gygi authored Apr 12, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1821 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  d8236f29
12 Mar, 2016 2 commits
- Added QSO python tools qso.py, qso2qbox.py, qso2qe.py · 7a3051e4
  Francois Gygi authored Mar 12, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1820 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  7a3051e4
- Updated use of Context, removed unused nempty variable. · 5d6b7e10
  Francois Gygi authored Mar 12, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1819 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  5d6b7e10
09 Mar, 2016 1 commit

Added set_velocity command. · 72281e73

Francois Gygi authored Mar 09, 2016

Updated help message of move command to include * arguments.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1818 cba15fb0-1239-40c8-b417-11db7ca47a34

72281e73