Commits · 394ad96c952873514ad0401a6e652d45a5a1503d · qbox / qbox-public

12 Mar, 2017 3 commits
- Change to C library calls to use fsync() · 394ad96c
  Francois Gygi authored 8 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1912 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  394ad96c
- Replace C_HSCV LDA potential with PBE version · 72577540
  Francois Gygi authored 8 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1911 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  72577540
- Add C_HSCV potential for tests · 6a76105c
  Francois Gygi authored 8 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1910 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  6a76105c
10 Mar, 2017 1 commit

Add sync in client-server loop · 05ea370e

Francois Gygi authored 8 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1907 cba15fb0-1239-40c8-b417-11db7ca47a34

05ea370e

20 Oct, 2016 1 commit
- Fix Context declarations in test programs · dd4200e0
  Francois Gygi authored 8 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1901 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  dd4200e0
15 Oct, 2016 1 commit

fix initialization bug · 58c1c173

Francois Gygi authored 8 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1900 cba15fb0-1239-40c8-b417-11db7ca47a34

58c1c173

23 Sep, 2016 1 commit

Fix alignment of timing information · cc7f4d5f

Francois Gygi authored 8 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1899 cba15fb0-1239-40c8-b417-11db7ca47a34

cc7f4d5f

12 Sep, 2016 1 commit
- Test for ntrans=0 case to avoid ESSL DCFT error when performing zero transforms. · bacb4b94
  Francois Gygi authored 8 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1898 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  bacb4b94
10 Sep, 2016 1 commit

adjust indentation · 519b2295

Francois Gygi authored 8 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1894 cba15fb0-1239-40c8-b417-11db7ca47a34

519b2295

06 Sep, 2016 3 commits

Update notes · 880c16ee

Francois Gygi authored 8 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1887 cba15fb0-1239-40c8-b417-11db7ca47a34

880c16ee

Fix coefficients of divergence correction div_corr_1 when using spin and · 5eca1592
Francois Gygi authored 8 years ago
```
k-points.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1886 cba15fb0-1239-40c8-b417-11db7ca47a34
```
5eca1592

fix unused variable · b33c2130

Francois Gygi authored 8 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1885 cba15fb0-1239-40c8-b417-11db7ca47a34

b33c2130

03 Sep, 2016 1 commit

add xyz2qbox.py script · b7027daf

Francois Gygi authored 8 years ago

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 8 years ago
```
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 8 years ago
```
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 8 years ago
```
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 8 years ago
```
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 8 years ago

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 8 years ago
```
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 8 years ago
```
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 8 years ago
```
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 8 years ago
```
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 8 years ago
```
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 8 years ago

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 8 years ago

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 8 years ago
```
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 8 years ago
```
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 8 years ago
```
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 8 years ago
```
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 8 years ago
```
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 8 years ago
```
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 8 years ago

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 8 years ago

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 8 years ago

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 8 years ago

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 8 years ago

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 8 years ago
```
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 8 years ago

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 9 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1833 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  1ff61613
05 Jun, 2016 1 commit

simplified implementation · 949813b7

Francois Gygi authored 9 years ago

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

949813b7