Commits · e6e109d888d1e2866e8eda083d13ed4cfb1b3a3c · qbox / qbox-public

18 Nov, 2014 2 commits
- Moved printing of electric enthalpy to ElectricEnthalpy class. · e6e109d8
```
git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1593 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 18, 2014
  e6e109d8 Browse Files
- cleanup, remove G-space correction (unused) · 768aa57e
```
git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1592 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 18, 2014
  768aa57e Browse Files
15 Nov, 2014 1 commit
- debug use of BERRY, MLWF, MLWF_REF in ElectricEnthalpy · 2d51f36b
```
git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1591 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 15, 2014
  2d51f36b Browse Files
14 Nov, 2014 5 commits

fixed use of info in inverse_det · 47e4ed3e
```
git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1590 cba15fb0-1239-40c8-b417-11db7ca47a34
```
Francois Gygi committed Nov 14, 2014
47e4ed3e Browse Files


git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1589 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Nov 14, 2014

44f8b339 Browse Files

cleanup inverse and inverse_det members · d3c82971
```
git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1588 cba15fb0-1239-40c8-b417-11db7ca47a34
```
Francois Gygi committed Nov 14, 2014
d3c82971 Browse Files

ElectricEnthalpy class · e76f5de2


git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1587 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Nov 14, 2014

e76f5de2 Browse Files

modif for ElectricEnthalpy · 7d2b7219


git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1586 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Nov 14, 2014

7d2b7219 Browse Files

12 Nov, 2014 3 commits
- modif for use with ElectricEnthalpy · 260a4beb
```
git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1585 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 12, 2014
  260a4beb Browse Files
- efield branch release name · a6c432ac
```
git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1584 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 12, 2014
  a6c432ac Browse Files
- add Efield and PolarizationType variables · 104f4102
```
git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1583 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 12, 2014
  104f4102 Browse Files
11 Nov, 2014 7 commits

remove print of mlwf center correction · 1fd939d4
```
git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1582 cba15fb0-1239-40c8-b417-11db7ca47a34
```
Francois Gygi committed Nov 11, 2014
1fd939d4 Browse Files

polarization_type variable · 30e2c3e8


git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1581 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Nov 11, 2014

30e2c3e8 Browse Files

add print of electric enthalpy data · ac4bf5d8
```
git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1580 cba15fb0-1239-40c8-b417-11db7ca47a34
```
Francois Gygi committed Nov 11, 2014
ac4bf5d8 Browse Files

added operator[] · 0ae1086b

git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1579 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Nov 11, 2014

0ae1086b Browse Files

D3tensor class · 35830cc4


git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1578 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Nov 11, 2014

35830cc4 Browse Files

e_field variable · d2998bcf


git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1577 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Nov 11, 2014

d2998bcf Browse Files

use modified MLWFTransform · 81f0ed39

git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1576 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Nov 11, 2014

81f0ed39 Browse Files

10 Nov, 2014 3 commits

added index functions i,j,k · 3680010e

git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1575 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Nov 10, 2014

3680010e Browse Files

added e_field · 35c2b4e6

git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1574 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Nov 10, 2014

35c2b4e6 Browse Files

add quadrupole member to Atomset · c7faf18e
```
git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1573 cba15fb0-1239-40c8-b417-11db7ca47a34
```
Francois Gygi committed Nov 10, 2014
c7faf18e Browse Files

24 Oct, 2014 1 commit
- create efield branch from tags/rel1_56_2 · 27ae6096
```
git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1572 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Oct 24, 2014
  27ae6096 Browse Files
05 Dec, 2013 6 commits
- create efield branch · 08625c0d
```
git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1420 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Dec 05, 2013
  08625c0d Browse Files
- added utility shell script · 9f2b5750
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1419 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Dec 05, 2013
  9f2b5750 Browse Files
- added plot scripts · b7768b66
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1418 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Dec 05, 2013
  b7768b66 Browse Files
- updated for multiple input files · 97f42347
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1417 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Dec 05, 2013
  97f42347 Browse Files
- modified to first fold atoms into the WS cell · cb6d8a38
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1416 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Dec 05, 2013
  cb6d8a38 Browse Files
- reorganized utility scripts · 82b152b6
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1415 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Dec 05, 2013
  82b152b6 Browse Files
06 Nov, 2013 4 commits
- rel1_57_15 candidate · 755db8fc
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1410 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 06, 2013
  755db8fc Browse Files
- Fixed coeffs of divergent terms for empty states · d200cb0c
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1409 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 06, 2013
  d200cb0c Browse Files
- update notes · 37e230a2
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1408 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 06, 2013
  37e230a2 Browse Files
- Add unistd.h header for close function · 77152097
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1407 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 06, 2013
  77152097 Browse Files
24 Oct, 2013 2 commits

prepare rel1_57_14 · 5488ef10


git-svn-id: http://qboxcode.org/svn/qb/trunk@1397 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Oct 24, 2013

5488ef10 Browse Files

Fixed odd numbered nx,ny,nz case. · 07a56a55

Added test at end verifying that the numerical integral of exp(ikR) is
zero for |R| < max(nx,ny,nz), except for R=0.

git-svn-id: http://qboxcode.org/svn/qb/trunk@1396 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Oct 24, 2013

07a56a55 Browse Files

17 Oct, 2013 5 commits
- 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 Files
- add weight information when printing eigenvalues · 74d0f067
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1394 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Oct 17, 2013
  74d0f067 Browse Files
- modified to accumulate kpoints contributions and · 8bd7db33
```
consider spin


git-svn-id: http://qboxcode.org/svn/qb/trunk@1393 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Oct 17, 2013
  8bd7db33 Browse Files
- Qbox DOS utilities · 3f6f1b1e
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1392 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Oct 17, 2013
  3f6f1b1e Browse Files
- Fix calc of exchange for multiple k-points with empty states · e4e2503c
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1391 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Oct 17, 2013
  e4e2503c Browse Files
10 Oct, 2013 1 commit
- Fix errors in the exchange calculation when using multiple k-points (not · 51468ab3
```
gamma-only). Fixes bug 34.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1390 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Oct 10, 2013
  51468ab3 Browse Files