Commits · ef0e7ebb5ea43e084f895d59b9fdde6f84fe5404 · qbox / qbox-public

01 Apr, 2019 3 commits
- Adjust params in CGIonicStepper, remove rescaling of alpha_start · ef0e7ebb
  Francois Gygi authored 6 years ago
  
  ef0e7ebb
- Change beta_max in testCGOptimizer · 4a664cbc
  Francois Gygi authored 6 years ago
  
  4a664cbc
- Add set_nstep_max function to LineMinimizer · 66305fdd
  Francois Gygi authored 6 years ago
  
  66305fdd
31 Mar, 2019 1 commit
- Fix PlotCmd argument parsing for -vlocal with nspin=2 · e800eeb3
  Francois Gygi authored 6 years ago
  
  e800eeb3
24 Mar, 2019 1 commit
- Adjust atomic radii. Update logic of non-scf loop termination. · 23da6945
  Francois Gygi authored 6 years ago
  
  23da6945
21 Mar, 2019 1 commit
- Fix pure virtual functions declarations in SampleStepper.h · 24ec1489
  Francois Gygi authored 6 years ago
  
  24ec1489
19 Mar, 2019 1 commit
- Fix MPI_Comm leak in SlaterDet copy ctor · 0cae8842
  Francois Gygi authored 6 years ago
  
  0cae8842
10 Mar, 2019 2 commits
- Remove old kpgen.C, replaced by util/kpgen/kpgen.cpp · ffa583a0
  Francois Gygi authored 6 years ago
  
  ffa583a0
- Update util/kpgen files · 2e5500e1
  Francois Gygi authored 6 years ago
  
  2e5500e1
15 Jan, 2019 2 commits
- Fix units of ext_stress · c67d4c31
  Francois Gygi authored 6 years ago
  
  c67d4c31
- Update mk file for MacBook Pro Mojave · 648574ea
  Francois Gygi authored 6 years ago
  
  648574ea
15 Sep, 2018 1 commit
- Fix precision of eigenvalue_sum output · d51cdb9f
  Francois Gygi authored 6 years ago
  
  d51cdb9f
13 Sep, 2018 1 commit
- Fix Function3d byte swapping on big endian systems · 2fdf0564
  Francois Gygi authored 6 years ago
  
  2fdf0564
12 Sep, 2018 1 commit
- Fix check of argc in Vext.h · f31f37e0
  Francois Gygi authored 6 years ago
  
  f31f37e0
11 Sep, 2018 1 commit
- Add cstring header in FourierTransform.C · 2d07308e
  Francois Gygi authored 6 years ago
  
  2d07308e
09 Sep, 2018 1 commit
- Fix test causing fail on assert in FCC cell · 124fb28e
  Francois Gygi authored 6 years ago
  
  124fb28e
01 Sep, 2018 1 commit
- Merge branch 'vext' into develop · 66fa7368
  Francois Gygi authored 6 years ago
  
  66fa7368
31 Aug, 2018 3 commits
- Merge branch 'develop' into vext · f3a81bc3
  Francois Gygi authored 6 years ago
  
  f3a81bc3
- Remove static_cast and cleanup RSH and HSE functionals · a23e6450
  Francois Gygi authored 6 years ago
  
  a23e6450
- Cleanup test programs · de21bb80
  Francois Gygi authored 6 years ago
  
  de21bb80
30 Aug, 2018 1 commit
- Add error msg in BisectionCmd if nkp > 1 · a3122518
  Francois Gygi authored 6 years ago
  
  a3122518
28 Aug, 2018 1 commit
- Print np0v,np1v,np2v as XML elements in EnergyFunctional · cd77e32a
  Francois Gygi authored 6 years ago
  
  cd77e32a
27 Aug, 2018 3 commits
- Compute and print np0v,np1v,np2v in StatusCmd · 5abca0d6
  Francois Gygi authored 6 years ago
  
  5abca0d6
- cleanup space and rename io variable · 6fe308c2
  Francois Gygi authored 6 years ago
  
  6fe308c2
- remove old RCS Id: string · f6cbcf01
  Francois Gygi authored 6 years ago
  
  f6cbcf01
21 Aug, 2018 1 commit
- Add vext test in util/vext · e49d2b82
  Francois Gygi authored 6 years ago
  
  e49d2b82
20 Aug, 2018 2 commits
- Add output in cube format · 2183e1f8
  Francois Gygi authored 6 years ago
  
  2183e1f8
- Add [-RPA|-IPA] option for constant field. Cleanup. · dc27c68b
  Francois Gygi authored 6 years ago
  
  dc27c68b
19 Aug, 2018 12 commits
- Add h2oresp test directory with test of response · 19ec8c40
  Francois Gygi authored 6 years ago
  
  19ec8c40
- Rename file format variable · f5018ad0
  Francois Gygi authored 6 years ago
  
  f5018ad0
- Increase precision of domain in Function3d output · 9a9988cf
  Francois Gygi authored 6 years ago
  
  9a9988cf
- Add test_vext.C to generate test potentials · b65e2c0d
  Francois Gygi authored 6 years ago
  
  b65e2c0d
- Reorganize print and output of Function3d · 4a9ee3eb
  Francois Gygi authored 6 years ago
  
  4a9ee3eb
- cleanup unneeded include · 94c8878f
  Francois Gygi authored 6 years ago
  
  94c8878f
- Cleanup headers, add assert on basis size (inactive) · e5fcaffe
  Francois Gygi authored 6 years ago
  
  e5fcaffe
- Remove unneeded unistd.h header · c21e9990
  Francois Gygi authored 6 years ago
  
  c21e9990
- Restore possibility of having neither RPA nor IPA in ResponseCmd · c2e0065e
  Francois Gygi authored 6 years ago
```
The choice of having neither RPA nor IPA corresponds to full response.
It was incorrectly removed.
```
  c2e0065e
- Moved writing of response to Function3d::write · 24b526bb
  Francois Gygi authored 6 years ago
  
  24b526bb
- Added write function to Function3d · 1500ae91
  Francois Gygi authored 6 years ago
  
  1500ae91
- Add XML namespace to response file · 70ede943
  Francois Gygi authored 6 years ago
  
  70ede943