Commits · 6ba92e5036737fc44053099cc67e00ca4f2e3933 · qbox / qbox-public · GitLab

27 Apr, 2020 1 commit
- Update spectrum command help msg · 6ba92e50
  Francois Gygi committed Apr 27, 2020
  
  6ba92e50 Browse Files
24 Apr, 2020 2 commits
- Initialize eig with zero in SlaterDet · 80c343da
  Francois Gygi committed Apr 24, 2020
  
  80c343da Browse Files
- Modify spectrum command parameters · 4031b745
  Francois Gygi committed Apr 24, 2020
  
  4031b745 Browse Files
20 Apr, 2020 1 commit
- write spectrum on file, fix parallel SpectrumCmd · 539499d3
  Francois Gygi committed Apr 20, 2020
  
  539499d3 Browse Files
13 Apr, 2020 2 commits
- Add spectrum cmd to Makefile and qb.C · 54058fef
  Francois Gygi committed Apr 13, 2020
  
  54058fef Browse Files
- Add spectrum command · fc34625d
  Francois Gygi committed Apr 13, 2020
  
  fc34625d Browse Files
10 Apr, 2020 2 commits
- reset release to develop · 3bad5866
  Francois Gygi committed Apr 10, 2020
  
  3bad5866 Browse Files
- Use syevd/heevd in JD stepper, workaround lwork size calculation · d9bac458
  Francois Gygi committed Apr 10, 2020
  
  d9bac458 Browse Files
07 Apr, 2020 3 commits
- rel1_68_3 · 9b4712aa
  Francois Gygi committed Apr 07, 2020
  
  9b4712aa Browse Files
- Merge branch 'develop' · 9fd4d4ba
  Francois Gygi committed Apr 07, 2020
  
  9fd4d4ba Browse Files
- Fix issue fail to restart MD with multiple k-points · 41edad76
  Francois Gygi committed Apr 07, 2020
  
  41edad76 Browse Files
04 Feb, 2020 5 commits
- rel1_68_2 · c3ab34ee
  Francois Gygi committed Feb 04, 2020
  
  c3ab34ee Browse Files
- Merge branch 'develop' · 6734bf55
  Francois Gygi committed Feb 04, 2020
  
  6734bf55 Browse Files
- Remove debug print in ExchangeOperator.C · 260b6bec
  Francois Gygi committed Feb 04, 2020
  
  260b6bec Browse Files
- Fix Matrix.C calc of lwork, return values · 0d662776
  Francois Gygi committed Feb 03, 2020
  
  0d662776 Browse Files
- Fix D3tensor.h · a0ff3b71
  Francois Gygi committed Feb 03, 2020
  
  a0ff3b71 Browse Files
18 Jan, 2020 1 commit
- Changed default to all atomsets in qbox_xyz.py · 39fd7985
  Francois Gygi committed Jan 18, 2020
  
  39fd7985 Browse Files
17 Jan, 2020 6 commits
- rel1_68_1 · 45ca6412
  Francois Gygi committed Jan 17, 2020
  
  45ca6412 Browse Files
- Merge branch 'develop' · c4fb722b
  Francois Gygi committed Jan 17, 2020
  
  c4fb722b Browse Files
- Remove unneeded loop in XCPotential.C · b2326e0c
  Francois Gygi committed Jan 17, 2020
  
  b2326e0c Browse Files
- Fix white space, reorder tests in SCANFunctional.C · 6ce23096
  Francois Gygi committed Jan 17, 2020
  
  6ce23096 Browse Files
- Merge branch 'develop' into scan · e883168d
  Francois Gygi committed Jan 16, 2020
  
  e883168d Browse Files
- Cleanup ExchangeOperator functions params and return values · 186b7a81
  Francois Gygi committed Jan 16, 2020
  
  186b7a81 Browse Files
10 Jan, 2020 1 commit
- Modified SCANFunctional to not crash with grad=0, or negative density · e1a0d16e
  Michael LaCount committed Jan 10, 2020
  
  e1a0d16e Browse Files
06 Dec, 2019 1 commit
- Set echo=true in qb.C to echo commands in server mode · 52c16a26
  Francois Gygi committed Dec 06, 2019
  
  52c16a26 Browse Files
17 Sep, 2019 6 commits
- rel1_68_0 · f10d1877
  Francois Gygi committed Sep 17, 2019
  
  f10d1877 Browse Files
- Merge branch 'develop' · 182634b4
  Francois Gygi committed Sep 17, 2019
  
  182634b4 Browse Files
- Merge branch 'scan' into develop · 05cd227c
  Francois Gygi committed Sep 17, 2019
  
  05cd227c Browse Files
- merge branch scan · ff772fd8
  Francois Gygi committed Sep 17, 2019
  
  ff772fd8 Browse Files
- Make Sample const in ExchangeOperator · 5c8ff655
  Francois Gygi committed Sep 17, 2019
  
  5c8ff655 Browse Files
- Make nlevels const in Bisection · 15649b64
  Francois Gygi committed Sep 17, 2019
  
  15649b64 Browse Files
09 Aug, 2019 1 commit
- Add qbox_species_temp.sh utility script · 8afc2a07
  Francois Gygi committed Aug 09, 2019
  
  8afc2a07 Browse Files
05 Jul, 2019 1 commit
- Add scripts to extract position,velocity,force · 4f464856
  Francois Gygi committed Jul 05, 2019
  
  4f464856 Browse Files
19 Jun, 2019 3 commits
- rel1_67_4 · 5f0701bc
  Francois Gygi committed Jun 19, 2019
  
  5f0701bc Browse Files
- Merge branch 'develop' · 6e23b884
  Francois Gygi committed Jun 19, 2019
  
  6e23b884 Browse Files
- Fix units of stress_tol test in BOSampleStepper · c1261b79
  Francois Gygi committed Jun 19, 2019
  
  c1261b79 Browse Files
13 Jun, 2019 3 commits
- rel1_67_3 · fff03196
  Francois Gygi committed Jun 13, 2019
  
  fff03196 Browse Files
- Merge branch 'develop' · 48c0d4b3
  Francois Gygi committed Jun 13, 2019
  
  48c0d4b3 Browse Files
- Fix Harris-Foulkes estimate for NLCC when nspin=2 · 211d894b
  Francois Gygi committed Jun 13, 2019
  
  211d894b Browse Files
12 Jun, 2019 1 commit
- rel1_67_2 · 77d48071
  Francois Gygi committed Jun 12, 2019
  
  77d48071 Browse Files