Commits · main · zhang chong / octopus · GitLab

Apr 24, 2023
- Merge branch 'documentation/vdw_and_singularity' into 'main' · b5fd922a
  Martin Lueders authored Apr 24, 2023
  b5fd922a
Apr 21, 2023
- Adding some reference to undocumented variables. · 26e5f506
  Nicolas Tancogne-Dejean authored Apr 21, 2023
  
  26e5f506
- Merge branch 'stress/split_local_nonlocal_pseudo' into 'main' · 7eab857c
  Martin Lueders authored Apr 21, 2023
  7eab857c
Apr 20, 2023
- Split the pseudopotential contribution into a local and a nonlocal part. · f007dae1
  Nicolas Tancogne-Dejean authored Apr 14, 2023
  
  f007dae1
- updated tolerances · 8c895bba
  Martin Lueders authored Apr 20, 2023
  
  8c895bba
- update tolerance · 41e9c84a
  Martin Lueders authored Apr 20, 2023
  
  41e9c84a
Apr 19, 2023
- Merge branch 'mft_libxc4' into 'main' · ee91dfd0
  Nicolas Tancogne-Dejean authored Apr 19, 2023
  ee91dfd0
- minor grammar fix · c19dc35d
  Meisam authored Apr 19, 2023
  
  c19dc35d
- clarify libxc4 deprecation warning · f33b6a9d
  Meisam authored Apr 19, 2023
  
  f33b6a9d
Apr 18, 2023
- Merge branch 'improve_documentation' into 'main' · 2586ae1b
  Sebastian Ohlmann authored Apr 18, 2023
  2586ae1b
- Merge branch 'batchify_stress' into 'main' · a9e09fc1
  Sebastian Ohlmann authored Apr 18, 2023
  a9e09fc1
- Add Meisam as author of Nsight profiling tutorial · b854b7e9
  Sebastian Ohlmann authored Apr 18, 2023
  
  b854b7e9
- Prevents the code to run into an unsupported case. · cd6569fa
  Nicolas Tancogne-Dejean authored Apr 18, 2023
  
  cd6569fa
Apr 17, 2023
- updated tolerances · bd6e914c
  Martin Lueders authored Apr 17, 2023
  
  bd6e914c
- Fixes some problems. · b1b9daec
  Nicolas Tancogne-Dejean authored Apr 17, 2023
  b1b9daec
- Change how the gradient is computed, in order to properly treat non-orthogonal cells. · 9efbb4c9
  Nicolas Tancogne-Dejean authored Apr 14, 2023
  
  9efbb4c9
- Improves the documentation. · 9bfb4997
  Nicolas Tancogne-Dejean authored Apr 05, 2023
  
  9bfb4997
- Minor fixes and improvements. · b1a17a3f
  Nicolas Tancogne-Dejean authored Apr 05, 2023
  
  b1a17a3f
- Simplifies the code logic · ee25e735
  Nicolas Tancogne-Dejean authored Mar 23, 2023
  ee25e735
- Batchifies the pseudopotential part of the stress · 3b8db2cd
  Nicolas Tancogne-Dejean authored Mar 21, 2023
  3b8db2cd
- Batchifies the calculation of the kinetic contribution to the stress tensor. · 865315c8
  Nicolas Tancogne-Dejean authored Mar 20, 2023
  
  865315c8
- Fix a ame that is too long for the profiler. · 56b9019e
  Nicolas Tancogne-Dejean authored Mar 20, 2023
  
  56b9019e
- Merge branch 'multisystem_propagators' into 'main' · 905200fe
  Nicolas Tancogne-Dejean authored Apr 17, 2023
  905200fe
Apr 14, 2023
- Merge branch 'doxygen_improvements' into 'main' · 274b9354
  Nicolas Tancogne-Dejean authored Apr 14, 2023
  274b9354
- Fix restarting for the dispersive medium · 32018c92
  Sebastian Ohlmann authored Apr 14, 2023
  
  32018c92
- Adapt Maxwell tests to new scheme · c3a878f9
  Sebastian Ohlmann authored Apr 13, 2023
  
  c3a878f9
- Merge branch 'hybrid_tutorial' into 'main' · fea3449b
  Nicolas Tancogne-Dejean authored Apr 14, 2023
  fea3449b
- Merge branch 'stress/ewald' into 'main' · 24f5e5d3
  Nicolas Tancogne-Dejean authored Apr 14, 2023
  24f5e5d3
- Merge branch 'stress/independent_particles' into 'main' · a5eaafd4
  Martin Lueders authored Apr 14, 2023
  a5eaafd4
- removed wrong text · 22e4af3a
  Martin Lueders authored Apr 14, 2023
  
  22e4af3a
Apr 13, 2023
- introduce Atom and DFT+U+V categories · a6e6bb50
  Martin Lueders authored Apr 13, 2023
  
  a6e6bb50
- updated some tutorials · b77e8693
  Martin Lueders authored Apr 13, 2023
  
  b77e8693
- Adapt values for charged particle test · 70c7d1f6
  Sebastian Ohlmann authored Apr 13, 2023
  
  70c7d1f6
- Rename exponentialmidpoint to exp_mid again · 400a1fb3
  Sebastian Ohlmann authored Apr 13, 2023
  
  400a1fb3
- Use OpenMP in Maxwell extrapolation · 2984d6fa
  Sebastian Ohlmann authored Apr 03, 2023
  
  2984d6fa
- Remove unused variable · 1355f745
  Sebastian Ohlmann authored Apr 03, 2023
  
  1355f745
- Do proper input value check · 7d74530e
  Sebastian Ohlmann authored Apr 03, 2023
  
  7d74530e
- Fix one tolerance · ecb7273d
  Sebastian Ohlmann authored Apr 03, 2023
  
  ecb7273d
- Fix trailing whitespace · 14be005f
  Sebastian Ohlmann authored Apr 03, 2023
  
  14be005f
- Fix path when reading coordinates · ea13263e
  Sebastian Ohlmann authored Mar 31, 2023
  ea13263e