Commits · master · alphataubio / inq · GitLab

Dec 31, 2024
- Merge branch 'spinor_forces' into 'master' · 93197bbe
  Xavier Andrade authored Dec 31, 2024
  93197bbe
- Define a gather function for projector_all. · 0f5481cf
  Xavier Andrade authored Dec 31, 2024
  
  0f5481cf
- Correct the occupations in the force with spinors. · 3116a22b
  Xavier Andrade authored Dec 31, 2024
  
  3116a22b
- Add visual divisions for functions. · 58a61fb3
  Xavier Andrade authored Dec 31, 2024
  
  58a61fb3
Dec 30, 2024
- The metric argument is not really needed. · 4a3d4e5e
  Xavier Andrade authored Dec 30, 2024
  
  4a3d4e5e
- Calculation of the relativistic projector force. · f0390b50
  Xavier Andrade authored Dec 30, 2024
  
  f0390b50
- Use gather for gphi. · 099c9a1e
  Xavier Andrade authored Dec 30, 2024
  
  099c9a1e
- Function to gather in relativistic projector. · 254def7b
  Xavier Andrade authored Dec 30, 2024
  
  254def7b
- Inteface to calculate the relativistic projector forces. · d070be4f
  Xavier Andrade authored Dec 29, 2024
  
  d070be4f
- Remove unused function argument. · c24b0d66
  Xavier Andrade authored Dec 29, 2024
  
  c24b0d66
- Only make the construction function public for cuda. · 47d75755
  Xavier Andrade authored Dec 29, 2024
  
  47d75755
Dec 18, 2024
- Calculation of the density gradient with spinors. · 399d060f
  Xavier Andrade authored Dec 17, 2024
  
  399d060f
- Merge branch 'species_interface' into 'master' · 765c2ee6
  Xavier Andrade authored Dec 18, 2024
  765c2ee6
Dec 17, 2024
- Renamed species pseudo-set to species set. · 80c3a76f
  Xavier Andrade authored Dec 17, 2024
  
  80c3a76f
- Add an error message to the species command. · cc2c0e6f
  Xavier Andrade authored Dec 17, 2024
  
  cc2c0e6f
- Merge branch 'relativistic_projector_kpoints' into 'master' · 4bf7cbcf
  Xavier Andrade authored Dec 17, 2024
  4bf7cbcf
- Merge branch 'simplify_projector_code' into 'master' · d3369058
  Xavier Andrade authored Dec 17, 2024
  d3369058
- Correct the position of the reduction. · 17f247ba
  Xavier Andrade authored Dec 17, 2024
  
  17f247ba
- Add the kpoint phase to the relativistic projectors. · 2ea5d160
  Xavier Andrade authored Dec 16, 2024
  
  2ea5d160
- Simplify the calculation of the commutator. · 84e86b9a
  Xavier Andrade authored Dec 16, 2024
  
  84e86b9a
- Simplify the calculation of the force. · 2ffd4871
  Xavier Andrade authored Dec 16, 2024
  
  2ffd4871
- Add the vector potential to the kpoint in the calculation of the forces. · 3af1f80b
  Xavier Andrade authored Dec 16, 2024
  
  3af1f80b
- Pass the kpoint as argument to the non_local potential force calculation. · d8334516
  Xavier Andrade authored Dec 16, 2024
  
  d8334516
- Use calculate_projections for the energy. · 2e0163ae
  Xavier Andrade authored Dec 16, 2024
  
  2e0163ae
- Move the calculation of the projections to its own funciton. · c98657d9
  Xavier Andrade authored Dec 16, 2024
  
  c98657d9
- Merge branch 'bugfix_projector_commutator' into 'master' · fbea34de
  Xavier Andrade authored Dec 17, 2024
  fbea34de
Dec 16, 2024
- Update the silicon lrc test. · b7a164be
  Xavier Andrade authored Dec 16, 2024
  
  b7a164be
- Updated the current unit test. · d6d3d42b
  Xavier Andrade authored Dec 16, 2024
  
  d6d3d42b
- Bugfix: the position commutator for the non-local potential was not calculated correcly · bcbf6df2
  Xavier Andrade authored Dec 16, 2024
  
  bcbf6df2
Dec 15, 2024
- Merge branch 'remove_fourier_projectors' into 'master' · 5b0440f3
  Xavier Andrade authored Dec 15, 2024
  5b0440f3
- Merge branch 'improved_spherical_harmonics' into 'master' · ed8fc89c
  Xavier Andrade authored Dec 15, 2024
  ed8fc89c
Dec 14, 2024
- Removed the fourier_pseudo configuration option. · 70ed75ad
  Xavier Andrade authored Dec 14, 2024
  
  70ed75ad
- Removed the fourier_pseudo test. · 5c0eb717
  Xavier Andrade authored Dec 14, 2024
  
  5c0eb717
- Remove the projector_fourier file. · 72f4ee75
  Xavier Andrade authored Dec 14, 2024
  
  72f4ee75
- Remove the application of fourier space projectors in the hamiltonian. · eba7469c
  Xavier Andrade authored Dec 14, 2024
  
  eba7469c
- - Updated pseudopod for a better implementation of the spherical harmonics. · d002e032
  Xavier Andrade authored Dec 14, 2024
  d002e032
- Merge branch 'spin_orbit_coupling' into 'master' · dd00951d
  Xavier Andrade authored Dec 14, 2024
  dd00951d
Dec 13, 2024
- Remove the helium spin orbit test. · d38a616e
  Xavier Andrade authored Dec 13, 2024
  
  d38a616e
- Add a test for Xenon with spin orbit. · b722cae2
  Xavier Andrade authored Dec 13, 2024
  
  b722cae2
- Update pseudopod to fix cuda compilation. · 0391dd31
  Xavier Andrade authored Dec 13, 2024
  
  0391dd31