Commits · master · NPNEQ / inq · GitLab

Dec 11, 2025
- Merge branch 'improve_cn' into 'master' · 4e6603bf
  Xavier Andrade authored Dec 11, 2025
  4e6603bf
- * Renormalize the density in Crank-Nicolson. · 3e0fac0f
  Xavier Andrade authored Dec 11, 2025
  3e0fac0f
- Make the normalization routine return the integral value. · 0f965243
  Xavier Andrade authored Dec 11, 2025
  
  0f965243
Dec 05, 2025
- Use a preconditioner in crank nicolson. · 26bb425f
  Xavier Andrade authored Dec 05, 2025
  
  26bb425f
- Merge several operation in steepest descent into one kernel. · d6af3d72
  Xavier Andrade authored Dec 05, 2025
  
  d6af3d72
- Do not recalculate the residual in the steepest descent linear solver. · 9f8fb4f5
  Xavier Andrade authored Dec 05, 2025
  
  9f8fb4f5
- Use linear mixing for Crank-Nicolson, for some reason broyden is causing trouble converging. · d8caa8ed
  Xavier Andrade authored Dec 05, 2025
  
  d8caa8ed
Dec 03, 2025
- Merge branch 'update_bmpi3' into 'master' · c85524e6
  Xavier Andrade authored Dec 03, 2025
  c85524e6
- Update mpi3 for the window functionality. · 0e1035c2
  Xavier Andrade authored Dec 03, 2025
  
  0e1035c2
- Merge branch 'remove-space-in-literal-defintions' into 'master' · f16b03ed
  Alfredo Correa authored Dec 03, 2025
  f16b03ed
Dec 02, 2025
- remove spaces in literal definitions in chirp.hpp · 376d3f8c
  Alfredo Correa authored Dec 02, 2025
  
  376d3f8c
- remove spaces in literal definitions in energy.hpp · 2c4b9b88
  Alfredo Correa authored Dec 02, 2025
  
  2c4b9b88
- remove spaces in literal definitions in length.hpp · 251a5cf7
  Alfredo Correa authored Dec 02, 2025
  
  251a5cf7
- remove spaces in literal definitions in magfield · 03a4a2e9
  Alfredo Correa authored Dec 02, 2025
  
  03a4a2e9
- remove non-standard space in literal definitions · 323e9afc
  Alfredo Correa authored Dec 02, 2025
  
  323e9afc
Nov 26, 2025
- Merge branch 'fix_time_direction' into 'master' · 0b5baa6c
  Xavier Andrade authored Nov 26, 2025
  0b5baa6c
- Fix test for time propagation in the oppposite direction. · 3712a5a2
  Xavier Andrade authored Nov 26, 2025
  
  3712a5a2
- Missing minus sign in the ETRS propagator. This changes the direction of the time propagation. · b739654f
  Xavier Andrade authored Nov 26, 2025
  
  b739654f
Nov 25, 2025
- Merge branch 'inq_paw_dev' into 'master' · e8d2779e
  Xavier Andrade authored Nov 25, 2025
  e8d2779e
Nov 24, 2025
- added unit tests for PAW overlap operator and expanded unit test in pseudopod for PAWXML · 7e514788
  Minh Nguyen authored Nov 24, 2025
  
  7e514788
Nov 23, 2025
- Merge branch 'cmake-version-macos-ci' into 'master' · 5db33623
  Alfredo Correa authored Nov 23, 2025
  5db33623
Nov 22, 2025
- downgrade cmake from 4 to 3.24 to solve compatibility problems (cmake's boost findpackage) · 65266131
  Alfredo Correa authored Nov 22, 2025
  
  65266131
- Merge branch 'use_shift_in_exchange' into 'master' · 0285dc14
  Xavier Andrade authored Nov 22, 2025
  0285dc14
Nov 21, 2025
- Use shift_states instead of parallel::block_array_iterator in exact exchange. · cfc44d6d
  Xavier Andrade authored Nov 21, 2025
  cfc44d6d
- Define shift_states function for orbital_set. · d78202d4
  Xavier Andrade authored Nov 21, 2025
  
  d78202d4
Nov 13, 2025
- Merge branch 'inq_paw_dev' into 'master' · 73147dde
  Alfredo Correa authored Nov 13, 2025
  73147dde
Nov 04, 2025
- added assert safety check in pseudopod for reading PAWXML · a624722b
  Minh Nguyen authored Nov 04, 2025
  
  a624722b
- updated pseudopod to return PAW projectors divided by r · 861c59eb
  Minh Nguyen authored Nov 04, 2025
  
  861c59eb
Nov 01, 2025
- Merge branch 'explicit-in-place-all-gather' into 'master' · c245aaf9
  Alfredo Correa authored Nov 01, 2025
  c245aaf9
Oct 31, 2025
- update to mpi3 version with the gatherv bug fixed · 02c4f213
  Alfredo Correa authored Oct 31, 2025
  
  02c4f213
- use new mpi3 · 834c3b8f
  Alfredo Correa authored Oct 30, 2025
  
  834c3b8f
- more in_place · 81df7617
  Alfredo Correa authored Oct 30, 2025
  
  81df7617
- use all_gather_in_place explicitly · 5e2d6709
  Alfredo Correa authored Oct 30, 2025
  
  5e2d6709
- try explict in_place (because it is not working in BMPI3) · 060f41eb
  Alfredo Correa authored Oct 31, 2025
  
  060f41eb
Oct 30, 2025
- Merge branch 'prevent-device-lambda-error-for-cuda12' into 'master' · 5d294797
  Alfredo Correa authored Oct 30, 2025
  5d294797
- prevent cuda12 error · 28db3149
  Alfredo Correa authored Oct 30, 2025
  28db3149
Oct 26, 2025
- Merge branch 'kinetic_energy_calculation' into 'master' · be8dc899
  Xavier Andrade authored Oct 26, 2025
  be8dc899
Oct 25, 2025
- Fix cuda compilation. · c4820d58
  Xavier Andrade authored Oct 25, 2025
  
  c4820d58
- Missing reduction of the kinetic energy. · edf3f734
  Xavier Andrade authored Oct 25, 2025
  
  edf3f734
- Correct the kinetic and external energy values for the co test. · d9648647
  Xavier Andrade authored Oct 25, 2025
  
  d9648647