Commits · master · NPNEQ / inq · GitLab

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
- Fix: the perturbations were missing from the external energy. · c2815cb8
  Xavier Andrade authored Oct 25, 2025
  
  c2815cb8
- Remove the unused scf_step python function. · b90c5aa3
  Xavier Andrade authored Oct 25, 2025
  
  b90c5aa3
- Correct calculation of the kinetic energy for spinors. · e7186384
  Xavier Andrade authored Oct 24, 2025
  
  e7186384
Oct 24, 2025
- Reduce the kinetic energy. · e129faa9
  Xavier Andrade authored Oct 24, 2025
  
  e129faa9
- Implementation of vrrr reduce on the CPU. · d4f6b705
  Xavier Andrade authored Oct 24, 2025
  
  d4f6b705
- Directly calculate the kinetic energy instead of using the eigenvalues. · 1f51920b
  Xavier Andrade authored Oct 24, 2025
  
  1f51920b
- Add a function to calculate the expectation value of the kinetic energy operator. · d61de7a5
  Xavier Andrade authored Oct 24, 2025
  
  d61de7a5
- Add a vrrr version of gpu::reduce. · 1da8cf95
  Xavier Andrade authored Oct 24, 2025
  
  1da8cf95
- Add function separator. · b2e7059f
  Xavier Andrade authored Oct 23, 2025
  
  b2e7059f
- Merge branch 'density_fine_mesh' into 'master' · bd9081ba
  Xavier Andrade authored Oct 24, 2025
  bd9081ba
Oct 23, 2025
- Implement the calculation of the density for the fine mesh. · 51c6e6af
  Xavier Andrade authored Oct 22, 2025
  
  51c6e6af
- Implement transfer for orbital_set. · 12a492b0
  Xavier Andrade authored Oct 22, 2025
  
  12a492b0
- Implement shift_domains for orbital_set. · 1e5935eb
  Xavier Andrade authored Oct 22, 2025
  
  1e5935eb
- Use the same work function to implement transfer for fields. · e31af945
  Xavier Andrade authored Oct 22, 2025
  
  e31af945
- Split the transfer function into a part that initializes and another one that does the work. · f6daaee9
  Xavier Andrade authored Oct 22, 2025
  
  f6daaee9
Oct 22, 2025
- Print out the density cutoff · 2c2d25e0
  Xavier Andrade authored Oct 22, 2025
  
  2c2d25e0
- Add an interface option to set the density cutoff. · 9ab9c803
  Xavier Andrade authored Oct 22, 2025
  
  9ab9c803
Oct 21, 2025
- Merge branch 'optimize_grid_sizes_for_fft' into 'master' · 8d7cc447
  Xavier Andrade authored Oct 21, 2025
  8d7cc447
- Updated the field results in parallel. · 1e9948c4
  Xavier Andrade authored Oct 21, 2025
  
  1e9948c4
- Removed the b3lyp section of the hydrogen_local test because it has convergency issues. · a194d94e
  Xavier Andrade authored Oct 21, 2025
  
  a194d94e
- Updated the results for script tests. · 584593c8
  Xavier Andrade authored Oct 21, 2025
  
  584593c8
- Update results for pseudos and neon. · 27701d84
  Xavier Andrade authored Oct 20, 2025
  
  27701d84
- Update the results for diamond. · 48157adf
  Xavier Andrade authored Oct 20, 2025
  
  48157adf
- * Update the unit test results. · 36eca5b6
  Xavier Andrade authored Oct 20, 2025
  
  36eca5b6
- Update the results for the field and field_set unit tests. · f21355c0
  Xavier Andrade authored Oct 20, 2025
  
  f21355c0
- * Define a good_size function. · 99ab6913
  Xavier Andrade authored Oct 20, 2025
  99ab6913
- * Check for good sizes when refining the grid. · 52530071
  Xavier Andrade authored Oct 20, 2025
  52530071
- Optimize the sizes for the FFTs to be multiples of small primes. · c34443bc
  Xavier Andrade authored Oct 20, 2025
  
  c34443bc