Commits · master · NPNEQ / inq · GitLab

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
- Implement the function nextprod, that calculates the smaller prime product larger that a value. · ab47d537
  Xavier Andrade authored Oct 20, 2025
  
  ab47d537
- Merge branch 'libpaw_dev' into 'master' · 3333ccb0
  Xavier Andrade authored Oct 21, 2025
  3333ccb0
Oct 20, 2025
- Merge branch 'remove_spinor_class' into 'master' · 9efdc40b
  Xavier Andrade authored Oct 20, 2025
  9efdc40b
- Merge branch 'reverse_fourier_space_order' into 'master' · 83b3b90c
  Xavier Andrade authored Oct 20, 2025
  83b3b90c
- Remove the spinor class that it is not used. · 1b21552b
  Xavier Andrade authored Oct 20, 2025
  
  1b21552b
- Check the grid order is the correct one in transform. · c80b14a8
  Xavier Andrade authored Oct 20, 2025
  
  c80b14a8
- Avoid an extra transposition by using reverse order only in parallel. · 58217a49
  Xavier Andrade authored Oct 20, 2025
  
  58217a49
Oct 19, 2025
- Use i0, i1, and i2 for indices in fourier_space. · e73c1dee
  Xavier Andrade authored Oct 18, 2025
  
  e73c1dee
- Update fourier transforms to use the new order. · d03d3f35
  Xavier Andrade authored Oct 17, 2025
  d03d3f35
- Reverse the order of the indices in fourier_space. · 4cc8c816
  Xavier Andrade authored Oct 17, 2025
  
  4cc8c816
- Rename the coordinates in fourier_space to make them independent of · f3b5aa63
  Xavier Andrade authored Oct 17, 2025
  f3b5aa63
- Merge branch 'mixed_local_and_local_pseudos' into 'master' · 0f085119
  Xavier Andrade authored Oct 19, 2025
  0f085119
Oct 18, 2025
- Add a test for the HF molecule with a a local pseudo for H. · 37206245
  Xavier Andrade authored Aug 24, 2025
  37206245
- Converted the hydrogen local test to a bash script. · 585c0f1f
  Xavier Andrade authored Aug 24, 2025
  
  585c0f1f
- Merge branch 'field_allocate_max_size' into 'master' · 6451b617
  Xavier Andrade authored Oct 18, 2025
  6451b617
- Correct the generation of the cubic view. · fb8ae73a
  Xavier Andrade authored Sep 24, 2025
  
  fb8ae73a
- shift_domains now can be done without reallocation. · ebaa5140
  Xavier Andrade authored Sep 24, 2025
  
  ebaa5140
- Fix an operation. · eb7c4400
  Xavier Andrade authored Sep 24, 2025
  
  eb7c4400
- Allocate the same size array in all processes for field. · 6f5e9766
  Xavier Andrade authored Sep 24, 2025
  
  6f5e9766
Oct 17, 2025
- Merge branch 'change_fourier_transform_intermediate_order' into 'master' · 6080299a
  Xavier Andrade authored Oct 17, 2025
  6080299a
- Merge branch 'inq_spin_paper_in_readme' into 'master' · 1aef1078
  Xavier Andrade authored Oct 17, 2025
  1aef1078
Oct 16, 2025
- Increase the number of steps for hydrogen local. · 84ead33c
  Xavier Andrade authored Oct 16, 2025
  
  84ead33c
- Make the fourier transform use the new transposition order. · 7c30a4b3
  Xavier Andrade authored Oct 03, 2025
  
  7c30a4b3
- Make transpose_forward return an array in zyx order (and the reverse for transpose_backward). · 6e7f21e5
  Xavier Andrade authored Oct 03, 2025
  
  6e7f21e5
- pass by reference, likely a typo · 58d5e333
  Alfredo Correa authored Oct 13, 2025 and Xavier Andrade committed Oct 16, 2025
  
  58d5e333
- added unit test for orthogonalizing w.r.t. to any operator · 1814da4a
  Minh Nguyen authored Oct 16, 2025
  
  1814da4a
- Add the reference to the spin dynamics paper in the README. · 0dbb2670
  Xavier Andrade authored Oct 16, 2025
  
  0dbb2670
Oct 15, 2025
- updated pseudopod commit to avoid sign compare Werror in CI · 01057ba2
  Minh Nguyen authored Oct 15, 2025
  
  01057ba2
- changed multiply_by_coefficients to be more generalized · f7357f7a
  Minh Nguyen authored Oct 15, 2025
  
  f7357f7a