Commits · 0.95 · alphataubio / inq · GitLab

Sep 30, 2024
- Merge branch 'force_reorganization' into 'master' · 2292a588
  Xavier Andrade authored Sep 30, 2024
  View commits for tag 0.95 0.95
  
  2292a588
- Renamed forces.hpp to forces_stress.hpp. · 410ab84b
  Xavier Andrade authored Sep 29, 2024
  
  410ab84b
Sep 29, 2024
- Define a structure for the forces and stress, do the calculation in the constructor. · f64c51f8
  Xavier Andrade authored Sep 28, 2024
  
  f64c51f8
Sep 28, 2024
- Move forces to observables:: · 5270c954
  Xavier Andrade authored Sep 28, 2024
  
  5270c954
- Merge branch 'non_collinear_XC' into 'master' · 3eee860e
  Xavier Andrade authored Sep 28, 2024
  3eee860e
Sep 27, 2024
- Merge branch 'fix_initial_eigenvalues_in_parallel' into 'master' · 0b3d7507
  Xavier Andrade authored Sep 27, 2024
  0b3d7507
Sep 26, 2024
- Merge branch 'add-numpy-to-macos-github-ci' into 'master' · bd4de802
  Alfredo Correa authored Sep 26, 2024
  bd4de802
- Added indentation header and fix file indentation. · a0035395
  Xavier Andrade authored Sep 26, 2024
  
  a0035395
- Restrict the number of spin components passed to libxc to 2. · c9fbc9dc
  Xavier Andrade authored Aug 27, 2024
  
  c9fbc9dc
- Fixed cuda compilation error. · b987aa4e
  Xavier Andrade authored Aug 27, 2024
  
  b987aa4e
- fix spacing around +/- · 0b85e9ba
  Jacopo Simoni authored Aug 21, 2024
  
  0b85e9ba
- change in mixing parameter · f72311fb
  Jacopo Simoni authored Aug 21, 2024
  
  f72311fb
- replace double with auto in compute_nvxc function · 75e27c00
  Jacopo Simoni authored Aug 20, 2024
  
  75e27c00
- non collinear nvxc calculation working · 5835d43c
  Jacopo Simoni authored Aug 18, 2024
  
  5835d43c
- final GS calculations tests · 5102dbb7
  Jacopo Simoni authored Aug 18, 2024
  
  5102dbb7
- corrections to XC potential calculation · ccea7cf0
  Jacopo Simoni authored Aug 18, 2024
  
  ccea7cf0
- nvxc comparison: the two results nvxc and nvxc_2 differ: still do not know why · a4cfd97d
  Jacopo Simoni authored Aug 10, 2024
  
  a4cfd97d
- nvxc comparison: the two results nvxc and nvxc_2 differ: still do not know why · e23b3cc8
  Jacopo Simoni authored Aug 10, 2024
  
  e23b3cc8
- show how to construct a real space field · d9a9d7ba
  Alfredo Correa authored Aug 06, 2024
  
  d9a9d7ba
- non collinear nvxc test · 6892952c
  Jacopo Simoni authored Aug 06, 2024
  
  6892952c
- new version including explicit calculation of vxc · b8d90497
  Jacopo Simoni authored Aug 06, 2024
  
  b8d90497
- change of sign in y component of magnetization · dd50423f
  Jacopo Simoni authored Jul 25, 2024
  
  dd50423f
- (1) removed commented code; (2) use member length for nvcc comptaibility; (3)... · 857fd1fa
  Jacopo Simoni authored Jul 25, 2024
  857fd1fa
- Change order of conj operation in vph · 49ead22e
  Jacopo Simoni authored Jul 25, 2024
  
  49ead22e
- Add test for non collinear ground state calculation · 2bf39a2d
  Jacopo Simoni authored Jul 25, 2024
  
  2bf39a2d
- simple hydrogen atom calculation program for debug · 57c420db
  Jacopo Simoni authored Jun 19, 2024
  
  57c420db
- main modifications needed to implement non collinear XC functional · aab88587
  Jacopo Simoni authored Jun 19, 2024
  aab88587
- fix sign minus at line 24 in local_magnetization function · 9cb261ee
  Jacopo Simoni authored Jun 19, 2024
  
  9cb261ee
- get _nspin local variable · a9d2f396
  Jacopo Simoni authored Jun 18, 2024
  
  a9d2f396
- added local_magnetization to compute the the local value of magnetization at each point · c3a9b316
  Jacopo Simoni authored Jun 18, 2024
  
  c3a9b316
- Bugfix: fix the initial eigenvalue guess when running in parallel. · 452ebe82
  Xavier Andrade authored Sep 26, 2024
  
  452ebe82
- Merge branch 'add-python3-dep-readme' into 'master' · f918c3d2
  Alfredo Correa authored Sep 26, 2024
  f918c3d2
- Merge branch 'improve_broyden' into 'master' · 666fda50
  Xavier Andrade authored Sep 26, 2024
  666fda50
- Merge branch 'update_multi_nrm2_fix' into 'master' · 60f98573
  Xavier Andrade authored Sep 26, 2024
  60f98573
- Fix cuda compilation. · e59db555
  Xavier Andrade authored Sep 24, 2024
  
  e59db555
- Avoid numerical ambiguity by explicitly multiplying by the inverse. · 1bf7eef1
  Xavier Andrade authored Sep 24, 2024
  
  1bf7eef1
- More accurate version of reduce_nrm2. The values are gathered and then reduced with nrm2. · df58ba5a
  Xavier Andrade authored Sep 24, 2024
  
  df58ba5a
- Add a test for reduce_nrm2. · 118c36aa
  Xavier Andrade authored Sep 24, 2024
  
  118c36aa
- Add a function to reduce nrm2. For the moment it just reduces the square, but... · d047124e
  Xavier Andrade authored Sep 24, 2024
  d047124e
- Use nrm2 instead dot to calculate gamma. · ffcc1586
  Xavier Andrade authored Sep 24, 2024
  
  ffcc1586