Commits · v0.5.0 · Abhishek Bagusetty / inq · GitLab

Jun 10, 2021
- Merge branch 'do_not_calculate_forces' into 'master' · b60388d4
  Xavier Andrade authored Jun 10, 2021
  View commits for tag v0.5.0 v0.5.0
  
  b60388d4
- Merge branch 'batched_gemms_projector' into 'master' · 5f7448b3
  Xavier Andrade authored Jun 10, 2021
  5f7448b3
- Merge branch 'parallel_fixes' into 'master' · 71cb820d
  Xavier Andrade authored Jun 10, 2021
  71cb820d
Jun 09, 2021
- Do not calculate the ground state forces by default. · bfe618b2
  Xavier Andrade authored Jun 09, 2021
  
  bfe618b2
- Do not calculate the forces at the beggining of TD, unless needed for · 95d2bfad
  Xavier Andrade authored Jun 09, 2021
  95d2bfad
- Removed some left over debugging stuff. · acd61448
  Xavier Andrade authored Jun 09, 2021
  
  acd61448
- Use a batched gemm in the second half of the projection. · a49d0b53
  Xavier Andrade authored Jun 09, 2021
  
  a49d0b53
- Sync after cublas. · 9c78d9fa
  Xavier Andrade authored Jun 09, 2021
  
  9c78d9fa
- Avoid the size 0 case. · d36ec4ec
  Xavier Andrade authored Jun 09, 2021
  
  d36ec4ec
- Use batched gemm for the non local projector. · 6670aee8
  Xavier Andrade authored Jun 09, 2021
  
  6670aee8
- Add a profiling region for the communication in diagonalize. · 1c349df1
  Xavier Andrade authored Jun 08, 2021
  
  1c349df1
- Do the dense diagonalization in one node and broadcast. · 7e988098
  Xavier Andrade authored Jun 08, 2021
  
  7e988098
- Cannot use the collective version of file reads here. · 880efeae
  Xavier Andrade authored Jun 08, 2021
  
  880efeae
Jun 08, 2021
- Merge branch 'fix_parallelization_topology' into 'master' · d71ecf16
  Xavier Andrade authored Jun 08, 2021
  d71ecf16
- Merge branch 'aluminum_supercell' into 'master' · 621a0ac7
  Xavier Andrade authored Jun 08, 2021
  621a0ac7
- Select the paralelization for the real time test. · 92261200
  Xavier Andrade authored Jun 07, 2021
  
  92261200
- Allow the gs and td calculations to use a different parallelization. · 0dbe9277
  Xavier Andrade authored Jun 07, 2021
  
  0dbe9277
- Do a TD calculation in aluminum. · 02bdd381
  Xavier Andrade authored Jun 07, 2021
  
  02bdd381
- Return false when cannot load a restart. · 5e93f526
  Xavier Andrade authored Jun 07, 2021
  
  5e93f526
- Missing include in inq.hpp. · 8147fc97
  Xavier Andrade authored Jun 07, 2021
  
  8147fc97
Jun 07, 2021
- Renamed the al32 test to aluminum and generate the supercell from a · 32fd9719
  Xavier Andrade authored Jun 07, 2021
  32fd9719
- Hack to make the occupations work with parallelization in states.x · 49be7c6d
  Xavier Andrade authored Jun 07, 2021
  
  49be7c6d
- Assert that sum receives two arrays of the same size. · 7be06a3f
  Xavier Andrade authored Jun 07, 2021
  
  7be06a3f
Jun 06, 2021
- Assert that none of the nodes are empty. · ad7a016d
  Xavier Andrade authored Jun 05, 2021
  
  ad7a016d
- Changed the constructor of electrons so that the cartesian · 990ef089
  Xavier Andrade authored Jun 05, 2021
  990ef089
Jun 03, 2021
- Merge branch 'bugfix_update_ionic_energy' into 'master' · a5d0e4b0
  Xavier Andrade authored Jun 03, 2021
  a5d0e4b0
- Bugfix: the ionic energy was not updated in the propagation. · b8457b8c
  Xavier Andrade authored Jun 03, 2021
  
  b8457b8c
Jun 02, 2021
- Merge branch 'paper_input_example' into 'master' · 9bc7ca13
  Xavier Andrade authored Jun 02, 2021
  9bc7ca13
- Added constexpr to quantity, to avoid cuda errors. · b942eb15
  Xavier Andrade authored Jun 02, 2021
  
  b942eb15
- Run the h2o td test with state parallelization. · 9c419aa2
  Xavier Andrade authored Jun 01, 2021
  
  9c419aa2
- Add an example of the input file that goes in the paper. · 530ccfd4
  Xavier Andrade authored Jun 01, 2021
  
  530ccfd4
- Define input::coord. · 98cf5f91
  Xavier Andrade authored Jun 01, 2021
  
  98cf5f91
- Defined autocast_quanity that is compatible with a double. · 28293dfd
  Xavier Andrade authored Jun 01, 2021
  
  28293dfd
- Implemented the unary - operator quantity. · 05f344d7
  Xavier Andrade authored May 31, 2021
  
  05f344d7
- Use the inq include. · c42850f5
  Xavier Andrade authored May 31, 2021
  
  c42850f5
- Implement division of a quantity by a scalar. · dd15fdda
  Xavier Andrade authored May 31, 2021
  
  dd15fdda
- Added some files to the main inq include. · a59167ed
  Xavier Andrade authored May 31, 2021
  
  a59167ed
- Merge branch 'update_multi' into 'master' · 61a06ac2
  Xavier Andrade authored Jun 02, 2021
  61a06ac2
Jun 01, 2021
- Use a single block of memory for the xc test. · 42a34664
  Xavier Andrade authored Jun 01, 2021
  
  42a34664
- Avoid prefetching in the XC tests. To make it run faster. · 0b267025
  Xavier Andrade authored May 31, 2021
  
  0b267025