-
Notifications
You must be signed in to change notification settings - Fork 0
baopengbp/occ-fft
Folders and files
| Name | Name | Last commit message | Last commit date | |
|---|---|---|---|---|
Repository files navigation
openMP+MPI occ-fft: make FFTDF faster for gamma and k-points PBC system by using occ- method It is just an uniform grids occ-sgX for PBC system by using FFT to get 1e integrals The openMP+MPI occ-fft is already in mpi4pyscf dev version, see the example 01-parallel_krhf_occ.py to do calculation. Need PySCF
About
No description, website, or topics provided.
Resources
Stars
Watchers
Forks
Releases
No releases published
Packages 0
No packages published