GPU4PySCF v0.6.17 release
New Features
- SMD solvent model
- Built-in serial DFTD3 and DFTD4, disable openmp for compatibility
- Unrestricted DFT (w/o density fitting)
- Zero-copy np array
Improvements
- Improve grids generation, vxc integration, AO evaluation of DFT.
- Reduced the initialization overhead in cupy arrays.
- Optimized 2nd derivative of hcore
- timer_debug2 for profiling cuda kernels
Bugfixes
- Fixed a bug in traspose_sum cuda kernel
- Fixed a bug in screen_index
New Contributors
- @t0saki made their first contribution in #79
- @puzhichen made their first contribution in #78
Full Changelog: v0.6.9...v0.6.17
Contributors
t0saki and puzhichen