New Features
- Add esp charge and resp charge by @wxj6000 in #208
- New Rys kernel by @sunqm in #221
- Optimize nuclear gradients using new Rys kernel by @sunqm in #224
- GPU kernel for analytical hessian by @sunqm in #227
- Add QM/MM by @MoleOrbitalHybridAnalyst in #218
Improvements
- Improved compatiability with pyscf 2.7.0 by @wxj6000 in #216
- Add skipping SCF cycles by @kvkarandashev in #229
- Skip building gint, gvhf, ... when building libxc by @wxj6000 in #210
Bugfix
- Typo in build_wheels.sh by @wxj6000 in #209
- Typo in dft_driver.py by @wxj6000 in #220
- Bugfix: cusolver error when specifying gpu by @wxj6000 in #213
- Bugfix: error in int2c2e by @wxj6000 in #212
- Bugfix: inconsistent gradient with CPU. Improved to_cpu, uks gradient, and grid_response by @wxj6000 in #230
- Bugfix: recompute int3c2e in DF UHF by @wxj6000 in #226
New Contributors
- @MoleOrbitalHybridAnalyst made their first contribution in #218
- @kvkarandashev made their first contribution in #229
Full Changelog: v1.0.2...v1.1.0
Contributors
sunqm, wxj6000, and 2 other contributors