v5.11.0
Human generated release notes
- Polariton model for Shin-Metiu Hamiltonian (Yuchen Wang of Norah Hoffmann's group)
- kc-RPMD for classical nuclear limit is fully-functional (Victor Suarez of Joshua Kretchmer's group)
- added Langevin thermostat (Victor Suarez of Joshua Kretchmer's group)
- citools module for handling configuration state functions CSFs of different spin multiplicities, as well as related functions such as recursive calculation of Clebsch-Gordan coefficients, determinants reordering, and preparation of determinant-to-CSF transformation matrices, interface for MOPAC (Alexey Akimov)
- simplified version for generating CSF coefficients of the singlet states (Kevin Walsh)
- large collection of TSH recipes (Mohammad Shakiba of Alexey Akimov's group)
- fix of the DISH approach for Schwartz 1 decoherence time scheme (Mohammad Shakiba of Alexey Akimov's group)
- Read-the-docs initiation, revised overall README.md and added related information pages (Alexey Akimov)
- latest updates of the Bohmian module, PyTorch Hamiltonians for exact DVR calculations
Autogenerated release notes
What's Changed
- add files for Shin–Metiu-Polariton model by @YuchenWang2015 in #257
- Revision of step 3 mapping function and printing of average decoherence rate by @MohammadShakiba in #258
- Devel by @suarez-va in #259
- upload Shin_metiu_dvr model by @YuchenWang2015 in #260
- add a section for saving .h5 file by @YuchenWang2015 in #261
- Recipes for TSH + DISH with Schwartz 1 by @MohammadShakiba in #262
- Added single excitation specific functions to citools by @ktwalsh in #263
New Contributors
- @YuchenWang2015 made their first contribution in #257
- @ktwalsh made their first contribution in #263
Full Changelog: v5.10.1...v5.11.0
Contributors
MohammadShakiba, ktwalsh, and 2 other contributors