What's Changed
Human-generated description:
- Cleaned up and optimized the F-tracking and tNAC phase correction methodologies, added some experimental functions related to it;
- libint2 wrapper of higher moments in GTO basis (x, y, z, x^2, xy, ... z^3);
- important bug fixes in the molint implementation of some integrals with Gaussian functions, added the corresponding documentation/derivations;
- ChatGPT-generated implementation of the Munkres-Kuhn algorithm;
- Added new model Hamiltonian for phenol molecule;
- on-going development of the QTSH methodology
- added a good amount of testing modules for pytest (at the Python level)
- multiple minor and not-so-minor fixes and language style impovements, adding clang support by @foxtran
Automatically-generated info:
- Add diabatic hop features to FSSH-2 and FSSH-3 by @DaehoHan in #218
- Skipping the active state computation in the other rep if not necessary by @DaehoHan in #219
- Spin adapted configuration + bug fix for saving sd files by @MohammadShakiba in #221
- bug fix for CP2K pdos labels returning empty list by @MohammadShakiba in #222
- Fix the loop in printing 2D wavepackets by @DaehoHan in #226
- Minor fixes by @foxtran in #224
- Fix some compilation warnings/error by @foxtran in #227
- Fix qtag_potential: two overloads with and without AA-BB-CC by @foxtran in #228
- add function for fitting population by @SpringDabao in #231
- Add deco time test by @DaehoHan in #230
- New Libint functions for computing the integrals in GTOs with Cartesian moment operators by @MohammadShakiba in #229
- Bug fix for step 2 file saving and extension of states Slater determinants in step 3 by @MohammadShakiba in #233
New Contributors
- @foxtran made their first contribution in #224
- @SpringDabao made their first contribution in #231
Full Changelog: v5.8.0...v5.8.1
Contributors
foxtran, MohammadShakiba, and 2 other contributors