Revised xTB/Libra workflow
Major Changes
- Revised the installation instructions and CMakeLists to work with the newer version of Libint2. Added links to the installation videotutorials.
- Added the option to conduct the NBRA calculations without explicitly running many trajectories. In this case, one Hamiltonian is computed for each nuclear trajectory and re-used by many stochastic trajectories.
- Fixed the bug in the step2 of the NBRA methodology with xTB/Libra, where S AO matrices were used instead of St AO matrices.
- Fixed model Hamiltonians of Zhu in the models collection to correctly work in multi-trajectory settings
- in the QTAG: added new LHAe and BATe routines.
What's Changed
- Devel by @mdutra21 in #153
- Bug fixes + NBRA type calculations for step4 by @MohammadShakiba in #154
Full Changelog: v5.2.0...v5.2.1