Quantum-Dynamics-Hub/libra-code: Libra v5.8.0: F-tracking and simplified NAC phase correction
Creators
Description
The main changes
The new F-tracking and simplified NAC phase correction are added and tested (the main reason for this release)
Libra/MOPAC interface is developed but is yet to be demonstrated;
QTSH is implemented but is yet to be demonstrated
A critical bugfix in the step3 of Libra/cp2k interface - to possibly help solve the sudden jump problems we have observed recently
The documentation of the main function in
libra_py.dynamics.tsh.compute
is updated and is now consistent with the parameters of thedyn_control_params
class.Surface hopping in diabatic representation is added and is being tested by Daeho Han; within this development, new variable to hold active diabatic state indices for all trajectories are added. Several ways of computing diabatic populations are added: based on counting trajectories and on transformation of adiabatic SE or SH populations.
Added auxiliary function to determine the active space selection in step3 of Libra/cp2k interface.
More formal changelog:
- Update QTSH by @DaehoHan in https://github.com/Quantum-Dynamics-Hub/libra-code/pull/212
- Bug fixes for ML workflow, step3, CP2K methods and data reading for BLLZ by @MohammadShakiba in https://github.com/Quantum-Dynamics-Hub/libra-code/pull/213
- Added an auxiliary function to step 3 for generating new active spaces based on the number of occupied and unoccupied orbitals by @MohammadShakiba in https://github.com/Quantum-Dynamics-Hub/libra-code/pull/214
- Reuse the rep_sh param to consider hops in the diabatic representation by @DaehoHan in https://github.com/Quantum-Dynamics-Hub/libra-code/pull/215
- Bug fixes for step3 many-body by @MohammadShakiba in https://github.com/Quantum-Dynamics-Hub/libra-code/pull/216
Full Changelog: https://github.com/Quantum-Dynamics-Hub/libra-code/compare/v5.7.1...v5.8.0
Files
Quantum-Dynamics-Hub/libra-code-v5.8.0.zip
Files
(46.6 MB)
Name | Size | Download all |
---|---|---|
md5:57c1d79795610f5445448f9170117bdf
|
46.6 MB | Preview Download |
Additional details
Related works
- Is supplement to
- Software: https://github.com/Quantum-Dynamics-Hub/libra-code/tree/v5.8.0 (URL)