Recent Libra updates

[Alexey Akimov]

Hi everyone,

It has been a while since I posted any announcements on our codes. Here are some of our recent updates:

- added a number of methods to compute/visualize the normal modes. In particular, one can get the generalized normal modes from the MD data (several methods, but some are under development) or regular normal modes from QE output and visualize them in the Jupyter notebooks. 

  See the Jupyter examples here:  https://github.com/Quantum-Dynamics-Hub/libra-code/tree/devel/notebooks

  and regular Python examples (no visualization) here:  https://github.com/Quantum-Dynamics-Hub/libra-code/tree/devel/tests/test_libra_py/test_15_normal_modes

- new flexible format to compute pDOS from the output of QE calculations. Allows you to define almost any type of projections you want. See here: https://github.com/Quantum-Dynamics-Hub/libra-code/blob/devel/tests/test_libra_py/test_16_pdos

- cleaned up the functions for the various types of rigid body manipulations (rotations, translations). The rotations can be done with respect to an arbitrary pivot point and around an arbitrary direction. See here: https://github.com/Quantum-Dynamics-Hub/libra-code/tree/devel/tests/example_8_rotation

- (a bit under development but can already be utilized): non-equilibrium Fermi Golden Rule calculations of charge transfer rates (Condon and non-Condon regions). See here: https://github.com/Quantum-Dynamics-Hub/libra-code/tree/devel/tests/test_fgr

Best,

Alexey