CLstunfti is an extendable Python toolbox to compute scattering of electrons with a given kinetic energy in liquids and amorphous solids. It uses a continuum trajectory model with differential ionization and scattering cross sections as input to simulate the motion of the electrons through the medium.
The module CLstunfti makes CLstunfti available to the world by providing a documentation of the toolbox and inline documentations of the source code, as well as a set of examples that can also be used for testing.
- Spin orbit coupling smoothing. The Spin orbit coupling smoothing module is to smooth spin orbit couplings along internuclear distance.
- Direct Dynamics Database improvements code. The Direct Dynamics Database The Direct Dynamics Database module is an improved, more efficient version of the database used to provide the potential energy surfaces in the Direct Dynamics variational multi-configuration Gaussian wavepacket (DD-vMCG) method [Wor1] which is included in the powerful and flexible Quantics package program [Wor2].