Overview of package emd
Methods for Ehrenfest molecular dynamics
- Routines to apply a delta pulse for RTP and EMD
- Utility functions that are needed for RTP/EMD in combination with HF or hybrid functionals (needs to deal with imaginary KS and P
- Routines for calculating a complex matrix exponential.
- Routines for propagating the orbitals
- Routine for the real time propagation output.
- Routines needed for EMD
- Routines for that prepare rtp and EMD