Short descriptions of key source files.
| Path | Description |
|---|---|
| abin.F90 | Main routine. |
| modules.F90 | Modules containing all basic global settings. |
| init.F90 | Big ugly init routine. Reads input parameters, restart files and checks for errors in input. |
| mdstep.f90 | Routines for propagation of equations of motion (velocity Verlet and RESPA). |
| forces.f90 | Main wrapper routine for getting forces (force_clas) and quantum forces in PIMD (force_quant). |
| force_abin.f90 | Routine that calls ab initio BASH interfaces. |
| nosehoover.f90 | Nosé-Hoover thermostat. |
| surfacehop.f90 | Surface Hopping dynamics |
| sh_integ.f90 | Propagation of electronic wavefunction in SH dynamics |
| landau_zener.f90 | Landau-Zener dynamics |
| gle.F90 | Generalized Langevin Equation thermostat |
| shake.f90 | Constraints using SHAKE algorithm. |
| analysis.f90 | Driver routine for printing output. |
| arrays.f90 | Module containing all dynamically allocated arrays. |
| random.f90 | Pseudo-random number generator. |
| vinit.f90 | Initial velocities. |
| potentials.f90 | Analytical potentials and hessians (harmonic, Morse etc.) |
| estimators.f90 | Energy and heat capacity estimators for PIMD. |
| transform.F90 | Coordinate transformations for PIMD. |