This Readme is orientated towards the PES, for a quick install guide of the calculator see: 'README_CalculatorInstallGuide'

In this folder there are two main components. The CRP PES 'input' files for O2 on Al(111), and a Python interfaced Fortran calculator that can compute the forces and energies on the PES. 
Note that to get a continuous representation for the PES this Python Calculator is required to be used, as this is where the CRP fitting happens.

The calculator was last tested on Jan 8th 2024 on: Python 3.6.8; it could also work in the deprecated python 2
The Python script will need the following modules:
- NumPy (this should install the required f2py modules as well)
- SciPy
- ASE

If you wish to know how the calculator works you can run and inspect the 'example.py' script. (and inspect the Calculator Python script: 'CRPCalculator.py')
'example.py' returns the pot E and the forces computed at coordinates given in the script.

The PES data for this O2 on At(111) CRP Pes can be found in the folder: 'O2-Al111_HSE03-13x@RPBE_CRP_data'
Note: It is imperative that you DO NOT change any file names inside this folder, as this will very likely break the Calculator.


~ R.A.B. van Bree; Leiden University, 08-01-2024
