A one-step script to convert GTH pseudopotential to ".upf" format using CP2K's ATOM module.

Numerical orbitals in ".orb" format for ABACUS can also generated by calling gaussian_orbital_for_ABACUS.

Usage

1. Prepare a json file "input.json" containing the following infomation: (cp2k_path should be the path containing "exe" and "data" directory)

   {
       "cp2k_path": "/home/pkgs/cp2k", 
       "element": "H",
       "xc": "LDA",
       "valence": 1,
       "prefix": "H-GTH-LDA"
   }

2. Run the following command:

   python3 /path/to/gth2upf.py input.json

   It generates ".upf" pseudopotential file with the intermediate CP2K input (".inp") and output (".out") files in current directory.

3. If you also want to generate ".orb" file of this element, set the following infomation to the "input.json" file:

   {
       "cp2k_path": "/home/pkgs/cp2k", 
       "element": "H",
       "basis_type": "DZVP",
       "basis_rcut": 14
   }

   and then run:

   python3  /path/to/genorb.py input.json