1_data_prepare/data/disp-21/reconstruction/calc.py

from HPRO import PW2AOkernel

kernel = PW2AOkernel(
    lcao_interface='siesta',
    lcaodata_root='../../../../aobasis',
    hrdata_interface='qe-bgw',
    vscdir='../scf/VSC',
    upfdir='../../../../pseudos',
    ecutwfn=30
)
kernel.run_pw2ao_rs('./aohamiltonian')