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812218a | 1 2 3 4 5 6 7 8 9 10 11 12 | 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')
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