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NEEDED_CHILDREN_MODULES | ||
pyscf.main.irp.f | ||
PyscfToQp.py | ||
README.rst |
===== pyscf ===== Converter from Pyscf to Quatum Package for Molecules AND Solids Import this script in your Pyscf input. Use as follow: ``` from MolPyscfToQP import pyscf2QP pyscf2QP(cell,mf,kpts=kpts,int_threshold = 1E-15) ``` Needed Modules ============== .. Do not edit this section It was auto-generated .. by the `update_README.py` script. Documentation ============= .. Do not edit this section It was auto-generated .. by the `update_README.py` script.