mirror of
https://github.com/LCPQ/quantum_package
synced 2025-01-13 22:36:11 +01:00
===== 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.