mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-26 22:41:45 +02:00
![]() * Converter for Pyscf * Scripts to read integrals and metadata and generates fake ezfio * update README * Trying to fix jbuilder bug in OCaml installation * Do AO->MO transformation from pyscf in QP * Optimization of reader due to format creux * Optimization of reader due to format creux 2 |
||
---|---|---|
.. | ||
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.