mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-04 21:24:02 +01:00
b91c9ebad1
* 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
22 lines
471 B
ReStructuredText
22 lines
471 B
ReStructuredText
=====
|
|
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.
|