mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-26 14:23:43 +01:00
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.
|