LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-25 22:03:51 +01:00
Code Issues Releases Wiki Activity
ff37982d15
quantum_package/plugins/tapplencourt/pyscf
History
Anthony Scemama ff37982d15 A lot of cleaning
2018-10-19 17:08:38 +02:00
..
NEED A lot of cleaning 2018-10-19 17:08:38 +02:00
pyscf.main.irp.f Cleaning plugins 2018-10-19 11:32:58 +02:00
PyscfToQp.py Cleaning plugins 2018-10-19 11:32:58 +02:00
README.rst Cleaning plugins 2018-10-19 11:32:58 +02:00

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.