LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-11-05 05:33:56 +01:00
Code Issues Releases Wiki Activity
4ba5b79eb3
quantum_package/plugins/pyscf
History
Anthony Scemama b91c9ebad1
Merge Anouar (#69) 
* 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
2018-05-07 12:06:25 +02:00
..
NEEDED_CHILDREN_MODULES Merge Anouar (#69) 2018-05-07 12:06:25 +02:00
pyscf.main.irp.f Merge Anouar (#69) 2018-05-07 12:06:25 +02:00
PyscfToQp.py Merge Anouar (#69) 2018-05-07 12:06:25 +02:00
README.rst Merge Anouar (#69) 2018-05-07 12:06:25 +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.