mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-26 14:31:44 +02:00
![Anthony Scemama](/assets/img/avatar_default.png)
* 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
32 lines
879 B
ReStructuredText
32 lines
879 B
ReStructuredText
=============
|
|
read_integral
|
|
=============
|
|
|
|
Warning: CAN NOT CHANGE THE NUMBER OF MO !
|
|
Scripts to read integrals and metadata and generates fake ezfio
|
|
|
|
Needed Modules
|
|
==============
|
|
.. Do not edit this section It was auto-generated
|
|
.. by the `update_README.py` script.
|
|
|
|
|
|
.. image:: tree_dependency.png
|
|
|
|
* `Integrals_Monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec>`_
|
|
* `Integrals_Bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec>`_
|
|
|
|
Documentation
|
|
=============
|
|
.. Do not edit this section It was auto-generated
|
|
.. by the `update_README.py` script.
|
|
|
|
|
|
`print_integrals <http://github.com/LCPQ/quantum_package/tree/master/plugins/read_integral/read_integrals_mo.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
|
|
`run <http://github.com/LCPQ/quantum_package/tree/master/plugins/read_integral/read_integrals_mo.irp.f#L8>`_
|
|
Undocumented
|
|
|