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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 |
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| .. | ||
| create_ezfio.py | ||
| Gen_Ezfio_from_integral.sh | ||
| NEEDED_CHILDREN_MODULES | ||
| print_integrals_ao.irp.f | ||
| print_integrals_mo.irp.f | ||
| read_integrals_achocol.irp.f | ||
| read_integrals_ao.irp.f | ||
| read_integrals_mo_chocol.irp.f | ||
| read_integrals_mo.irp.f | ||
| README.rst | ||
| tree_dependency.png | ||
============= 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