quantum_package

mirror of https://github.com/LCPQ/quantum_package synced 2025-01-08 20:33:26 +01:00

History

Anthony Scemama 94f01c0892 Bugs to fix (#50 ) * Add config for knl * Add mising readme * Add .gitignore * Add pseudo to qp_convert * Working pseudo * Dressed matrix for pt2 works for one state * now eigenfunction of S^2 * minor modifs in printing * Fixed the perturbation with psi_ref instead of psi_det * Trying do really fo sin free multiple excitations * Beginning to merge MRCC and MRPT * final version of MRPT, at least I hope * Fix 404: Update Zlib Url. * Delete ifort_knl.cfg * Update module_handler.py * Update pot_ao_pseudo_ints.irp.f * Update map_module.f90 * Restaure map_module.f90 * Update configure * Update configure * Update sort.irp.f * Update sort.irp.f * Update selection.irp.f * Update selection.irp.f * Update dressing.irp.f * TApplencourt IRPF90 -> LCPQ * Remove `irpf90.make` in dependency * Update configure * Missing PROVIDE * Missing PROVIDE * Missing PROVIDE * Missing PROVIDE * Update configure * pouet * density based mrpt2 * debugging FOBOCI * Added SCF_density * New version of FOBOCI * added density.irp.f * minor changes in plugins/FOBOCI/SC2_1h1p.irp.f * added track_orb.irp.f * minor changes * minor modifs in FOBOCI * med * Minor changes * minor changes * strange things in MRPT * minor modifs mend * Fix #185 (Graphviz API / Python 2.6) * beginning to debug dft * fixed the factor 2 in lebedev * DFT integration works for non overlapping densities * DFT begins to work with lda * KS LDA is okay * added core integrals * mend * Beginning logn range integrals * Trying to handle two sets of integrals * beginning to clean erf integrals * Handling of two different mo and ao integrals map		2017-04-20 08:36:11 +02:00
..
.gitignore	Downgraded ZeroMQ to 4.0.7	2015-12-04 20:02:35 +01:00
fcidump.irp.f	Bugs to fix (#50 )	2017-04-20 08:36:11 +02:00
NEEDED_CHILDREN_MODULES	Bugs to fix (#50 )	2017-04-20 08:36:11 +02:00
README.rst	CISD save energy	2015-09-11 15:30:44 +02:00
tree_dependency.png	Added target_pt2_qmc	2015-10-19 17:28:08 +02:00

README.rst

==============
FCIdump Module
==============

Interface for the `NECI <https://github.com/ghb24/NECI_STABLE>`_ Full-CI QMC program.

Documentation
=============

.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.

`fcidump <http://github.com/LCPQ/quantum_package/tree/master/src/FCIdump/fcidump.irp.f#L1>`_
  Undocumented

Needed Modules
==============

.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.

.. image:: tree_dependency.png

* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_

Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.


.. image:: tree_dependency.png

* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_

Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.


`fcidump <http://github.com/LCPQ/quantum_package/tree/master/plugins/FCIdump/fcidump.irp.f#L1>`_
  Undocumented