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mirror of https://github.com/LCPQ/quantum_package synced 2024-07-23 03:07:34 +02:00
quantum_package/data
Anthony Scemama e70bf2800e
Multi-state in qmcpack (#218)
* Fixes #211

* Removed debug print

* Revert input coordinates

* Fix MPI

* Multi-state modification for qmcpack

* Removed useless file
2017-12-19 18:33:34 +01:00
..
basis Fixed bug 2017-06-19 11:14:03 +02:00
ezfio_defaults n_det_max in in dets, and PT2_max and var_pt2_max are in Perturbation. Delete all the multiple occurance 2015-05-12 15:14:54 +02:00
pseudo Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master 2016-07-07 13:30:58 +02:00
Symmetry Added character tables 2017-12-15 19:24:18 +01:00
.gitignore Removed useless stuff in data (old input files) 2015-01-15 16:44:55 +01:00
qp.png merge with LCPQ 2016-07-06 16:15:47 +02:00
README.rst Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master 2016-01-26 14:43:09 +01:00
Titanium.png Added Titanium image 2016-10-07 20:58:30 +02:00

====
Data
====


This directory contains all the data files needed for the Quantum Package.

The `basis` directory contains some of the most popular basis sets, and the
`pseudo` directory contains pseudopotential data.