quantum_package

mirror of https://github.com/LCPQ/quantum_package synced 2025-02-22 17:39:01 +01:00

History

Anthony Scemama e70bf2800e

* 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

README.rst

====
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.