quantum_package

mirror of https://github.com/LCPQ/quantum_package synced 2025-03-16 05:36:51 +01:00

History

Anthony Scemama 8a5585c4be Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master

Conflicts:
	ocaml/qp_create_ezfio_from_xyz.ml
	ocaml/qp_edit.ml
	tests/bats/qp.bats

2016-01-26 14:43:09 +01:00

basis

Added basis sets as text files.

2016-01-25 23:38:07 +01:00

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

Pseudo in OCaml

2016-01-25 15:44:15 +01:00

.gitignore

Removed useless stuff in data (old input files)

2015-01-15 16:44:55 +01:00

README.rst

Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master

2016-01-26 14:43:09 +01:00

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.