LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 19:43:32 +01:00
Code Releases Activity
d3f741baca
qp2/src/nuclei
History
Anthony Scemama 045f527676 Merge branch 'dev' of github.com:eginer/qp2 into eginer-dev
2023-01-26 14:06:02 +01:00
..
atomic_radii.irp.f changed some radiis for DFT 2019-08-30 20:00:29 +02:00
EZFIO.cfg moved the point charges definition in nuclei and added the interaction between the charges and nuclei 2023-01-26 11:29:36 +01:00
inertia.irp.f Initial commit 2019-01-25 11:39:31 +01:00
NEED Initial commit 2019-01-25 11:39:31 +01:00
nuclei.irp.f moved the point charges definition in nuclei and added the interaction between the charges and nuclei 2023-01-26 11:29:36 +01:00
point_charges.irp.f Merge branch 'dev' of github.com:eginer/qp2 into eginer-dev 2023-01-26 14:06:02 +01:00
README.rst Initial commit 2019-01-25 11:39:31 +01:00
write_pt_charges.py moved the point charges definition in nuclei and added the interaction between the charges and nuclei 2023-01-26 11:29:36 +01:00

README.rst 

======
nuclei
======

This module contains data relative to the nuclei (coordinates, charge,
nuclear repulsion energy, etc).
The coordinates are expressed in atomic units.