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qp2/src/nuclei
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Anthony Scemama 6b4b7afbe4
Merge branch 'macos' into dev-stable
2023-10-23 15:30:35 +02:00
..
atomic_radii.irp.f changed some radiis for DFT 2019-08-30 20:00:29 +02:00
EZFIO.cfg Added Jastrow parameters in EZFIO 2023-09-19 15:26:50 +02:00
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 Fixed the pt_charges bug: 2023-06-12 13:36:01 +02:00
point_charges.irp.f Fixed the pt_charges bug: 2023-06-12 13:36:01 +02:00
README.rst Initial commit 2019-01-25 11:39:31 +01:00
write_pt_charges.py Merge branch 'macos' into dev-stable 2023-10-23 15:30:35 +02:00

README.rst 

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

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