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qp2/src/nuclei
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Anthony Scemama c44d624ceb
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Added Jastrow parameters in EZFIO
2023-09-19 15:26:50 +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
python -> python3
2023-08-21 14:54:41 +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.