LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2025-02-17 14:14:03 +01:00
Code Releases Activity
qp2/src/nuclei
History
Anthony Scemama 5b6ecfa564
Some checks reported errors
continuous-integration/drone/push Build was killed
Details
Improve thread-safety
2023-04-17 17:03:16 +02:00
..
atomic_radii.irp.f
changed some radiis for DFT
2019-08-30 20:00:29 +02:00
EZFIO.cfg
point charges work
2023-02-07 12:50:33 +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
Improve thread-safety
2023-04-17 17:03:16 +02:00
point_charges.irp.f
point charges work
2023-02-07 12:50:33 +01:00
README.rst
Initial commit
2019-01-25 11:39:31 +01:00
write_pt_charges.py
added write_pt_charges.py
2023-02-23 16:38:40 +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.