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QuantumPackage/src/nuclei
History
eginer bb23d6a5b5 Fixed the pt_charges bug: 
+ added the pt_charges integrals to the usual v_ne
  + added only the nuclei_pt_charge interaction to the usual nuclear_repulsion (and not the pt_charge_pt_charge interaction)
2023-06-12 13:36:01 +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 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 fixed stupid problem in pt_charges 2023-04-03 14:32:25 +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.