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bb23d6a5b5
+ 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) |
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.. | ||
atomic_radii.irp.f | ||
EZFIO.cfg | ||
inertia.irp.f | ||
NEED | ||
nuclei.irp.f | ||
point_charges.irp.f | ||
README.rst | ||
write_pt_charges.py |
====== nuclei ====== This module contains data relative to the nuclei (coordinates, charge, nuclear repulsion energy, etc). The coordinates are expressed in atomic units.