9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-01 02:05:18 +02:00
qp2/plugins/local/cas_based_on_top/README.rst

10 lines
330 B
ReStructuredText

==============
on_top_density
==============
This plugin proposes different routines/providers to compute the on-top pair density of a CAS-based wave function.
This means that all determinants in psi_det must belong to an active-space.
As usual, see the file "example.irp.f" to get introduced to the main providers/routines.