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qp2/src/cas_based_on_top/README.rst

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2020-04-07 11:42:29 +02:00
==============
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.