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qp2/src/cas_based_on_top
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Emmanuel Giner 4a6f7a3a92 added some stuffs for foboscf
2021-04-08 20:37:17 +02:00
..
c_i_a_v_mos.irp.f added cas_based_on_top 2020-04-07 11:42:29 +02:00
cas_based_density.irp.f added cas_based_on_top 2020-04-07 11:42:29 +02:00
cas_based_on_top.irp.f added cas_based_on_top 2020-04-07 11:42:29 +02:00
cas_dens_prov.irp.f added cas_based_on_top 2020-04-07 11:42:29 +02:00
cas_dens_rout.irp.f added cas_based_on_top 2020-04-07 11:42:29 +02:00
cas_one_e_rdm.irp.f added cas_based_on_top 2020-04-07 11:42:29 +02:00
eff_spin_dens.irp.f added cas_based_on_top 2020-04-07 11:42:29 +02:00
example.irp.f added some stuffs for foboscf 2021-04-08 20:37:17 +02:00
NEED added cas_based_on_top 2020-04-07 11:42:29 +02:00
on_top_cas_prov.irp.f added cas_based_on_top 2020-04-07 11:42:29 +02:00
on_top_cas_rout.irp.f added cas_based_on_top 2020-04-07 11:42:29 +02:00
on_top_grad.irp.f added cas_based_on_top 2020-04-07 11:42:29 +02:00
README.rst added cas_based_on_top 2020-04-07 11:42:29 +02:00
two_body_dens_rout.irp.f removed spurious dependency 2020-04-29 15:11:48 +02:00

README.rst 

==============
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.