mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-16 02:53:51 +01:00
56 lines
1.1 KiB
ReStructuredText
56 lines
1.1 KiB
ReStructuredText
.. _pt2:
|
|
|
|
.. program:: pt2
|
|
|
|
===
|
|
pt2
|
|
===
|
|
|
|
|
|
|
|
|
|
Second order perturbative correction to the wave function contained
|
|
in the |EZFIO| directory.
|
|
|
|
This programs runs the stochastic |PT2| correction on all
|
|
:option:`determinants n_states` wave functions stored in the |EZFIO|
|
|
directory.
|
|
|
|
The main option for the |PT2| correction is the
|
|
:option:`perturbation pt2_relative_error` which is the relative
|
|
stochastic error on the |PT2| to reach before stopping the
|
|
sampling.
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`is_zmq_slave`
|
|
* :c:data:`mo_two_e_integrals_in_map`
|
|
* :c:data:`psi_energy`
|
|
* :c:data:`read_wf`
|
|
* :c:data:`threshold_generators`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`run`
|
|
* :c:func:`run_slave_cipsi`
|
|
|
|
Touches:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`distributed_davidson`
|
|
* :c:data:`pt2_e0_denominator`
|
|
* :c:data:`pt2_stoch_istate`
|
|
* :c:data:`read_wf`
|
|
* :c:data:`selection_weight`
|
|
* :c:data:`state_average_weight`
|
|
* :c:data:`threshold_generators`
|