mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-24 13:32:04 +02:00
55 lines
1.2 KiB
ReStructuredText
55 lines
1.2 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 "n_states" wave function stored in the EZFIO folder (see :option:`determinant n_states`).
|
|
|
|
The option for the PT2 correction are the "pt2_relative_error" which is the relative stochastic
|
|
|
|
error on the PT2 to reach before stopping the stochastic sampling. (see :option:`perturbation pt2_relative_error`)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`is_zmq_slave`
|
|
* :c:data:`mo_two_e_integrals_in_map`
|
|
* :c:data:`psi_energy`
|
|
* :c:data:`threshold_generators`
|
|
* :c:data:`read_wf`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`run`
|
|
* :c:func:`run_slave_cipsi`
|
|
|
|
Touches:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`fock_matrix_ao_alpha`
|
|
* :c:data:`fock_matrix_ao_alpha`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`distributed_davidson`
|
|
* :c:data:`level_shift`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`pt2_e0_denominator`
|
|
* :c:data:`pt2_stoch_istate`
|
|
* :c:data:`read_wf`
|
|
* :c:data:`state_average_weight`
|
|
* :c:data:`threshold_generators`
|