9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 03:23:29 +01:00
qp2/docs/source/programs/pt2.rst

60 lines
1.2 KiB
ReStructuredText
Raw Normal View History

2019-01-25 11:39:31 +01:00
.. _pt2:
.. program:: pt2
===
pt2
===
2019-01-25 14:54:22 +01:00
2019-01-29 23:10:00 +01:00
Second order perturbative correction to the wave function contained
in the |EZFIO| directory.
2019-01-25 14:54:22 +01:00
2019-01-29 23:10:00 +01:00
This programs runs the stochastic |PT2| correction on all
:option:`determinants n_states` wave functions stored in the |EZFIO|
directory.
2019-01-25 11:39:31 +01:00
2019-01-29 23:10:00 +01:00
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.
2019-01-25 11:39:31 +01:00
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`
2019-01-25 14:54:22 +01:00
* :c:data:`pt2_e0_denominator`
2019-01-25 11:39:31 +01:00
* :c:data:`pt2_stoch_istate`
* :c:data:`read_wf`
* :c:data:`state_average_weight`
* :c:data:`threshold_generators`