mirror of
https://github.com/LCPQ/quantum_package
synced 2024-10-20 06:48:20 +02:00
38 lines
521 B
ReStructuredText
38 lines
521 B
ReStructuredText
|
.. _iterations:
|
||
|
|
||
|
.. program:: iterations
|
||
|
|
||
|
.. default-role:: option
|
||
|
|
||
|
=============
|
||
|
IterativeSave
|
||
|
=============
|
||
|
|
||
|
Module which saves the computed energies for an extrapolation to the |FCI| limit.
|
||
|
|
||
|
|
||
|
|
||
|
EZFIO parameters
|
||
|
----------------
|
||
|
|
||
|
.. option:: n_iter
|
||
|
|
||
|
Number of saved iterations
|
||
|
|
||
|
Default: 1
|
||
|
|
||
|
.. option:: n_det_iterations
|
||
|
|
||
|
Number of determinants at each iteration
|
||
|
|
||
|
|
||
|
.. option:: energy_iterations
|
||
|
|
||
|
The variational energy at each iteration
|
||
|
|
||
|
|
||
|
.. option:: pt2_iterations
|
||
|
|
||
|
The |PT2| correction at each iteration
|
||
|
|