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qp2/src/fci/README.rst
2019-01-25 11:39:31 +01:00

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===
fci
===
|CIPSI| algorithm in the full configuration interaction space.
The user point of view
----------------------
* :c:func:`fci` performs |CIPSI| calculations using a stochastic scheme for both the selection and the |PT2| contribution,
* :c:func:`pt2` computes the |PT2| contribution using the wave function stored in the |EZFIO|
database.
The main keywords/options for this module are:
* :option:`determinants n_det_max` : maximum number of Slater determinants in the CIPSI wave function. The :command:`fci` program will stop when the size of the CIPSI wave function will exceed :option:`determinants n_det_max`.
* :option:`perturbation pt2_max` : absolute value of the |PT2| to stop the CIPSI calculation. Once the |PT2| :math:`<` :option:`perturbation pt2_max`, the CIPSI calculation stops.
* :option:`determinants n_states` : number of states to consider in the CIPSI calculation.
* :option:`determinants read_wf` : if False, starts with a ROHF-like determinant, if True, starts with the current wave function(s) stored in the |EZFIO| folder.
.. note::
For a multi-state calculation, it is recommended to start with :c:func:`cis` or :c:func:`cisd`
wave functions as a guess.
* :option:`determinants s2_eig` : if True, systematically add all the determinants needed to have a pure value of :math:`S^2`. Also, if True, it tracks only the states having the good :option:`determinants expected_s2`.
.. note::
For a multi-state calculation, it is recommended to start with :c:func:`cis` or :c:func:`cisd`
wave functions as a guess.
* :option:`determinants expected_s2` : expected value of :math:`S^2` for the desired spin multiplicity.
The programmer point of view
----------------------------
This module have been created with the :ref:`cipsi` module.
.. seealso::
The documentation of the :ref:`cipsi` module.