qp2/docs/source/modules/fci.rst

.. _module_fci: 
 
.. program:: fci 
 
.. default-role:: option 
 
===
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.


 
 
 
EZFIO parameters 
---------------- 
 
.. option:: energy
 
    Calculated Selected |FCI| energy
 
 
.. option:: energy_pt2
 
    Calculated |FCI| energy + |PT2|
 
 
 
Programs 
-------- 
 
 * :ref:`fci` 
 * :ref:`pt2` 
 
Providers 
--------- 
 
.. c:var:: do_ddci


    File : :file:`fci/class.irp.f`

    .. code:: fortran

        logical	:: do_only_1h1p	
        logical	:: do_ddci	


    In the FCI case, all those are always false


 
.. c:var:: do_only_1h1p


    File : :file:`fci/class.irp.f`

    .. code:: fortran

        logical	:: do_only_1h1p	
        logical	:: do_ddci	


    In the FCI case, all those are always false


 
 
Subroutines / functions 
----------------------- 
 
.. c:function:: save_energy:


    File : :file:`fci/save_energy.irp.f`

    .. code:: fortran

        subroutine save_energy(E,pt2)


    Saves the energy in |EZFIO|.

    Needs:

    .. hlist::
       :columns: 3

       * :c:data:`n_states`

    Called by:

    .. hlist::
       :columns: 3

       * :c:func:`run_cipsi`
       * :c:func:`run_stochastic_cipsi`

    Calls:

    .. hlist::
       :columns: 3

       * :c:func:`ezfio_set_fci_energy`
       * :c:func:`ezfio_set_fci_energy_pt2`