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144 lines
2.9 KiB
ReStructuredText
144 lines
2.9 KiB
ReStructuredText
.. _module_fci:
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.. program:: fci
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.. default-role:: option
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===
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fci
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===
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|CIPSI| algorithm in the full configuration interaction space.
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The user point of view
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----------------------
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* :c:func:`fci` performs |CIPSI| calculations using a stochastic scheme for both the selection and the |PT2| contribution,
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* :c:func:`pt2` computes the |PT2| contribution using the wave function stored in the |EZFIO|
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database.
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The main keywords/options for this module are:
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* :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`.
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* :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.
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* :option:`determinants n_states` : number of states to consider in the CIPSI calculation.
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* :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.
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.. note::
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For a multi-state calculation, it is recommended to start with :c:func:`cis` or :c:func:`cisd`
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wave functions as a guess.
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* :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`.
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.. note::
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For a multi-state calculation, it is recommended to start with :c:func:`cis` or :c:func:`cisd`
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wave functions as a guess.
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* :option:`determinants expected_s2` : expected value of :math:`S^2` for the desired spin multiplicity.
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The programmer point of view
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----------------------------
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This module have been created with the :ref:`cipsi` module.
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.. seealso::
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The documentation of the :ref:`cipsi` module.
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EZFIO parameters
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----------------
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.. option:: energy
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Calculated Selected |FCI| energy
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.. option:: energy_pt2
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Calculated |FCI| energy + |PT2|
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Programs
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--------
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* :ref:`fci`
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* :ref:`pt2`
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Providers
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---------
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.. c:var:: nthreads_pt2
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File : :file:`fci/environment.irp.f`
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.. code:: fortran
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integer :: nthreads_pt2
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Number of threads for Davidson
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mpi_master`
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* :c:data:`nproc`
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Subroutines / functions
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-----------------------
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.. c:function:: save_energy:
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File : :file:`fci/save_energy.irp.f`
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.. code:: fortran
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subroutine save_energy(E,pt2)
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Saves the energy in |EZFIO|.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_states`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`run_cipsi`
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* :c:func:`run_stochastic_cipsi`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`ezfio_set_fci_energy`
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* :c:func:`ezfio_set_fci_energy_pt2`
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