89 lines
2.4 KiB
ReStructuredText
89 lines
2.4 KiB
ReStructuredText
.. _fci:
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.. program:: fci
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===
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fci
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===
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Selected Full Configuration Interaction with stochastic selection
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and PT2.
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This program performs a |CIPSI|-like selected |CI| using a
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stochastic scheme for both the selection of the important Slater
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determinants and the computation of the |PT2| correction. This
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|CIPSI|-like algorithm will be performed for the lowest states of
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the variational space (see :option:`determinants n_states`). The
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|FCI| program will stop when reaching at least one the two following
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conditions:
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* number of Slater determinants > :option:`determinants n_det_max`
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* abs(|PT2|) less than :option:`perturbation pt2_max`
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The following other options can be of interest:
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:option:`determinants read_wf`
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When set to |false|, the program starts with a ROHF-like Slater
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determinant as a guess wave function. When set to |true|, the
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program starts with the wave function(s) stored in the |EZFIO|
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directory as guess wave function(s).
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:option:`determinants s2_eig`
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When set to |true|, the selection will systematically add all the
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necessary Slater determinants in order to have a pure spin wave
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function with an |S^2| value corresponding to
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:option:`determinants expected_s2`.
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For excited states calculations, it is recommended to start with
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:ref:`cis` or :ref:`cisd` guess wave functions, eventually in
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a restricted set of |MOs|, and to set :option:`determinants s2_eig`
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to |true|.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`psi_coef`
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* :c:data:`is_zmq_slave`
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* :c:data:`do_pt2`
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* :c:data:`mo_two_e_integrals_in_map`
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* :c:data:`psi_det`
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Calls:
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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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Touches:
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.. hlist::
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:columns: 3
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* :c:data:`ci_electronic_energy`
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* :c:data:`ci_electronic_energy`
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* :c:data:`ci_energy`
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* :c:data:`ci_electronic_energy`
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* :c:data:`n_det`
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* :c:data:`n_iter`
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* :c:data:`psi_occ_pattern`
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* :c:data:`c0_weight`
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* :c:data:`psi_coef`
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* :c:data:`psi_det_sorted_bit`
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* :c:data:`psi_det`
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* :c:data:`psi_det_size`
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* :c:data:`psi_det_sorted_bit`
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* :c:data:`psi_energy`
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* :c:data:`psi_occ_pattern`
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* :c:data:`psi_energy`
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* :c:data:`pt2_stoch_istate`
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* :c:data:`state_average_weight`
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* :c:data:`threshold_generators`
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