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47 lines
1.0 KiB
ReStructuredText
47 lines
1.0 KiB
ReStructuredText
.. _fcidump:
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.. program:: fcidump
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=======
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fcidump
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=======
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Produce a regular `FCIDUMP` file from the |MOs| stored in the |EZFIO|
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directory.
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To specify an active space, the class of the |MOs| have to set in the
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|EZFIO| directory (see :ref:`qp_set_mo_class`).
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The :ref:`fcidump` program supports 3 types of |MO| classes :
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* the *core* orbitals which are always doubly occupied in the
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calculation
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* the *deleted* orbitals that are never occupied in the calculation
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* the *active* orbitals that are occupied with a varying number of
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electrons
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`core_energy`
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* :c:data:`core_fock_operator`
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* :c:data:`elec_alpha_num`
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* :c:data:`elec_beta_num`
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* :c:data:`elec_num`
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* :c:data:`ezfio_filename`
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* :c:data:`list_act`
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* :c:data:`mo_integrals_map`
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* :c:data:`mo_integrals_threshold`
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* :c:data:`mo_one_e_integrals`
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* :c:data:`mo_two_e_integrals_in_map`
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* :c:data:`n_act_orb`
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* :c:data:`n_core_orb`
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