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41 lines
996 B
ReStructuredText
41 lines
996 B
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| folder.
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To specify an active space, the class of the mos have to set in the |EZFIO| folder (see :ref:`qp_set_mo_class`).
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The fcidump program supports 3 types of MO_class :
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* the "core" orbitals which are always doubly occupied in the calculation
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* the "del" orbitals that are never occupied in the calculation
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* the "act" orbitals that will be occupied by a varying number of electrons
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`elec_beta_num`
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* :c:data:`ezfio_filename`
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* :c:data:`core_fock_operator`
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* :c:data:`elec_num`
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* :c:data:`mo_two_e_integrals_in_map`
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* :c:data:`elec_alpha_num`
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* :c:data:`mo_one_e_integrals`
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* :c:data:`n_core_orb`
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* :c:data:`mo_integrals_threshold`
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* :c:data:`list_inact`
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* :c:data:`mo_integrals_map`
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* :c:data:`core_energy`
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