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40 lines
645 B
ReStructuredText
40 lines
645 B
ReStructuredText
.. _sort_by_fock_energies:
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.. program:: sort_by_fock_energies
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=====================
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sort_by_fock_energies
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=====================
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Program that saves the current |MOs| ordered by diagonal element of the Fock operator.
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Warning : the Fock operator, and therefore its matrix elements, depends on the occupancy.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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* :c:data:`fock_matrix_mo`
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* :c:data:`mo_coef`
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* :c:data:`mo_num`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`dsort`
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* :c:func:`save_mos`
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Touches:
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.. hlist::
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:columns: 3
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* :c:data:`mo_coef`
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