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42 lines
710 B
ReStructuredText
42 lines
710 B
ReStructuredText
.. _save_ortho_mos:
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.. program:: save_ortho_mos
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==============
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save_ortho_mos
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==============
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Save orthonormalized MOs in the EZFIO.
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This program reads the current MOs, computes the corresponding overlap matrix in the MO basis
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and perform a Lowdin orthonormalization : :math:`MO_{new} = S^{-1/2} MO_{guess}`.
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Thanks to the Lowdin orthonormalization, the new MOs are the most similar to the guess MOs.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mo_label`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`orthonormalize_mos`
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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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* :c:data:`mo_label`
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