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51 lines
1.1 KiB
ReStructuredText
51 lines
1.1 KiB
ReStructuredText
.. _save_natorb:
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.. program:: save_natorb
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===========
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save_natorb
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===========
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Save natural |MOs| into the |EZFIO|.
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This program reads the wave function stored in the |EZFIO| directory,
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extracts the corresponding natural orbitals and setd them as the new
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|MOs|.
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If this is a multi-state calculation, the density matrix that produces
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the natural orbitals is obtained from an average of the density
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matrices of each state with the corresponding
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:option:`determinants state_average_weight`
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`read_wf`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic`
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* :c:func:`ezfio_set_mo_one_e_ints_io_mo_integrals_n_e`
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* :c:func:`ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo`
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* :c:func:`ezfio_set_mo_one_e_ints_io_mo_one_e_integrals`
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* :c:func:`ezfio_set_mo_two_e_ints_io_mo_two_e_integrals`
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* :c:func:`save_natural_mos`
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* :c:func:`save_ref_determinant`
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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_occ`
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* :c:data:`read_wf`
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