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49 lines
1.1 KiB
ReStructuredText
49 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 folder,
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extracts the corresponding natural orbitals and set them as the new MOs
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If this is a multi-state calculation, the density matrix that produces the natural orbitals
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is obtained from a state-averaged of the density matrices of each state with the corresponding state_average_weight (see the doc of 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_e_n`
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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_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_occ`
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* :c:data:`read_wf`
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