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43 lines
904 B
ReStructuredText
43 lines
904 B
ReStructuredText
.. _save_one_e_dm:
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.. program:: save_one_e_dm
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=============
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save_one_e_dm
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=============
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Program that computes the one body density on the |MO| and |AO| basis
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for $\alpha$ and $\beta$ electrons from the wave function
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stored in the |EZFIO| directory, and then saves it into the
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:ref:`module_aux_quantities`.
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Then, the global variable :option:`aux_quantities data_one_e_dm_alpha_mo`
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and :option:`aux_quantities data_one_e_dm_beta_mo` (and the corresponding for |AO|)
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will automatically ! read this density in the next calculation.
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This can be used to perform damping on the density in |RSDFT| calculations (see
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:ref:`module_density_for_dft`).
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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:`routine_save_one_e_dm`
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Touches:
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.. hlist::
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:columns: 3
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* :c:data:`read_wf`
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