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qp2/docs/source/programs/save_one_e_dm.rst

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.. _save_one_e_dm:
.. program:: save_one_e_dm
=============
save_one_e_dm
=============
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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
stored in the |EZFIO| directory, and then saves it into the
:ref:`module_aux_quantities`.
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Then, the global variable :option:`aux_quantities data_one_e_dm_alpha_mo`
and :option:`aux_quantities data_one_e_dm_beta_mo` (and the corresponding for |AO|)
will automatically ! read this density in the next calculation.
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:
.. hlist::
:columns: 3
* :c:data:`read_wf`
Calls:
.. hlist::
:columns: 3
* :c:func:`routine_save_one_e_dm`
Touches:
.. hlist::
:columns: 3
* :c:data:`read_wf`