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39 lines
785 B
ReStructuredText
39 lines
785 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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programs that computes the one body density on the mo basis for alpha and beta electrons
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from the wave function stored in the EZFIO folder, and then save it into the EZFIO folder aux_quantities.
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Then, the global variable data_one_e_dm_alpha_mo and data_one_e_dm_beta_mo will automatically read this density in a further calculation.
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This can be used to perform damping on the density in RS-DFT calculation (see the density_for_dft module).
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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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