mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-27 22:03:29 +01:00
43 lines
904 B
ReStructuredText
43 lines
904 B
ReStructuredText
.. _save_one_e_dm:
|
|
|
|
.. program:: save_one_e_dm
|
|
|
|
=============
|
|
save_one_e_dm
|
|
=============
|
|
|
|
|
|
|
|
|
|
Program that computes the one body density on the |MO| and |AO| basis
|
|
for $\alpha$ and $\beta$ electrons from the wave function
|
|
stored in the |EZFIO| directory, and then saves it into the
|
|
:ref:`module_aux_quantities`.
|
|
|
|
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
|
|
:ref:`module_density_for_dft`).
|
|
|
|
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`
|