mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-19 03:42:21 +01:00
39 lines
785 B
ReStructuredText
39 lines
785 B
ReStructuredText
.. _save_one_e_dm:
|
|
|
|
.. program:: save_one_e_dm
|
|
|
|
=============
|
|
save_one_e_dm
|
|
=============
|
|
|
|
|
|
|
|
|
|
programs that computes the one body density on the mo basis for alpha and beta electrons
|
|
from the wave function stored in the EZFIO folder, and then save it into the EZFIO folder aux_quantities.
|
|
|
|
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.
|
|
|
|
This can be used to perform damping on the density in RS-DFT calculation (see the density_for_dft module).
|
|
|
|
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`
|