mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 23:13:38 +01:00
23 lines
848 B
ReStructuredText
23 lines
848 B
ReStructuredText
==============
|
|
aux_quantities
|
|
==============
|
|
|
|
|
|
This module contains some global variables (such as densities and energies)
|
|
which are stored in the |EZFIO| directory in a different place than determinants.
|
|
This is used in practice to store density matrices which can be obtained from
|
|
any method, as long as they are stored in the same |MO| basis which is used for
|
|
the calculations. In |RSDFT| calculations, this can be done to perform damping
|
|
on the density in order to speed up the convergence.
|
|
|
|
The main providers of that module are:
|
|
|
|
* :c:data:`data_one_e_dm_alpha_mo` and :c:data:`data_one_e_dm_beta_mo` which
|
|
are the one-body alpha and beta densities which are necessary read from the
|
|
|EZFIO| directory.
|
|
|
|
|
|
Thanks to these providers you can use any density matrix that does not
|
|
necessarily corresponds to that of the current wave function.
|
|
|