mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-18 11:23:38 +01:00
53 lines
1.3 KiB
ReStructuredText
53 lines
1.3 KiB
ReStructuredText
.. _module_aux_quantities:
|
|
|
|
.. program:: aux_quantities
|
|
|
|
.. default-role:: option
|
|
|
|
==============
|
|
aux_quantities
|
|
==============
|
|
|
|
|
|
This module contains some global variables (such as densities and energies)
|
|
which are stored in the EZFIO folder in a different place than determinants.
|
|
This is used in practice to store density matrices which can be obtained from
|
|
any methods, 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 convergence.
|
|
|
|
The main providers of that module are:
|
|
|
|
* `data_one_e_dm_alpha_mo` and `data_one_e_dm_beta_mo` which are the
|
|
one-body alpha and beta densities which are necessary read from the EZFIO
|
|
folder.
|
|
|
|
|
|
Thanks to these providers you can use any density matrix that does not
|
|
necessary corresponds to that of the current wave function.
|
|
|
|
|
|
|
|
EZFIO parameters
|
|
----------------
|
|
|
|
.. option:: data_energy_var
|
|
|
|
Variational energy computed with the wave function
|
|
|
|
|
|
.. option:: data_energy_proj
|
|
|
|
Projected energy computed with the wave function
|
|
|
|
|
|
.. option:: data_one_e_dm_alpha_mo
|
|
|
|
Alpha one body density matrix on the |MO| basis computed with the wave function
|
|
|
|
|
|
.. option:: data_one_e_dm_beta_mo
|
|
|
|
Beta one body density matrix on the |MO| basis computed with the wave function
|
|
|