mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 22:53:52 +01:00
15 lines
646 B
ReStructuredText
15 lines
646 B
ReStructuredText
==============
|
|
dft_utils_in_r
|
|
==============
|
|
|
|
This module contains most of the fundamental quantities (AOs, MOs or density derivatives) evaluated in real-space representation that are needed for the various DFT modules.
|
|
|
|
As these quantities might be used and re-used, the values at each point of the grid are stored (see ``becke_numerical_grid`` for more information on the grid).
|
|
|
|
The main providers for this module are:
|
|
|
|
* `aos_in_r_array`: values of the |AO| basis on the grid point.
|
|
* `mos_in_r_array`: values of the |MO| basis on the grid point.
|
|
* `one_e_dm_and_grad_alpha_in_r`: values of the density and its gradienst on the grid points.
|
|
|