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qp2/src/dft_utils_in_r
History
Emmanuel Giner LCT 2e32cd2267 changed some radiis for DFT
2019-08-30 20:00:29 +02:00
..
ao_in_r.irp.f added some stuffs for getting the bielec integrals 2019-05-20 08:54:39 +02:00
dm_in_r.irp.f added gradients of the squared of the total density 2019-06-04 19:35:09 +02:00
kin_dens.irp.f added kinetic density 2019-06-13 19:07:01 +02:00
mo_in_r.irp.f changed some radiis for DFT 2019-08-30 20:00:29 +02:00
NEED Initial commit 2019-01-25 11:39:31 +01:00
README.rst Initial commit 2019-01-25 11:39:31 +01:00

README.rst 

==============
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.