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qp2/src/dft_utils_in_r
2024-01-15 12:02:38 +01:00
..
ao_in_r.irp.f fixed bug in nucl_aos 2023-06-22 18:26:52 +02:00
ao_prod_mlti_pl.irp.f new keywords for Jastrow 2024-01-15 12:02:38 +01:00
dm_in_r_routines.irp.f fixed extrpolation energy in fci_tc_bi 2023-05-11 10:42:12 +02:00
dm_in_r.irp.f removed stupid print in dft_utils_in_r/dm_in_r.irp.f 2023-02-21 18:20:15 +01:00
ints_grad.irp.f added int grad 2021-10-25 10:35:22 +02:00
kin_dens.irp.f added kinetic density 2019-06-13 19:07:01 +02:00
mo_in_r.irp.f fixed bug in Laplacians 2022-01-25 18:20:03 +01:00
NEED Initial commit 2019-01-25 11:39:31 +01:00
README.rst Initial commit 2019-01-25 11:39:31 +01:00

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