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added some README.rst

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Emmanuel Giner 2018-12-29 16:07:37 +01:00
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======================
ao_two_e_erf_integrals
======================
Here, all two-electron integrals (:math:`erf(\mu r_{12})/r_{12}`) are computed.
As they have 4 indices and many are zero, they are stored in a map, as defined
in :file:`utils/map_module.f90`.
The main parameter of this module is :option:`ao_two_e_erf_integrals mu_erf` which is the range-separation parameter.
To fetch an |AO| integral, use the
`get_ao_bielec_integral_erf(i,j,k,l,ao_integrals_erf_map)` function, and
The conventions are:
* For |AO| integrals : (ij|kl) = (11|22) = <ik|jl> = <12|12>

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==================
ao_two_e_integrals
==================
Here, all two-electron integrals (:math:`1/r_{12}`) are computed.
As they have 4 indices and many are zero, they are stored in a map, as defined
in :file:`utils/map_module.f90`.
To fetch an |AO| integral, use the
`get_ao_bielec_integral(i,j,k,l,ao_integrals_map)` function, and
The conventions are:
* For |AO| integrals : (ij|kl) = (11|22) = <ik|jl> = <12|12>

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==============
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_dm_and_grad_alpha_in_r`: values of the density and its gradienst on the grid points.