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added some README.rst
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src/ao_two_e_erf_integrals/README.rst
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======================
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ao_two_e_erf_integrals
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======================
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Here, all two-electron integrals (:math:`erf(\mu r_{12})/r_{12}`) are computed.
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As they have 4 indices and many are zero, they are stored in a map, as defined
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in :file:`utils/map_module.f90`.
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The main parameter of this module is :option:`ao_two_e_erf_integrals mu_erf` which is the range-separation parameter.
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To fetch an |AO| integral, use the
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`get_ao_bielec_integral_erf(i,j,k,l,ao_integrals_erf_map)` function, and
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The conventions are:
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* For |AO| integrals : (ij|kl) = (11|22) = <ik|jl> = <12|12>
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src/ao_two_e_integrals/README.rst
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==================
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ao_two_e_integrals
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==================
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Here, all two-electron integrals (:math:`1/r_{12}`) are computed.
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As they have 4 indices and many are zero, they are stored in a map, as defined
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in :file:`utils/map_module.f90`.
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To fetch an |AO| integral, use the
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`get_ao_bielec_integral(i,j,k,l,ao_integrals_map)` function, and
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The conventions are:
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* For |AO| integrals : (ij|kl) = (11|22) = <ik|jl> = <12|12>
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src/dft_utils_in_r/README.rst
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src/dft_utils_in_r/README.rst
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==============
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dft_utils_in_r
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==============
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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.
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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).
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The main providers for this module are:
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# `aos_in_r_array`: values of the |AO| basis on the grid point.
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# `mos_in_r_array`: values of the |MO| basis on the grid point.
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# `one_dm_and_grad_alpha_in_r`: values of the density and its gradienst on the grid points.
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