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15 lines
646 B
ReStructuredText
15 lines
646 B
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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_e_dm_and_grad_alpha_in_r`: values of the density and its gradienst on the grid points.
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