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| .. | ||
| ao_in_r.irp.f | ||
| dm_in_r.irp.f | ||
| mo_in_r.irp.f | ||
| NEED | ||
| 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.