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module | eri_mme_types |
| Types and initialization / release routines for Minimax-Ewald method for electron repulsion integrals.
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subroutine, public | eri_mme_types::eri_mme_init (param, n_minimax, cutoff, do_calib_cutoff, do_error_est, cutoff_min, cutoff_max, cutoff_eps, cutoff_delta, sum_precision, debug, debug_delta, debug_nsum, unit_nr, print_calib) |
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subroutine, public | eri_mme_types::eri_mme_set_params (param, hmat, is_ortho, zet_min, zet_max, l_max_zet, l_max, para_env, potential, pot_par) |
| Set parameters for MME method with manual specification of basis parameters. Takes care of cutoff calibration if requested. More...
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subroutine, public | eri_mme_types::eri_mme_set_potential (param, potential, pot_par) |
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subroutine, public | eri_mme_types::get_minimax_from_cutoff (grids, cutoff, n_minimax, minimax_aw, grid_no) |
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subroutine, public | eri_mme_types::eri_mme_print_grid_info (grid, grid_no, unit_nr) |
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subroutine, public | eri_mme_types::eri_mme_release (param) |
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