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| uint_fast16_t | occ::dft::nearest_grid_level_at_or_above (uint_fast16_t n) |
| | Find the nearest Lebedev grid level at or above the requested number of points.
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| uint_fast16_t | occ::dft::nearest_grid_level_below (uint_fast16_t n) |
| | Find the nearest Lebedev grid level below the requested number of points.
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| size_t | occ::dft::angular_point_count (size_t level) |
| | Get the number of points in a Lebedev grid.
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| double | occ::dft::get_atomic_radius (size_t atomic_number) |
| | Get the atomic radius for a given atomic number.
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| Vec | occ::dft::becke_partition (const Vec &w) |
| | Apply the Becke partition function.
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| Vec | occ::dft::stratmann_scuseria_partition (const Vec &w) |
| | Apply the Stratmann-Scuseria partition function.
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| Mat | occ::dft::calculate_interatomic_distances (const Mat3N &positions) |
| | Calculate interatomic distances.
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| Mat | occ::dft::calculate_atomic_grid_weights (PartitionMethod method, const Mat &grid_points, const Mat &atomic_positions, const Vec &radii, const Mat &interatomic_distances) |
| | Calculate Becke atomic weights for grid points.
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| IVec | occ::dft::prune_nwchem_scheme (size_t nuclear_charge, size_t max_angular, size_t num_radial, const Vec &radii) |
| | Apply the NWChem pruning scheme to a radial grid.
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| IVec | occ::dft::prune_numgrid_scheme (size_t atomic_number, size_t max_angular, size_t min_angular, const Vec &radii) |
| | Apply the NumGrid pruning scheme to a radial grid.
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| RadialGrid | occ::dft::generate_becke_radial_grid (size_t num_points, double rm=1.0) |
| | Generate a Becke radial grid.
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| RadialGrid | occ::dft::generate_mura_knowles_radial_grid (size_t num_points, size_t charge) |
| | Generate a Mura-Knowles radial grid.
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| RadialGrid | occ::dft::generate_treutler_alrichs_radial_grid (size_t num_points) |
| | Generate a Treutler-Alrichs radial grid.
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| RadialGrid | occ::dft::generate_gauss_chebyshev_radial_grid (size_t num_points) |
| | Generate a Gauss-Chebyshev radial grid.
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| RadialGrid | occ::dft::generate_euler_maclaurin_radial_grid (size_t num_points, double alpha) |
| | Generate a Euler-Maclaurin radial grid.
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| RadialGrid | occ::dft::generate_lmg_radial_grid (size_t atomic_number, double radial_precision, double alpha_max, int l_max, const occ::Vec &alpha_min) |
| | Generate a Lindh-Malmqvist-Gagliardi (LMG) radial grid.
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| double | occ::dft::lmg_inner (const double max_error, const double alpha_inner) |
| | Helper function to calculate LMG inner radial boundary.
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| double | occ::dft::lmg_outer (const double max_error, const double alpha_outer, const int l, const double guess) |
| | Helper function to calculate LMG outer radial boundary.
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| double | occ::dft::lmg_h (const double max_error, const int l, const double guess) |
| | Helper function to calculate LMG grid spacing parameter.
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| AtomGrid | occ::dft::generate_atom_grid (size_t atomic_number, const GridSettings &settings, RadialGridMethod method=RadialGridMethod::LMG, double alpha_max=0.0, int l_max=0, const Vec &alpha_min=Vec()) |
| | Generate an atom-centered grid using the specified method.
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1.9.8