occ::numint::OrcaCOSXAtomicGrid Struct Reference

One ORCA 6.1 COSX atomic grid: number of radial shells, the M3 scaling xi (bohr), and the angular grid as runs of (Lebedev order, shell count) from the nucleus outwards. More...

#include <grid_utils.h>

Public Attributes
int	num_radial {0}
double	xi {0.0}
const std::vector< std::pair< int, int > > *	angular_runs {nullptr}

Detailed Description

One ORCA 6.1 COSX atomic grid: number of radial shells, the M3 scaling xi (bohr), and the angular grid as runs of (Lebedev order, shell count) from the nucleus outwards.

Member Data Documentation

angular_runs

const std::vector<std::pair<int, int> >* occ::numint::OrcaCOSXAtomicGrid::angular_runs {nullptr}

num_radial

int occ::numint::OrcaCOSXAtomicGrid::num_radial {0}

xi

double occ::numint::OrcaCOSXAtomicGrid::xi {0.0}

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The documentation for this struct was generated from the following file:

• /home/runner/work/occ/occ/include/occ/numint/grid_utils.h