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This routine makes a 3-D atomic integration grid which is a tensor product of a radial grid and a spherical grid.
An integration grid for a molecule can also be made, using a weighted sum of these atomic grids.
In getting a complete molecular grid, an atomic grid at the origin is made using the make_atom_grid routine. For each atom in the molecule, this grid at the origin is copied, re-scaled depending on the Bragg-Slater radii, and then displaced so that its origin is now centred on the atom.
Each re-scaled, displaced grid is then "partitioned". The partitioning modifies the weights of the displaced grid so that effectively it doesn't overlap with the displaced grids on all the other atoms.
The displace and partition of the original "atom" grid is done by the routine rescale_displace_partition.
There is no associated DFTGRIDVEC type; an input data order has not been defined.
Read an integer used in smoothing the partition between atomic grids.
Must be greater than zero
Default value is 2
Read the the α parameter used to define the Euler-Maclaurin radial grid.
Must be greater than zero
Default value is 2
Equivalent to euler_maclaurin_alpha=.
Read the the α parameter used to define the Euler-Maclaurin radial grid.
Must be greater than zero
Default value is 2
Equivalent to euler_maclaurin_m=.
Read the the α parameter used to define the Gauss-Chebyshev radial grid.
Must be greater than zero
Default value is 3
Equivalent to gauss_chebyshev_alpha=.
Read the the m parameter used to define the Gauss-Chebyshev radial grid.
Must be greater than zero
Default value is 1
Equivalent to gauss_chebyshev_m=.
Read the kind of radial grid to be used for the radial part of the numerical quadrature grid.
Allowed options are gauss-chebyshev or euler_maclaurin
Default is gauss-chebyshev
Read a the number of radial quadrature points to be used.
Must be greater than zero
Default value is 60
Read the kind of spherical grid to be used for the angular part of the numerical quadrature grid.
Allowed optins: only lebedev so far
Not surprisingly, the default value is lebedev
To input the kind of radial integration grid see radial_grid_kind=
Read an integer which determines the "order" or accuracy of the angular quandrature grid..
Allowed lebedev values are 23, 25, 27, 29, 35, 41, 47, 53, 59
Default lebedev value is 35
Print out information about the DFT integration grid to stdout in human readable form.