NumInt

Output related to the numerical integration procedure: parameters, generated points, tests on the accuracy of the generated scheme, etc.

NUMINT list

list

A list of items, separated by blanks or commas. The following items are recognized: All, Geo, Ovl, Par, Pnt, Res, Sym, Test.

All

includes all other options and prints in addition the coordinates and weights of all generated points. This can be a lot of output!

Geo

geometric data such as boundary planes around the molecule, as they are computed and used in the program section where the point grid is generated.

Ovl

numerically integrated are the auto-overlaps of symmetry-adapted combinations of elementary basis functions SBAS. The deviations from the analytically computed values is printed. The test option, see below, yields a summary of these data: the maximum error and the root-mean-square error.

Par

employed precision parameters, atomic spheres radii etc.

Pnt

the generated numbers of points in each of the subregions processed in the point-generating procedure.

Res

results as regards the total number of points, the sum-of-weights and the partitioning of the points in blocks (for segmented vectorization).

Sym

the symmetry operators that are computed directly from the coordinates (irrespective of the input Schönfliess symbol) and that are used to construct thec numerical integration grid in a symmetric fashion.

Test

a few external tests are performed after the grid has been generated, such as the numerical integration of the sum-of-fragment densities. See also the norms option.

By default Res and Test are on, the other options off.