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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.
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