Numerical integration parameters: the general precision parameter, but also more technical parameters used by the grid-generating modules.
method
Label of the method used to generate the grid. Usually: 'polyhedra'
accint min
Minimum integration precision parameter. It is the lower bound of the range in which the value of the actual numerical integration precision parameter may vary.
accint max
Maximum value of the precision general parameter
accint
Actual value of the precision parameter. This variable governs by default almost all other integration parameters.
ldim
In fact, this a geometric parameter: the number of dimensions in which the system is periodic. For molecules this is zero.
PointChargeTypes
The number of point charges types used in the calculation. Point charges belong to a different point charge type if, and only if, their strengths are not equal.
accsph
The precision parameter that determines the (radial) integration grid in the atomic spheres
accpyr
The precision parameter that determines the general precision level of the grid in the atomic polyhedra
accout
The precision parameter that determines the general precision level of the grid in the outer region
accpyu
The precision parameter that determines the 1D grid along the first direction in the quadrangles and triangles of the bases of the atomic pyramids
accpyv
The precision parameter that determines the 1D grid along the second direction in the quadrangles and triangles of the bases of the atomic pyramids
accpyw
The precision parameter that determines the 1D radial integration in the atomic pyramids, between the atomic sphere surfaces and the pyramid basis
frange
Estimated maximum range of functions, to determine how far the integration grid has to extend outwards, away from the molecule
rspher
An array with the radii of the atomic sphere (a value per atom type)
rsph0
The smallest sphere radius
rsphx
The largest sphere radius
dishul
The distance between the innermost boundary planes, which separate the atomic pyramids from the outer region, and the surfaces of the outermost atoms
nouter
The number of intervals in which the outward (radial) integration in the outer region is broken up
outrad
The precision parameter that determines the outward radial integration in the outer region
outpar
The precision parameter that determines the 2D integrals in the outer region parallel to the boundary planes
linteg
An array with maximum angular momentum quantum numbers (one value per atom type), to determine the angular integration grid in the atomic spheres
lintgx
Maximum of linteg()
linrot
Angular momentum quantum number to determine the rotational integration parameter around the molecular axis (in linear molecules only)
ntyps
The number of atom types as seen by the numerical integration grid generator. This means in practice: the number of non-dummy atom types plus the number of point charge types.
nnucs
The number of atoms as seen by the numerical integration grid generator. This means in practice: the number of non-dummy atoms plus the number of point charges.
qatm
Nuclear charges for all ntyps atom types
nratst1
The numerical integration grid generator automatically determines the symmetry of the nuclear (nnucs atoms!) frame and then puts the atoms in sets of symmetry equivalent ones. nratst1() is an array (0:ntyps) that contains the cumulative number of atoms in the symmetry sets. nratst1(k) is the total number of atoms in the sets up to and including set #k
xyzatm
Cartesian coordinates of the atoms.
linteg all
Similar to array linteg(), extended to include also the point charge types
npowx
Maximum power of the radial variable r, in the set of test functions that the grid generator uses to tune the grid
alfas
An array that stores the exponential decay factors of all test functions, ordered by atom type and by the power of the radial variable r.
