Section Num Int Params

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.