Section GenptData

This section will be removed in the future. It serves, temporarily, to transfer data from the calling program to the numerical integration grid generator. Most of the entries here occur also in other sections but are packed together as replacement for previous common block structure.

numint

Integer code for the type of integration grid. Usual value: 2 (polyhedra method)

iexcit

Integer flag for excitations (response) calculation

lpolar

Integer flag for polarizability (response) calculation

ldim

Number of dimensions of periodicity

mdim

Dimensionality of the molecule, for instance a linear molecule has mdim=1

r0mult

A technical parameter that sets the radius outside which the multipole part of the fit coulomb potential functions is separated (from the exponentially decaying part), for separate treatment in the evaluation of the molecular coulomb potential.

avec

(3,3) matrix with lattice vectors. Only the (ldim,ldim) sub matrix is significant.

bvec

Inverse of avec (apart from a factor of 2 pi): lattice vectors in reciprocal space.

ngimax

Maximum number of geometry optimization iterations

llbloc

Block length determination parameter (maximum)

ipnbl

Number of integration blocks processed by the current process

nbleqv

The number of symmetry equivalent blocks to each symmetry unique block of points. This value is 1 if any equivalent blocks are not constructed and used.

ngmax

The number of integration points, accumulated over all parallel processes

nblock

The number of integration blocks

lblock

The block length

lblx

An upper bound of the block length applied during the computation of the block length

nmax

The number of integration points generated by this process

twopi

Value of the constant 2π

fourpi

Value of the constant 4π