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
