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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
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