CLSGENIMP12 Subroutine
subroutine CLSGENIMP12(NUMIMP, RIMPURITY, NKILLATOM, RKILL, CLS, NCLS, NACLS, ATOM, RCLS, BRAVAIS, RECBV, NAEZ, RBASIS, RCUTZ, RCUTXY, CLSIMP, NCLSIMP, NACLSIMP, ATOMIMP, RCLSIMP, RMTHLFIMP)
@# KKRtags: VORONOI KKRimp geometry
This subroutine is used to create the clusters around each atom where in order to prepare the shape functions and produce povray input files. (Based on clsgen99.f)
STRATEGY : Calculate the cluster of each atom by the lattice parameters avaliable. Sort the atoms in a unique way :big r, big z, big y compare the positions with the previous clusters to see if there is a difference. If not keep only previous clusters and make indexing if a new cluster is found then check dimensions and continue for the new atom.
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer | :: | NUMIMP | ||||
| real(kind=8) | :: | RIMPURITY(3,*) | ||||
| integer | :: | NKILLATOM | ||||
| real(kind=8) | :: | RKILL(3,*) | ||||
| integer | :: | CLS(*) | ||||
| integer | :: | NCLS | ||||
| integer | :: | NACLS | ||||
| real | :: | ATOM | ||||
| real(kind=8) | :: | RCLS(3,NACLSD,*) | ||||
| real(kind=8) | :: | BRAVAIS(3,3) | ||||
| real(kind=8) | :: | RECBV(3,3) | ||||
| integer | :: | NAEZ | ||||
| real(kind=8) | :: | RBASIS(3,*) | ||||
| real(kind=8) | :: | RCUTZ | ||||
| real(kind=8) | :: | RCUTXY | ||||
| integer | :: | CLSIMP(*) | ||||
| integer | :: | NCLSIMP | ||||
| integer | :: | NACLSIMP(*) | ||||
| integer | :: | ATOMIMP(NACLSD,*) | ||||
| real(kind=8) | :: | RCLSIMP(3,NACLSD,*) | ||||
| real(kind=8) | :: | RMTHLFIMP(NIMPD) |