CLSGEN_VORONOI Subroutine
subroutine CLSGEN_VORONOI(NATYP, NAEZ, NEMB, RR, NR, RBASIS, KAOEZ, ZAT, CLS, NCLS, NACLS, ATOM, EZOA, NLBASIS, NRBASIS, NLEFT, NRIGHT, ZPERLEFT, ZPERIGHT, TLEFT, TRIGHT, RCLS, RMTHLF, RCUT, RCUTXY, L2DIM, ALAT)
Uses
@# KKRtags: VORONOI 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 | :: | NATYP | ||||
| integer | :: | NAEZ | ||||
| integer | :: | NEMB | ||||
| real | :: | RR | ||||
| integer | :: | NR | ||||
| real(kind=8) | :: | RBASIS(3,*) | ||||
| integer | :: | KAOEZ | ||||
| real | :: | ZAT | ||||
| integer | :: | CLS(*) | ||||
| integer | :: | NCLS | ||||
| integer | :: | NACLS | ||||
| real | :: | ATOM | ||||
| real | :: | EZOA | ||||
| integer | :: | NLBASIS | ||||
| integer | :: | NRBASIS | ||||
| integer | :: | NLEFT | ||||
| integer | :: | NRIGHT | ||||
| real(kind=8) | :: | ZPERLEFT(3) | ||||
| real(kind=8) | :: | ZPERIGHT(3) | ||||
| real(kind=8) | :: | TLEFT(3,*) | ||||
| real(kind=8) | :: | TRIGHT(3,*) | ||||
| real | :: | RCLS | ||||
| real | :: | RMTHLF | ||||
| real(kind=8) | :: | RCUT | ||||
| real(kind=8) | :: | RCUTXY | ||||
| logical | :: | L2DIM | ||||
| real(kind=8) | :: | ALAT |