SUBROUTINE SCALEVECIMP(
> NUMIMP,NKILLATOM,BRAVAIS,LINTERFACE,LCARTESIMP,
X RIMPURITY,RKILL,DXIMP,DYIMP,DZIMP)
implicit none
c#@# KKRtags: VORONOI KKRimp geometry
C Changes the impurity-atom coordinates from "internal"
C (Bravais-basis) to cartesian.
c Input:
INTEGER NUMIMP,NKILLATOM
REAL*8 BRAVAIS(3,3)
LOGICAL LINTERFACE
c I/O:
REAL*8 RIMPURITY(3,*),RKILL(3,*),DXIMP(*),DYIMP(*),DZIMP(*)
c Local:
LOGICAL LCARTESIMP
INTEGER IX,NX,IAT,IER
REAL*8 RAUX(3)
CHARACTER*256 UIO
IF (LCARTESIMP) RETURN ! Do nothing if coordinates are already cartesian
c Transform imp. positions to cartesian coordinates.
NX = 3
IF (LINTERFACE) NX = 2 ! In 2d-geometry, only in-plane parts
! can be in internal coordinates
RAUX(1:3) = 0.D0
DO IAT = 1,NUMIMP
RAUX(1:NX) = RIMPURITY(1:NX,IAT)
DO IX=1,NX
RIMPURITY(IX,IAT)= BRAVAIS(IX,1)*RAUX(1) +
& BRAVAIS(IX,2)*RAUX(2) +
& BRAVAIS(IX,3)*RAUX(3)
ENDDO
ENDDO
DO IAT = 1,NKILLATOM
RAUX(1:NX) = RKILL(1:NX,IAT)
DO IX=1,NX
RKILL(IX,IAT)= BRAVAIS(IX,1)*RAUX(1) +
& BRAVAIS(IX,2)*RAUX(2) +
& BRAVAIS(IX,3)*RAUX(3)
ENDDO
ENDDO
IF (.NOT.LINTERFACE) THEN
DO IAT = 1,NUMIMP
RAUX(1) = DXIMP(IAT)
RAUX(2) = DYIMP(IAT)
RAUX(3) = DZIMP(IAT)
DXIMP(IAT) = BRAVAIS(1,1) * RAUX(1) +
& BRAVAIS(1,2) * RAUX(2) +
& BRAVAIS(1,3) * RAUX(3)
DYIMP(IAT) = BRAVAIS(2,1) * RAUX(1) +
& BRAVAIS(2,2) * RAUX(2) +
& BRAVAIS(2,3) * RAUX(3)
DZIMP(IAT) = BRAVAIS(3,1) * RAUX(1) +
& BRAVAIS(3,2) * RAUX(2) +
& BRAVAIS(3,3) * RAUX(3)
ENDDO
ELSE
DO IAT = 1,NUMIMP
RAUX(1) = DXIMP(IAT)
RAUX(2) = DYIMP(IAT)
DXIMP(IAT) = BRAVAIS(1,1) * RAUX(1) +
& BRAVAIS(1,2) * RAUX(2)
DYIMP(IAT) = BRAVAIS(2,1) * RAUX(1) +
& BRAVAIS(2,2) * RAUX(2)
ENDDO
ENDIF
RETURN
END
