Merge branch 'develop' of iffgit.fz-juelich.de:kkr/jukkr into develop

source/voronoi/maindriver12.f

@@ -274,7 +274,7 @@ c
 c     -----------------------------------------------------------------------
       DATA BBOX/2.0d0,2.0d0,3.0d0/
       DATA DLT/0.05d0/  ! Parameter for theta-integration (Gauss-Legendre rule). Usually 0.05
-      DATA NPOI/555/    ! Total number of shapefunction points
+      DATA NPOI/125/    ! Total number of shapefunction points
       DATA NRAD/10/     ! Muffintinization points
       DATA NMIN/7/      ! Minimum number of points in panel
       DATA NSMALL/10000/ ! A large number to start (See subr. divpanels)
@@ -334,7 +334,7 @@ c
      &     I13,
      &     NLBASIS,NRBASIS,NLEFT,NRIGHT,ZPERLEFT,ZPERIGHT,    
      &     TLEFT,TRIGHT,LINTERFACE,RCUTZ,RCUTXY,RMTCORE,
-     &     LMTREF,RMTREF,SIZEFAC,NFACELIM, EFSET, AOUT_ALL)
+     &     LMTREF,RMTREF,SIZEFAC,NFACELIM, EFSET, AOUT_ALL, NPOI)
 
 
 

source/voronoi/readinput12.f90

@@ -11,7 +11,7 @@
      &           I13, &
      &           NLBASIS,NRBASIS,NLEFT,NRIGHT,ZPERLEFT,ZPERIGHT,   &  
      &           TLEFT,TRIGHT,LINTERFACE,RCUTZ,RCUTXY,RMTCORE, &
-     &           LMTREF,RMTREF,SIZEFAC,NFACELIM, EFSET, AOUT_ALL)
+     &           LMTREF,RMTREF,SIZEFAC,NFACELIM, EFSET, AOUT_ALL, NPOI)
       use mod_version_info, only: serialnr
 !#@# KKRtags: VORONOI input-output
       implicit none
@@ -55,7 +55,7 @@
      &        IRM,IRNUMX,ISHIFT, &
      &        KPRE,KSCOEF,KSHAPE, &
      &        KVREL,KWS,KXC,LMAX,LMMAX,LMPOT,LPOT,MD, &
-     &        NATYP,NPNT1,NPNT2,NPNT3,NPOL,NSPIN,INDX,IAT
+     &        NATYP,NPNT1,NPNT2,NPNT3,NPOL,NSPIN,INDX,IAT, NPOI
       INTEGER NMIN,NSMALL,NRAD,NFACELIM,NBR
       INTEGER NSTEPS,KMT,NAEZ,NVAC,NEMB
       INTEGER NINEQ,NEMBZ,NZ,CENTEROFINV(3)
@@ -764,15 +764,15 @@
 
       KSHAPE = 2 ! Default
       CALL IoInput('KSHAPE          ',UIO,1,7,IER)
-      IF (IER.EQ.0)   READ (UNIT=UIO,FMT=*) kshape
+      IF (IER.EQ.0)   READ (UNIT=UIO,FMT=*) KSHAPE
 
       IRM = 484 ! Default
       CALL IoInput('IRM             ',UIO,1,7,IER)
-      IF (IER.EQ.0)   READ (UNIT=UIO,FMT=*) irm
+      IF (IER.EQ.0)   READ (UNIT=UIO,FMT=*) IRM
 
       INS = 1 ! Default
       CALL IoInput('INS             ',UIO,1,7,IER)
-      IF (IER.EQ.0)   READ (UNIT=UIO,FMT=*) ins
+      IF (IER.EQ.0)   READ (UNIT=UIO,FMT=*) INS
 
       CALL IoInput('NMIN            ',UIO,1,7,IER)
       IF (IER.EQ.0)   READ (UNIT=UIO,FMT=*) NMIN
@@ -782,6 +782,11 @@
       CALL IoInput('NSMALL          ',UIO,1,7,IER)
       IF (IER.EQ.0)   READ (UNIT=UIO,FMT=*) NSMALL
       NSMALL = MAX(NMIN,NSMALL)
+
+      ! read in the total number of shape function points
+      NPOI = 125 ! Default, see also maindriver.f
+      CALL IoInput('NPOI            ',UIO,1,7,IER)
+      IF (IER.EQ.0)   READ (UNIT=UIO,FMT=*) NPOI
       
       ! Tolerance for voronoi construction, defaults in maindriver data
       CALL IoInput('<TOLHS>         ',UIO,1,7,IER)