diff --git a/source/voronoi/maindriver12.f b/source/voronoi/maindriver12.f index e078e05438e2e1dd07befbe353fb33877d8079db..5e2343513104229175c09bb3f2e6def1f5ea1f5e 100644 --- a/source/voronoi/maindriver12.f +++ b/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) diff --git a/source/voronoi/readinput12.f90 b/source/voronoi/readinput12.f90 index e73779ead73adcff5f60ccd00994cdd735832aee..341c39c4e8e8087cb376e9fbd5cb8bcb0f8e5971 100644 --- a/source/voronoi/readinput12.f90 +++ b/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)