From 68bbd9892444ce9d95fcca861deb8612ac61d555 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Philipp=20R=C3=BC=C3=9Fmann?= <p.ruessmann@fz-juelich.de>
Date: Wed, 27 Oct 2021 14:07:33 +0200
Subject: [PATCH] Add NPOI input for voronoi to contol number of radial points
for shapefun
---
source/voronoi/maindriver12.f | 4 ++--
source/voronoi/readinput12.f90 | 15 ++++++++++-----
2 files changed, 12 insertions(+), 7 deletions(-)
diff --git a/source/voronoi/maindriver12.f b/source/voronoi/maindriver12.f
index e078e0543..5e2343513 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 e73779ead..341c39c4e 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)
--
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