From 7ab4ca23652ae4109d4b4a60c6ad69b5a25c8e34 Mon Sep 17 00:00:00 2001
From: MdSD <m.dos.santos.dias@fz-juelich.de>
Date: Wed, 27 Oct 2021 18:15:31 +0200
Subject: [PATCH] radial mesh dimensions now printed to atominfo.txt
---
source/voronoi/maindriver12.f | 8 ++++++++
1 file changed, 8 insertions(+)
diff --git a/source/voronoi/maindriver12.f b/source/voronoi/maindriver12.f
index 5e2343513..648fe9c2f 100644
--- a/source/voronoi/maindriver12.f
+++ b/source/voronoi/maindriver12.f
@@ -1235,6 +1235,14 @@ c unshifted in sub. readinput).
WRITE(69,FMT='(2I6)')
& (SITEAT(IAT),IDSHAPE(SITEAT(IAT)),IAT=1,NATYP) ! CPA, NATYP>NAEZ
ENDIF
+
+ ! MdSD: some parameters for the radial mesh and related arrays
+ WRITE(69,*)
+ WRITE(69,'("IRMD=",I8)') MAXVAL(IRWS(1:NATYP),DIM=1)
+ WRITE(69,'("IRNSD=",I8)') MAXVAL(IRNS(1:NATYP),DIM=1)
+ WRITE(69,'("IRID=",I8)') MAXVAL(MESHN_ALL(1:NUMSHAPE),DIM=1)+NRAD
+ WRITE(69,'("IPAND=",I8)') MAXVAL(NPAN_ALL(1:NUMSHAPE),DIM=1)+1
+ WRITE(69,'("NFUND=",I8)') MAXVAL(NFUN_ALL(1:NUMSHAPE),DIM=1)
CLOSE(69)
--
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