From 1482c18f40b62539e71f1efd8909cbbe6602561c Mon Sep 17 00:00:00 2001
From: Rudolf Zeller <ru.zeller@fz-juelich.de>
Date: Mon, 22 Jun 2020 18:03:50 +0200
Subject: [PATCH] reintroduced tolerance value 1.d-16 in function half-space,
seems to be necessary for large-scale MnGe B20 system
---
source/KKRnano/source/shapefun/Voronoi_mod.F90 | 5 ++++-
1 file changed, 4 insertions(+), 1 deletion(-)
diff --git a/source/KKRnano/source/shapefun/Voronoi_mod.F90 b/source/KKRnano/source/shapefun/Voronoi_mod.F90
index 8733571fc..c41e22e83 100644
--- a/source/KKRnano/source/shapefun/Voronoi_mod.F90
+++ b/source/KKRnano/source/shapefun/Voronoi_mod.F90
@@ -576,7 +576,10 @@ module Voronoi_mod
#ifndef NDEBUG
if (sum(abs(p(1:3))) < 1.d-80) die_here('halfspace: a,b,c too small.')
#endif
- half_space = (p(0)*(p(1)*v(1) + p(2)*v(2) + p(3)*v(3)) <= p(0)*p(0))
+! half_space = (p(0)*(p(1)*v(1) + p(2)*v(2) + p(3)*v(3)) <= p(0)*p(0))
+! reintroduced tolerance value 1.d-16, seems to be necessary for large-scale
+! MnGe B20 system (R.Zeller June 2020)
+ half_space = (p(0)*(p(1)*v(1) + p(2)*v(2) + p(3)*v(3)) <= p(0)*p(0) +1.d-16)
endfunction ! halfspace
function normal_plane(v1, tau) result(p)
--
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