add patch for WIEN2k 24.1 to fix bug in symmetry determination

boegel · Jan 29, 2025 · 7607483 · 7607483
1 parent 80fb4d7
commit 7607483
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diff --git a/easybuild/easyconfigs/w/WIEN2k/WIEN2k-24.1-intel-2023a.eb b/easybuild/easyconfigs/w/WIEN2k/WIEN2k-24.1-intel-2023a.eb
@@ -13,12 +13,14 @@ sources = ['%(name)s_%(version)s.tar']
 patches = [
     'WIEN2k-23.2_fix_libxc_for_lapw0_mpi.patch',
     'WIEN2k-23.2_fix_system_stderr_redirection.patch',
+    'WIEN2k-24.1_fix-symmetso-angle.patch',
 ]
 checksums = [
     {'WIEN2k_24.1.tar': '15ccceea0fe64c2bb94b3e7252c36537c04c8fd7c0ae46367e837cedb5402713'},
     {'WIEN2k-23.2_fix_libxc_for_lapw0_mpi.patch': '1cc480a4824d9185ad5918dfc68c47bcb7826114626c8133d573be901bbdca84'},
     {'WIEN2k-23.2_fix_system_stderr_redirection.patch':
      'eb3f987b1f839b9f10c315d3f7a57e181e46bc98bec3a18e5b9942689b75fcc7'},
+    {'WIEN2k-24.1_fix-symmetso-angle.patch': '7c98153f78806f1a1e52738d54c00ec3bb34d5b144e92bc9ca99dd3c2f189bc5'},
 ]
 
 download_instructions = """

diff --git a/easybuild/easyconfigs/w/WIEN2k/WIEN2k-24.1_fix-symmetso-angle.patch b/easybuild/easyconfigs/w/WIEN2k/WIEN2k-24.1_fix-symmetso-angle.patch
@@ -0,0 +1,32 @@
+Fix bug in symmetry determination of the routine that applies spin-orbit symmetry breaking to a crystal.
+For some crystal symmetries, the symmetry operations were not properly counted, which messes up many things downstream.
+
+see https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg23543.html
+
+--- SRC_symmetso/angle.f.bk	2025-01-28 11:09:34.418359468 +0100
++++ SRC_symmetso/angle.f	2025-01-28 11:10:00.459924000 +0100
+@@ -172,7 +172,8 @@
+ !                                                                       
+       cosgam=cos(alpha(3)/180.d0*pi)
+       singam=sin(alpha(3)/180.d0*pi)           
+-!!      IF (.not.ortho) THEN                                       
++
++      IF (.not.ortho) THEN                                       
+         help(1)=dif(1)  
+         help(2)=dif(2)  
+         help(3)=dif(3)  
+@@ -192,7 +193,13 @@
+         dif(3)=(help(1)*BR2(1,3)*alat(1)+help(2)*BR2(2,3)*alat(2)+   &
+                 help(3)*BR2(3,3)*alat(3)) ! /alat(3)           
+       endif
+-!!      endif
++
++      else
++      dif(1)=xms(1)*alat(1)
++      dif(2)=xms(2)*alat(2)
++      dif(3)=xms(3)*alat(3)
++      endif
++
+       dist=0.d0                                                             
+       DO  L=1,3                                                      
+       DIST=DIST+dif(L)*dif(L)