From 7607483e776423d4664ce163edc8164f0f3e3fd3 Mon Sep 17 00:00:00 2001 From: Kenneth Hoste Date: Wed, 29 Jan 2025 13:56:58 +0100 Subject: [PATCH] add patch for WIEN2k 24.1 to fix bug in symmetry determination --- .../w/WIEN2k/WIEN2k-24.1-intel-2023a.eb | 2 ++ .../WIEN2k-24.1_fix-symmetso-angle.patch | 32 +++++++++++++++++++ 2 files changed, 34 insertions(+) create mode 100644 easybuild/easyconfigs/w/WIEN2k/WIEN2k-24.1_fix-symmetso-angle.patch diff --git a/easybuild/easyconfigs/w/WIEN2k/WIEN2k-24.1-intel-2023a.eb b/easybuild/easyconfigs/w/WIEN2k/WIEN2k-24.1-intel-2023a.eb index 18fa1333158..e4600c04364 100644 --- 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 new file mode 100644 index 00000000000..3a65e401d4b --- /dev/null +++ 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)