From 24637dc007223105656db661c41fb69a890a64ab Mon Sep 17 00:00:00 2001
From: calandra <calandra@c92efa57-630b-4861-b058-cf58834340f0>
Date: Fri, 16 Apr 2010 14:51:55 +0000
Subject: [PATCH] Nev version of the script to extract core-wavefunctions from
 gipaw pseudopotentials. This new version extracts the core wavefunction from
 UPF version 1 and UPF version 2. Provided by A. Seitsonen.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6634 c92efa57-630b-4861-b058-cf58834340f0
---
 XSpectra/upf2plotcore.sh | 53 ++++++++++++++++++++++++++++++++++++++++
 1 file changed, 53 insertions(+)

diff --git a/XSpectra/upf2plotcore.sh b/XSpectra/upf2plotcore.sh
index 8b5036550..56365188b 100755
--- a/XSpectra/upf2plotcore.sh
+++ b/XSpectra/upf2plotcore.sh
@@ -4,6 +4,9 @@ LANG=C
 
 cat $1 | awk '
 
+
+#<UPF v1>
+
 /Number of points in mesh/ {
   nris = $1
 }
@@ -38,6 +41,56 @@ cat $1 | awk '
   }
 }
 
+#</UPF v1>
+
+
+#<UPF v2>
+
+/mesh_size=/ {
+  nris = $0
+  gsub ( "[ ]*mesh_size=\"", "", nris )
+  gsub ( "\"[ ]*$", "", nris )
+}
+
+/<PP_R /,/<\/PP_R>/ {
+  if ( $1 != "<PP_R" && $1 != "</PP_R>" ) {
+    for ( i = 1; i <= NF; i++ ) {
+      r[++val] = 1*$i
+    }
+  }
+}
+
+/<PP_GIPAW_CORE_ORBITAL.[0-9] / {
+  proj++
+  val_wfc = 0
+}
+/<PP_GIPAW_CORE_ORBITAL.[0-9]/,/<\/PP_GIPAW_CORE_ORBITAL.[0-9]>/ {
+  st = $1; gsub ( "[0-9]*", "", st )
+#  if ( index( $0, "label=" ) != 0 && index( $0, "label=\"1S\"" ) == 0 ) { next }
+
+  if ( index( $0, " n=\"" ) != 0 || index( $0, "^n=\"" ) != 0 ) {
+    n[proj] = $0
+    gsub( "[a-z0-9A-Z=_.<> \"]*n=\"", "", n[proj] )
+    gsub( "[\">]*$", "", n[proj] )
+    n[proj] = int ( n[proj] + 1e-5 )
+  }
+
+  if ( index( $0, " l=\"" ) != 0 || index( $0, "l=\"" ) == 1 ) {
+    l[proj] = $0
+    gsub( "[a-z0-9A-Z=_.<> \"]*l=\"", "", l[proj] )
+    gsub( "[\">]*$", "", l[proj] )
+    l[proj] = int ( l[proj] + 1e-5 )
+  }
+
+  if ( index( $0, ">" ) != 0 || index( $0, "<" ) != 0 ) { next }
+  for ( i = 1; i <= NF; i++ ) {
+    f[++val_wfc,proj] = $i
+  }
+
+}
+
+#</UPF v2>
+
 
 END {