From 241ea5c3dc11bc8ac97ee604e69f5cf73af52a7c Mon Sep 17 00:00:00 2001
From: Matthias Redies <matthias.redies@posteo.de>
Date: Thu, 5 Jul 2018 13:28:20 +0200
Subject: [PATCH] better error message for libxc inputs

---
 types/types_xcpot_libxc.F90 | 10 +++++++++-
 1 file changed, 9 insertions(+), 1 deletion(-)

diff --git a/types/types_xcpot_libxc.F90 b/types/types_xcpot_libxc.F90
index 9d4ccc9f..2a93d225 100644
--- a/types/types_xcpot_libxc.F90
+++ b/types/types_xcpot_libxc.F90
@@ -44,7 +44,15 @@ CONTAINS
     xcpot%jspins=jspins
     xcpot%func_id_x=id_x
     xcpot%func_id_c=id_c
- 
+
+    if(xcpot%func_id_x == 0 .or. xcpot%func_id_c == 0) then
+      CALL judft_error("LibXC exchange- and correlation-function indicies need to be set"&
+       ,hint='Try this: ' // ACHAR(10) //&
+              '<xcFunctional name="libxc" relativisticCorrections="F">' // ACHAR(10) //& 
+              '  <libXC  exchange="1" correlation="1" /> &' // ACHAR(10) //& 
+              '</xcFunctional> ')
+    endif 
+
     IF (jspins==1) THEN
        CALL xc_f03_func_init(xcpot%xc_func_x, xcpot%func_id_x, XC_UNPOLARIZED)
        IF (xcpot%func_id_c>0) CALL xc_f03_func_init(xcpot%xc_func_c, xcpot%func_id_c, XC_UNPOLARIZED)
-- 
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