From c2efbca1f76b94e00883962fe68eb3136df811ac Mon Sep 17 00:00:00 2001
From: Gregor Michalicek <g.michalicek@fz-juelich.de>
Date: Fri, 10 Jun 2016 19:32:39 +0200
Subject: [PATCH] Improved output for valence charges in out.xml

---
 cdn/cdnval.F90   | 4 ++--
 cdn_mt/cdnmt.f90 | 2 --
 main/cdngen.f90  | 5 +++--
 3 files changed, 5 insertions(+), 6 deletions(-)

diff --git a/cdn/cdnval.F90 b/cdn/cdnval.F90
index a47aa971..5541bac4 100644
--- a/cdn/cdnval.F90
+++ b/cdn/cdnval.F90
@@ -329,7 +329,7 @@ CONTAINS
     IF (mpi%irank==0) THEN
        WRITE (6,FMT=8000) jspin
        WRITE (16,FMT=8000) jspin
-       CALL openXMLElementPoly('valenceDensity',(/'spin'/),(/jspin/))
+       CALL openXMLElementPoly('mtCharges',(/'spin'/),(/jspin/))
     END IF
 8000 FORMAT (/,/,10x,'valence density: spin=',i2)
 
@@ -964,7 +964,7 @@ CONTAINS
           END IF
                             !-for
        END DO ! end of loop ispin = jsp_start,jsp_end
-       CALL closeXMLElement('valenceDensity')
+       CALL closeXMLElement('mtCharges')
     END IF ! end of (mpi%irank==0)
     !+t3e
     !Note: no deallocation anymore, we rely on Fortran08 :-)
diff --git a/cdn_mt/cdnmt.f90 b/cdn_mt/cdnmt.f90
index 7900cd3d..faebd4c9 100644
--- a/cdn_mt/cdnmt.f90
+++ b/cdn_mt/cdnmt.f90
@@ -98,7 +98,6 @@ CONTAINS
          &     t33,'d',t42,'f',t51,'total')
     CALL timestart("cdnmt")
 
-    CALL openXMLElementNoAttributes('mtCharges')
     na = 1
     DO itype = 1,atoms%ntype
        !--->    spherical component
@@ -251,7 +250,6 @@ CONTAINS
 
        na = na + atoms%neq(itype)
     ENDDO ! end of loop over atom types
-    CALL closeXMLElement('mtCharges')
     CALL timestop("cdnmt")
     !---> for testing: to plot the offdiag. part of the density matrix it
     !---> is written to the file rhomt21. This file can read in pldngen.
diff --git a/main/cdngen.f90 b/main/cdngen.f90
index 9cc5ad85..b0ca96e9 100644
--- a/main/cdngen.f90
+++ b/main/cdngen.f90
@@ -158,6 +158,8 @@
 !        called once and both spin directions are calculated in a single
 !        go.
 !
+         IF (mpi%irank.EQ.0) CALL openXMLElementNoAttributes('valenceDensity')
+
          jspmax = input%jspins
          IF (noco%l_mperp) jspmax = 1
          DO jspin = 1,jspmax
@@ -179,9 +181,8 @@
 !-t3e
          IF (l_enpara) CLOSE (40)
 
-         CALL openXMLElementNoAttributes('valenceCharges')
          CALL cdntot(stars,atoms,sym, vacuum,input,cell,oneD, qpw,rho,rht, qtot,dummy)
-         CALL closeXMLElement('valenceCharges')
+         CALL closeXMLElement('valenceDensity')
 !
 !---> changes
 !
-- 
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