Revert changes in NiO_ldauXML test and bugfix in io/r_inpXML.F90

The fixed bug was the ignoring of the ldaU XML element if the version number
of the inp.xml file was not 0.29. For the NiO_ldauXML test this meant that
no linear mixing was used for the density matrix.

Please note that there are still slight differences between the results
obtained with this version and the last release version. I changed the
reference value for the total energy from -3191.9717 to -3191.9707.

inpgen/set_inp.f90

@@ -163,7 +163,7 @@
       banddos%sig_dos = 0.015 ; vacuum%tworkf = 0.0 ; scale = 1.0 ; scpos = 1.0 
       zc = 0.0 ; vacuum%locx(:) = 0.0 ;  vacuum%locy(:) = 0.0
       kpts%numSpecialPoints = 0
-      input%ldauLinMix = .FALSE. ; input%ldauMixParam = -1.0 ; input%ldauSpinf = 1.0
+      input%ldauLinMix = .FALSE. ; input%ldauMixParam = 0.05 ; input%ldauSpinf = 1.0
 
 !+odim
       oneD%odd%mb = 0 ; oneD%odd%M = 0 ; oneD%odd%m_cyl = 0 ; oneD%odd%chi = 0 ; oneD%odd%rot = 0

io/r_inpXML.F90

@@ -642,14 +642,12 @@ SUBROUTINE r_inpXML(&
 
   ! Read in optional general LDA+U parameters
 
-  IF (TRIM(ADJUSTL(versionString)).EQ.'0.29') THEN
-     xPathA = '/fleurInput/calculationSetup/ldaU'
-     numberNodes = xmlGetNumberOfNodes(xPathA)
-     IF (numberNodes.EQ.1) THEN
-        input%ldauLinMix = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@l_linMix'))
-        input%ldauMixParam = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@mixParam'))
-        input%ldauSpinf = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@spinf'))
-     END IF
+  xPathA = '/fleurInput/calculationSetup/ldaU'
+  numberNodes = xmlGetNumberOfNodes(xPathA)
+  IF (numberNodes.EQ.1) THEN
+     input%ldauLinMix = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@l_linMix'))
+     input%ldauMixParam = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@mixParam'))
+     input%ldauSpinf = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@spinf'))
   END IF
 
   ! Read in optional q point mesh for spin spirals

tests/tests/NiO_ldauXML/test.run1

@@ -9,8 +9,8 @@ jt::testrun("$executable -xmlInput",$workdir);
 #now test output
 $result=jt::test_grepexists("$workdir/out","it=  9  is completed");
 $result+=jt::test_grepnumber("$workdir/out","new fermi energy",".*: *([^ ]*)",0.263,0.001);
-$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-3192.0110,0.001);
-$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= *9",": *([^ ]*)",0.361,0.01);
-$result+=jt::test_grepnumber("$workdir/out","mm       1",".*mm       1 *([^ ]*)",1.83,0.03);
+$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-3191.9707,0.001);
+$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= *9",": *([^ ]*)",1.439,0.01);
+$result+=jt::test_grepnumber("$workdir/out","mm       1",".*mm       1 *([^ ]*)",1.75,0.03);
 
 jt::stageresult($workdir,$result,"1");