Added IO for input%coretail_lmax

inpgen/set_inp.f90

@@ -153,7 +153,7 @@
       input%strho  = .false.  ; input%l_f = .false. ; atoms%l_geo(:) = .true.
       noco%l_noco = noco%l_ss ; jij%l_J = .false. ; noco%soc_opt(:) = .false. ; input%jspins = 1
       input%itmax = 9 ; input%maxiter = 99 ; input%imix = 7 ; input%alpha = 0.05 
-      input%spinf = 2.0 ;   obsolete%lepr = 0
+      input%spinf = 2.0 ; obsolete%lepr = 0 ; input%coretail_lmax = 0
       sliceplot%kk = 0 ; sliceplot%nnne = 0  ; vacuum%nstars = 0 ; vacuum%nstm = 0 
       input%isec1 = 99 ; nu = 5 ; vacuum%layerd = 1 ; iofile = 6
       ALLOCATE(vacuum%izlay(vacuum%layerd,2))

io/r_inpXML.F90

@@ -166,6 +166,7 @@ SUBROUTINE r_inpXML(&
   CHARACTER(LEN=255) :: valueString, lString, nString, token
   CHARACTER(LEN=255) :: xPathA, xPathB, xPathC, xPathD, xPathE
   CHARACTER(LEN=11)  :: latticeType
+  CHARACTER(LEN=50)  :: versionString
 
   INTEGER, ALLOCATABLE :: lNumbers(:), nNumbers(:), speciesLLO(:)
   INTEGER, ALLOCATABLE :: loOrderList(:)
@@ -222,8 +223,8 @@ SUBROUTINE r_inpXML(&
   CALL xmlInitXPath()
 
   ! Check version of inp.xml
-  valueString = xmlGetAttributeValue('/fleurInput/@fleurInputVersion')
-  IF((TRIM(ADJUSTL(valueString)).NE.'0.27').AND.(TRIM(ADJUSTL(valueString)).NE.'0.28')) THEN
+  versionString = xmlGetAttributeValue('/fleurInput/@fleurInputVersion')
+  IF((TRIM(ADJUSTL(versionString)).NE.'0.27').AND.(TRIM(ADJUSTL(versionString)).NE.'0.28')) THEN
      STOP 'version number of inp.xml file is not compatible with this fleur version'
   END IF
 
@@ -370,7 +371,11 @@ SUBROUTINE r_inpXML(&
   ! Get parameters for core electrons
 
   input%ctail = evaluateFirstBoolOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/coreElectrons/@ctail'))
+  IF((TRIM(ADJUSTL(versionString)).EQ.'0.27')) THEN
+     input%coretail_lmax = 99
+  ELSE
      input%coretail_lmax = evaluateFirstIntOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/coreElectrons/@coretail_lmax'))
+  END IF
   input%frcor = evaluateFirstBoolOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/coreElectrons/@frcor'))
   input%kcrel = evaluateFirstIntOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/coreElectrons/@kcrel'))
 

io/w_inpXML.f90

@@ -195,8 +195,8 @@ SUBROUTINE w_inpXML(&
    WRITE (fileNum,120) input%itmax,input%maxiter,TRIM(mixingScheme),input%alpha,input%spinf
 
 !      <coreElectrons ctail="T" frcor="F" kcrel="0"/>
-   130 FORMAT('      <coreElectrons ctail="',l1,'" frcor="',l1,'" kcrel="',i0,'"/>')
-   WRITE (fileNum,130) input%ctail,input%frcor,input%kcrel
+   130 FORMAT('      <coreElectrons ctail="',l1,'" frcor="',l1,'" kcrel="',i0,'" coretail_lmax="',i0,'"/>')
+   WRITE (fileNum,130) input%ctail,input%frcor,input%kcrel,input%coretail_lmax
 
 !      <magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"/>
    140 FORMAT('      <magnetism jspins="',i0,'" l_noco="',l1,'" l_J="',l1,'" swsp="',l1,'" lflip="',l1,'"/>')