Add optional MCD input to inp.xml template

inpgen/set_inp.f90

@@ -139,7 +139,7 @@
       atoms%ulo_der = 0
       ch_rw = 'w'
       sym%namgrp= 'any ' 
-      banddos%dos   = .false. ; input%secvar = .false.
+      banddos%dos   = .false. ; banddos%l_mcd = .false. ; input%secvar = .false.
       input%vchk = .false. ; input%cdinf = .false. 
       input%l_bmt= .false. ; input%eonly  = .false.
       input%gauss= .false. ; input%tria  = .false. 
@@ -154,7 +154,8 @@
       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))
-      banddos%ndir = 0 ; vacuum%layers = 0 ; atoms%nflip(:) = 1 ; vacuum%izlay(:,:) = 0 
+      banddos%ndir = 0 ; vacuum%layers = 0 ; atoms%nflip(:) = 1 ; vacuum%izlay(:,:) = 0
+      banddos%e_mcd_lo = -10.0 ; banddos%e_mcd_up = 0.0
       atoms%lda_u%l = -1 ; atoms%relax(1:2,:) = 1 ; atoms%relax(:,:) = 1
       input%epsdisp = 0.00001 ; input%epsforce = 0.00001 ; input%xa = 2.0 ; input%thetad = 330.0
       sliceplot%e1s = 0.0 ; sliceplot%e2s = 0.0 ; banddos%e1_dos = 0.5 ; banddos%e2_dos = -0.5 ; input%tkb = 0.001

io/r_inpXML.F90

@@ -1955,8 +1955,6 @@ SUBROUTINE r_inpXML(&
         CALL juDFT_error("mcd is true but magneticCircularDichroism parameters are not set!", calledby = "r_inpXML")
      END IF
 
-     banddos%e_mcd_lo = 0.0
-     banddos%e_mcd_up = 0.0
      IF (numberNodes.EQ.1) THEN
         banddos%e_mcd_lo = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@energyLo'))
         banddos%e_mcd_up = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@energyUp'))

io/w_inpXML.f90

@@ -625,8 +625,8 @@ SUBROUTINE w_inpXML(&
    END DO
    WRITE (fileNum,'(a)') '   </atomGroups>'
 
-   368 FORMAT('   <output dos="',l1,'" band="',l1,'" vacdos="',l1,'" slice="',l1,'">')
-   WRITE (fileNum,368) banddos%dos,band,banddos%vacdos,sliceplot%slice
+   368 FORMAT('   <output dos="',l1,'" band="',l1,'" vacdos="',l1,'" slice="',l1,'" mcd="',l1,'">')
+   WRITE (fileNum,368) banddos%dos,band,banddos%vacdos,sliceplot%slice,banddos%l_mcd
 
 !      <checks vchk="F" cdinf="F" disp="F"/>
    370 FORMAT('      <checks vchk="',l1,'" cdinf="',l1,'"/>')
@@ -652,6 +652,10 @@ SUBROUTINE w_inpXML(&
    420 FORMAT('      <specialOutput eonly="',l1,'" bmt="',l1,'"/>')
    WRITE (fileNum,420) input%eonly,input%l_bmt
 
+!      <magneticCircularDichroism energyLo="-10.0" energyUp="0.0"/>
+   430 FORMAT('      <magneticCircularDichroism energyLo="',f0.8,'" energyUp="',f0.8,'"/>')
+   WRITE (fileNum,430) banddos%e_mcd_lo,banddos%e_mcd_up
+
    WRITE (fileNum,'(a)') '   </output>'
    IF(l_outFile) THEN
       CALL closeXMLElement('inputData')

main/fleur_init.F90

@@ -156,7 +156,7 @@
           sliceplot%nnne = 0
 
           banddos%l_mcd = .FALSE.
-          banddos%e_mcd_lo = 0.0
+          banddos%e_mcd_lo = -10.0
           banddos%e_mcd_up = 0.0
 
           IF (input%l_inpXML) THEN