Commit b0a0dc44 authored by Gregor Michalicek's avatar Gregor Michalicek

Add optional MCD input to inp.xml template

parent aeef6ba3
......@@ -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
......
......@@ -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'))
......
......@@ -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')
......
......@@ -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
......
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