Commit 1fa7a489 authored by Gregor Michalicek's avatar Gregor Michalicek

Added IO for input%coretail_lmax

parent db948769
......@@ -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))
......@@ -162,7 +162,7 @@
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
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
zc = 0.0 ; vacuum%locx(:) = 0.0 ; vacuum%locy(:) = 0.0
!+odim
oneD%odd%mb = 0 ; oneD%odd%M = 0 ; oneD%odd%m_cyl = 0 ; oneD%odd%chi = 0 ; oneD%odd%rot = 0
......
......@@ -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'))
input%coretail_lmax = evaluateFirstIntOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/coreElectrons/@coretail_lmax'))
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'))
......
......@@ -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,'"/>')
......
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