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

Added IO for input%coretail_lmax

parent db948769
...@@ -153,7 +153,7 @@ ...@@ -153,7 +153,7 @@
input%strho = .false. ; input%l_f = .false. ; atoms%l_geo(:) = .true. 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 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%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 sliceplot%kk = 0 ; sliceplot%nnne = 0 ; vacuum%nstars = 0 ; vacuum%nstm = 0
input%isec1 = 99 ; nu = 5 ; vacuum%layerd = 1 ; iofile = 6 input%isec1 = 99 ; nu = 5 ; vacuum%layerd = 1 ; iofile = 6
ALLOCATE(vacuum%izlay(vacuum%layerd,2)) ALLOCATE(vacuum%izlay(vacuum%layerd,2))
...@@ -162,7 +162,7 @@ ...@@ -162,7 +162,7 @@
input%epsdisp = 0.00001 ; input%epsforce = 0.00001 ; input%xa = 2.0 ; input%thetad = 330.0 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 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 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 !+odim
oneD%odd%mb = 0 ; oneD%odd%M = 0 ; oneD%odd%m_cyl = 0 ; oneD%odd%chi = 0 ; oneD%odd%rot = 0 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(& ...@@ -166,6 +166,7 @@ SUBROUTINE r_inpXML(&
CHARACTER(LEN=255) :: valueString, lString, nString, token CHARACTER(LEN=255) :: valueString, lString, nString, token
CHARACTER(LEN=255) :: xPathA, xPathB, xPathC, xPathD, xPathE CHARACTER(LEN=255) :: xPathA, xPathB, xPathC, xPathD, xPathE
CHARACTER(LEN=11) :: latticeType CHARACTER(LEN=11) :: latticeType
CHARACTER(LEN=50) :: versionString
INTEGER, ALLOCATABLE :: lNumbers(:), nNumbers(:), speciesLLO(:) INTEGER, ALLOCATABLE :: lNumbers(:), nNumbers(:), speciesLLO(:)
INTEGER, ALLOCATABLE :: loOrderList(:) INTEGER, ALLOCATABLE :: loOrderList(:)
...@@ -222,8 +223,8 @@ SUBROUTINE r_inpXML(& ...@@ -222,8 +223,8 @@ SUBROUTINE r_inpXML(&
CALL xmlInitXPath() CALL xmlInitXPath()
! Check version of inp.xml ! Check version of inp.xml
valueString = xmlGetAttributeValue('/fleurInput/@fleurInputVersion') versionString = xmlGetAttributeValue('/fleurInput/@fleurInputVersion')
IF((TRIM(ADJUSTL(valueString)).NE.'0.27').AND.(TRIM(ADJUSTL(valueString)).NE.'0.28')) THEN 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' STOP 'version number of inp.xml file is not compatible with this fleur version'
END IF END IF
...@@ -370,7 +371,11 @@ SUBROUTINE r_inpXML(& ...@@ -370,7 +371,11 @@ SUBROUTINE r_inpXML(&
! Get parameters for core electrons ! Get parameters for core electrons
input%ctail = evaluateFirstBoolOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/coreElectrons/@ctail')) 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%frcor = evaluateFirstBoolOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/coreElectrons/@frcor'))
input%kcrel = evaluateFirstIntOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/coreElectrons/@kcrel')) input%kcrel = evaluateFirstIntOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/coreElectrons/@kcrel'))
......
...@@ -195,8 +195,8 @@ SUBROUTINE w_inpXML(& ...@@ -195,8 +195,8 @@ SUBROUTINE w_inpXML(&
WRITE (fileNum,120) input%itmax,input%maxiter,TRIM(mixingScheme),input%alpha,input%spinf WRITE (fileNum,120) input%itmax,input%maxiter,TRIM(mixingScheme),input%alpha,input%spinf
! <coreElectrons ctail="T" frcor="F" kcrel="0"/> ! <coreElectrons ctail="T" frcor="F" kcrel="0"/>
130 FORMAT(' <coreElectrons ctail="',l1,'" frcor="',l1,'" kcrel="',i0,'"/>') 130 FORMAT(' <coreElectrons ctail="',l1,'" frcor="',l1,'" kcrel="',i0,'" coretail_lmax="',i0,'"/>')
WRITE (fileNum,130) input%ctail,input%frcor,input%kcrel 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"/> ! <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,'"/>') 140 FORMAT(' <magnetism jspins="',i0,'" l_noco="',l1,'" l_J="',l1,'" swsp="',l1,'" lflip="',l1,'"/>')
......
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