Commit 8327863b authored by Gregor Michalicek's avatar Gregor Michalicek

Move MCD input to inp.xml (only)

...also in this commit: remove count variable for q vectors in ForceTheorem type in XML Schema
parent 2d192b95
......@@ -130,7 +130,7 @@ CONTAINS
ikpt,jsp_start,jsp_end,ispin
INTEGER skip_t,skip_tt
INTEGER n_size,i_rec,n_rank ,ncored,n_start,n_end,noccbd_l,nbasfcn
LOGICAL l_fmpl,l_mcd,l_evp,l_orbcomprot,l_real
LOGICAL l_fmpl,l_evp,l_orbcomprot,l_real
! ...Local Arrays ..
INTEGER n_bands(0:dimension%neigd),ncore(atoms%ntype)
REAL e_mcd(atoms%ntype,input%jspins,dimension%nstd)
......@@ -219,11 +219,9 @@ CONTAINS
CALL orb%init(atoms,noco,jsp_start,jsp_end)
INQUIRE (file='mcd_inp',exist=l_mcd)
IF (l_mcd) THEN
OPEN (23,file='mcd_inp',STATUS='old',FORM='formatted')
READ (23,*) emcd_lo,emcd_up
CLOSE (23)
IF (banddos%l_mcd) THEN
emcd_lo = banddos%e_mcd_lo
emcd_up = banddos%e_mcd_up
ALLOCATE ( m_mcd(dimension%nstd,(3+1)**2,3*atoms%ntype,2) )
ALLOCATE ( mcd(3*atoms%ntype,dimension%nstd,dimension%neigd) )
IF (.not.banddos%dos) WRITE (*,*) 'For mcd-spectra set banddos%dos=T!'
......@@ -277,7 +275,7 @@ CONTAINS
CALL int_21(f,g,atoms,n,l,denCoeffsOffdiag)
END IF
END DO
IF (l_mcd) THEN
IF (banddos%l_mcd) THEN
CALL mcd_init(atoms,input,dimension,&
vTot%mt(:,0,:,:),g,f,emcd_up,emcd_lo,n,jspin,&
ncore,e_mcd,m_mcd)
......@@ -332,7 +330,7 @@ CONTAINS
!--> loop over k-points: each can be a separate task
IF (kpts%nkpt < mpi%isize) THEN
l_evp = .true.
IF (l_mcd) THEN
IF (banddos%l_mcd) THEN
mcd(:,:,:) = 0.0
ENDIF
ener(:,:,:) = 0.0
......@@ -577,7 +575,7 @@ CONTAINS
IF (.not.sliceplot%slice) THEN
CALL eparas(ispin,atoms,noccbd,mpi,ikpt,noccbd,we,eig,&
skip_t,l_evp,eigVecCoeffs,usdus,&
ncore,l_mcd,m_mcd,enerlo(1,1,ispin),sqlo(1,1,ispin),&
ncore,banddos%l_mcd,m_mcd,enerlo(1,1,ispin),sqlo(1,1,ispin),&
ener(0,1,ispin),sqal(0,1,ispin),&
qal(0:,:,:,ispin),mcd)
......@@ -700,7 +698,7 @@ CONTAINS
CALL timestart("cdnval: dos")
IF (mpi%irank==0) THEN
CALL doswrite(eig_id,dimension,kpts,atoms,vacuum,input,banddos,&
sliceplot,noco,sym,cell,l_mcd,ncored,ncore,e_mcd,&
sliceplot,noco,sym,cell,banddos%l_mcd,ncored,ncore,e_mcd,&
results%ef,results%bandgap,slab%nsld,oneD)
IF (banddos%dos.AND.(banddos%ndir.EQ.-3)) THEN
CALL Ek_write_sl(eig_id,dimension,kpts,atoms,vacuum,input,jspin,sym,cell,slab)
......
......@@ -12,9 +12,9 @@ MODULE m_rinpXML
!!! GM'16
!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CONTAINS
SUBROUTINE r_inpXML(&
atoms,obsolete,vacuum,input,stars,sliceplot,banddos,DIMENSION,forcetheo,&
CONTAINS
SUBROUTINE r_inpXML(&
atoms,obsolete,vacuum,input,stars,sliceplot,banddos,DIMENSION,forcetheo,&
cell,sym,xcpot,noco,oneD,hybrid,kpts,enpara,coreSpecInput,wann,&
noel,namex,relcor,a1,a2,a3,dtild,xmlElectronStates,&
xmlPrintCoreStates,xmlCoreOccs,atomTypeSpecies,speciesRepAtomType,&
......@@ -37,19 +37,19 @@ SUBROUTINE r_inpXML(&
USE m_sort
IMPLICIT NONE
TYPE(t_input),INTENT(INOUT) :: input
TYPE(t_sym),INTENT(INOUT) :: sym
TYPE(t_stars),INTENT(INOUT) :: stars
TYPE(t_atoms),INTENT(INOUT) :: atoms
TYPE(t_vacuum),INTENT(INOUT) :: vacuum
TYPE(t_obsolete),INTENT(INOUT) :: obsolete
TYPE(t_kpts),INTENT(INOUT) :: kpts
TYPE(t_oneD),INTENT(INOUT) :: oneD
TYPE(t_hybrid),INTENT(INOUT) :: hybrid
TYPE(t_cell),INTENT(INOUT) :: cell
TYPE(t_banddos),INTENT(INOUT) :: banddos
TYPE(t_sliceplot),INTENT(INOUT):: sliceplot
TYPE(t_xcpot),INTENT(INOUT) :: xcpot
TYPE(t_input),INTENT(INOUT) :: input
TYPE(t_sym),INTENT(INOUT) :: sym
TYPE(t_stars),INTENT(INOUT) :: stars
TYPE(t_atoms),INTENT(INOUT) :: atoms
TYPE(t_vacuum),INTENT(INOUT) :: vacuum
TYPE(t_obsolete),INTENT(INOUT) :: obsolete
TYPE(t_kpts),INTENT(INOUT) :: kpts
TYPE(t_oneD),INTENT(INOUT) :: oneD
TYPE(t_hybrid),INTENT(INOUT) :: hybrid
TYPE(t_cell),INTENT(INOUT) :: cell
TYPE(t_banddos),INTENT(INOUT) :: banddos
TYPE(t_sliceplot),INTENT(INOUT):: sliceplot
TYPE(t_xcpot),INTENT(INOUT) :: xcpot
TYPE(t_noco),INTENT(INOUT) :: noco
TYPE(t_dimension),INTENT(OUT) :: dimension
TYPE(t_enpara) ,INTENT(OUT) :: enpara
......@@ -62,35 +62,35 @@ SUBROUTINE r_inpXML(&
INTEGER, ALLOCATABLE, INTENT(INOUT) :: speciesRepAtomType(:)
REAL, ALLOCATABLE, INTENT(INOUT) :: xmlCoreOccs(:,:,:)
LOGICAL, ALLOCATABLE, INTENT(INOUT) :: xmlPrintCoreStates(:,:)
CHARACTER(len=3), ALLOCATABLE, INTENT(INOUT) :: noel(:)
CHARACTER(len=3), ALLOCATABLE, INTENT(INOUT) :: noel(:)
CHARACTER(len=4), INTENT(OUT) :: namex
CHARACTER(len=12), INTENT(OUT) :: relcor
REAL, INTENT(OUT) :: a1(3),a2(3),a3(3)
REAL, INTENT(OUT) :: dtild
CHARACTER(len=8) :: name(10)
!+odim
INTEGER MM,vM,m_cyl
LOGICAL invs1,zrfs1
INTEGER chi,rot
LOGICAL d1,band
NAMELIST /odim/ d1,MM,vM,m_cyl,chi,rot,invs1,zrfs1
!-odim
! ..
! .. Local Variables
REAL :: scpos ,zc
INTEGER ieq,i,k,na,n,ii
CHARACTER(len=8) :: name(10)
!+odim
INTEGER MM,vM,m_cyl
LOGICAL invs1,zrfs1
INTEGER chi,rot
LOGICAL d1,band
NAMELIST /odim/ d1,MM,vM,m_cyl,chi,rot,invs1,zrfs1
!-odim
! ..
! .. Local Variables
REAL :: scpos ,zc
INTEGER ieq,i,k,na,n,ii
REAL s3,ah,a,hs2,rest,thetaj
LOGICAL l_hyb,l_sym,ldum
INTEGER :: ierr
! ..
!... Local Arrays
! CHARACTER :: helpchar(atoms%ntype)
CHARACTER(len= 4) :: chntype
CHARACTER(len= 41) :: chform
CHARACTER(len=100) :: line
LOGICAL l_hyb,l_sym,ldum
INTEGER :: ierr
! ..
!... Local Arrays
! CHARACTER :: helpchar(atoms%ntype)
CHARACTER(len= 4) :: chntype
CHARACTER(len= 41) :: chform
CHARACTER(len=100) :: line
CHARACTER(len=20) :: tempNumberString
CHARACTER(len=150) :: format
CHARACTER(len=20) :: mixingScheme
......@@ -1731,6 +1731,7 @@ SUBROUTINE r_inpXML(&
sliceplot%slice = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@slice'))
input%l_coreSpec = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@coreSpec'))
input%l_wann = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@wannier'))
banddos%l_mcd = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@mcd'))
! Read in optional switches for checks
......@@ -1930,6 +1931,21 @@ SUBROUTINE r_inpXML(&
END DO
END IF
! Read in optional magnetic circular dichroism parameters
xPathA = '/fleurInput/output/magneticCircularDichroism'
numberNodes = xmlGetNumberOfNodes(xPathA)
IF ((banddos%l_mcd).AND.(numberNodes.EQ.0)) THEN
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'))
END IF
END IF
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
......@@ -2154,7 +2170,7 @@ FUNCTION countStringTokens(line) RESULT(tokenCount)
INTEGER:: n,i
CHARACTER(len=256):: xpatha,valueString
n=evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(path))//'/@count'))
n=xmlGetNumberOfNodes(TRIM(ADJUSTL(path))//'/q')
ALLOCATE(q(3,n))
DO i = 1, n
PRINT *, path,'/q[',i,']'
......
......@@ -2647,206 +2647,219 @@ unsigned char FleurInputSchema_xsd[] = {
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