Commit 0b29595a authored by Daniel Wortmann's avatar Daniel Wortmann

Removed orbcomp and orbcomprot file reading

parent c1f3fe68
...@@ -244,11 +244,10 @@ SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,st ...@@ -244,11 +244,10 @@ SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,st
IF (l_dosNdir) THEN IF (l_dosNdir) THEN
IF (PRESENT(slab)) CALL q_mt_sl(ispin,atoms,noccbd,ikpt,noccbd,skip_t,noccbd,eigVecCoeffs,usdus,slab) IF (PRESENT(slab)) CALL q_mt_sl(ispin,atoms,noccbd,ikpt,noccbd,skip_t,noccbd,eigVecCoeffs,usdus,slab)
INQUIRE (file='orbcomprot',exist=l_orbcomprot) IF (banddos%l_orb.AND.ANY((/banddos%alpha,banddos%beta,banddos%gamma/).NE.0.0)) THEN
IF (l_orbcomprot) CALL abcrot2(atoms,noccbd,eigVecCoeffs,ispin) ! rotate ab-coeffs CALL abcrot2(atoms,banddos,noccbd,eigVecCoeffs,ispin) ! rotate ab-coeffs
IF (PRESENT(orbcomp)) CALL orb_comp(ispin,ikpt,noccbd,atoms,noccbd,usdus,eigVecCoeffs,orbcomp)
IF (PRESENT(orbcomp)) CALL orb_comp(ispin,ikpt,noccbd,atoms,noccbd,usdus,eigVecCoeffs,orbcomp) END IF
END IF
CALL calcDenCoeffs(atoms,sphhar,sym,we,noccbd,eigVecCoeffs,ispin,denCoeffs) CALL calcDenCoeffs(atoms,sphhar,sym,we,noccbd,eigVecCoeffs,ispin,denCoeffs)
......
...@@ -8,12 +8,13 @@ MODULE m_abcrot2 ...@@ -8,12 +8,13 @@ MODULE m_abcrot2
PRIVATE PRIVATE
PUBLIC :: abcrot2 PUBLIC :: abcrot2
CONTAINS CONTAINS
SUBROUTINE abcrot2(atoms,neig,eigVecCoeffs,jsp) SUBROUTINE abcrot2(atoms,banddos,neig,eigVecCoeffs,jsp)
USE m_dwigner USE m_dwigner
USE m_types USE m_types
IMPLICIT NONE IMPLICIT NONE
TYPE(t_atoms),INTENT(IN) :: atoms TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_banddos),INTENT(IN) :: banddos
TYPE(t_eigVecCoeffs),INTENT(INOUT) :: eigVecCoeffs TYPE(t_eigVecCoeffs),INTENT(INOUT) :: eigVecCoeffs
! .. ! ..
! .. Scalar Arguments .. ! .. Scalar Arguments ..
...@@ -21,17 +22,11 @@ CONTAINS ...@@ -21,17 +22,11 @@ CONTAINS
! .. ! ..
! .. Local Scalars .. ! .. Local Scalars ..
INTEGER itype,ineq,iatom,iop,ilo,i,l ,lm,lmp,ifac INTEGER itype,ineq,iatom,iop,ilo,i,l ,lm,lmp,ifac
REAL beta,alpha,gamma
REAL amx(3,3,1),imx(3,3) REAL amx(3,3,1),imx(3,3)
COMPLEX d_wgn(-atoms%lmaxd:atoms%lmaxd,-atoms%lmaxd:atoms%lmaxd,1:atoms%lmaxd,1) COMPLEX d_wgn(-atoms%lmaxd:atoms%lmaxd,-atoms%lmaxd:atoms%lmaxd,1:atoms%lmaxd,1)
OPEN (333,file='orbcomprot')
READ (333,*) alpha CALL euler(banddos%alpha,banddos%beta,banddos%gamma, amx)
READ (333,*) beta
READ (333,*) gamma
CLOSE (333)
CALL euler(alpha,beta,gamma, amx)
imx(:,:) = 0. ; imx(1,1) = 1. ; imx(2,2) = 1. ; imx(3,3) = 1. imx(:,:) = 0. ; imx(1,1) = 1. ; imx(2,2) = 1. ; imx(3,3) = 1.
......
...@@ -1813,6 +1813,8 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu ...@@ -1813,6 +1813,8 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu
END IF END IF
banddos%l_orb = .TRUE. banddos%l_orb = .TRUE.
banddos%orbCompAtom = na banddos%orbCompAtom = na
banddos%alpha=0.0;banddos%beta=0.0;banddos%gamma=0.0
WRITE(*,*) "Orbcomp-Rotation feature not fully implemented. Please create an issue on gitlab if you need it :-)"
END IF END IF
wannAtomList(na) = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB))//'/@wannier')) wannAtomList(na) = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB))//'/@wannier'))
END DO END DO
......
...@@ -271,21 +271,6 @@ ...@@ -271,21 +271,6 @@
DIMENSION%lmplmd = (DIMENSION%lmd* (DIMENSION%lmd+3))/2 DIMENSION%lmplmd = (DIMENSION%lmd* (DIMENSION%lmd+3))/2
!Now check for additional input files
IF (mpi%irank.EQ.0) THEN
IF(.NOT.banddos%l_orb) THEN
INQUIRE(file='orbcomp',exist=banddos%l_orb)
IF (banddos%l_orb) THEN
OPEN (111,file='orbcomp',form='formatted')
READ (111,*) banddos%orbCompAtom
CLOSE (111)
END IF
END IF
INQUIRE(file='mcd_inp',exist=l_found)
IF(l_found) THEN
CALL judft_error("setup of mcd calculation is only supported in the inp.xml file",calledby="fleur_init")
END IF
END IF
ALLOCATE (stars%igq_fft(0:stars%kq1_fft*stars%kq2_fft*stars%kq3_fft-1)) ALLOCATE (stars%igq_fft(0:stars%kq1_fft*stars%kq2_fft*stars%kq3_fft-1))
ALLOCATE (stars%igq2_fft(0:stars%kq1_fft*stars%kq2_fft-1)) ALLOCATE (stars%igq2_fft(0:stars%kq1_fft*stars%kq2_fft-1))
......
...@@ -447,6 +447,7 @@ MODULE m_types_setup ...@@ -447,6 +447,7 @@ MODULE m_types_setup
INTEGER :: s_cell_x INTEGER :: s_cell_x
INTEGER :: s_cell_y INTEGER :: s_cell_y
INTEGER :: s_cell_z INTEGER :: s_cell_z
REAL :: alpha,beta,gamma !For orbital decomp. (was orbcomprot)
END TYPE t_banddos END TYPE t_banddos
TYPE t_obsolete TYPE t_obsolete
......
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