Removed orbcomp and orbcomprot file reading

cdn/cdnval.F90

@@ -244,11 +244,10 @@ SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,st
          IF (l_dosNdir) THEN
             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 (l_orbcomprot) CALL abcrot2(atoms,noccbd,eigVecCoeffs,ispin) ! rotate ab-coeffs
-
-            IF (PRESENT(orbcomp)) CALL orb_comp(ispin,ikpt,noccbd,atoms,noccbd,usdus,eigVecCoeffs,orbcomp)
-         END IF
+            IF (banddos%l_orb.AND.ANY((/banddos%alpha,banddos%beta,banddos%gamma/).NE.0.0)) THEN
+               CALL abcrot2(atoms,banddos,noccbd,eigVecCoeffs,ispin) ! rotate ab-coeffs
+               IF (PRESENT(orbcomp)) CALL orb_comp(ispin,ikpt,noccbd,atoms,noccbd,usdus,eigVecCoeffs,orbcomp)
+            END IF
 
          CALL calcDenCoeffs(atoms,sphhar,sym,we,noccbd,eigVecCoeffs,ispin,denCoeffs)
 

cdn_mt/abcrot2.f90

@@ -8,12 +8,13 @@ MODULE m_abcrot2
   PRIVATE
   PUBLIC :: abcrot2
 CONTAINS
-  SUBROUTINE abcrot2(atoms,neig,eigVecCoeffs,jsp)
+  SUBROUTINE abcrot2(atoms,banddos,neig,eigVecCoeffs,jsp)
     USE m_dwigner
     USE m_types
     IMPLICIT NONE
 
     TYPE(t_atoms),INTENT(IN)           :: atoms
+    TYPE(t_banddos),INTENT(IN)         :: banddos
     TYPE(t_eigVecCoeffs),INTENT(INOUT) :: eigVecCoeffs
     !     ..
     !     .. Scalar Arguments ..
@@ -21,17 +22,11 @@ CONTAINS
     !     ..
     !     .. Local Scalars ..
     INTEGER itype,ineq,iatom,iop,ilo,i,l ,lm,lmp,ifac
-    REAL   beta,alpha,gamma
     REAL amx(3,3,1),imx(3,3)
     COMPLEX  d_wgn(-atoms%lmaxd:atoms%lmaxd,-atoms%lmaxd:atoms%lmaxd,1:atoms%lmaxd,1)
 
-    OPEN (333,file='orbcomprot')
-    READ (333,*) alpha
-    READ (333,*) beta
-    READ (333,*) gamma
-    CLOSE (333)
-
-    CALL euler(alpha,beta,gamma, amx)
+    
+    CALL euler(banddos%alpha,banddos%beta,banddos%gamma, amx)
 
     imx(:,:) = 0. ; imx(1,1) = 1. ; imx(2,2) = 1. ; imx(3,3) = 1.
 

io/r_inpXML.F90

@@ -1813,6 +1813,8 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu
                END IF
                banddos%l_orb = .TRUE.
                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
             wannAtomList(na) = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB))//'/@wannier'))
          END DO

main/fleur_init.F90

@@ -271,21 +271,6 @@
           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%igq2_fft(0:stars%kq1_fft*stars%kq2_fft-1))

types/types_setup.F90

@@ -447,6 +447,7 @@ MODULE m_types_setup
       INTEGER :: s_cell_x
       INTEGER :: s_cell_y
       INTEGER :: s_cell_z
+      REAL    :: alpha,beta,gamma !For orbital decomp. (was orbcomprot)
    END TYPE t_banddos
 
    TYPE t_obsolete

[Matthias Redies]

I think you deleted one ENDIF too much in cdn/cdnval.F90 , @wortmann

[Matthias Redies]

But your indentation is confusing, so I am not sure how to fix it.