Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop

init/bandstr1.F

@@ -195,7 +195,7 @@
       WRITE (27,913)
       CLOSE (27)
 
- 900  FORMAT ('set terminal postscript enhanced "Times-Roman" 20')
+ 900  FORMAT ('set terminal postscript enhanced color "Times-Roman" 20')
  901  FORMAT ('set xlabel ""')
  902  FORMAT ('set ylabel "E - E_F (eV)"')
  903  FORMAT ('set nokey')

init/old_inp/fleur_init_old.F90

@@ -231,10 +231,10 @@ CONTAINS
           DO i = 1, atoms%nat
              WRITE(atoms%label(i),'(i0)') i
           END DO
-          DO i = 1, atoms%ntype
-             noel(i) = namat_const(atoms%nz(i))
-             atomTypeSpecies(i) = i
-             speciesRepAtomType(i) = i
+          DO iType = 1, atoms%ntype
+             noel(iType) = namat_const(atoms%nz(iType))
+             atomTypeSpecies(iType) = iType
+             speciesRepAtomType(iType) = iType
 
              hybrid%lcutm1(iType) = 4
              hybrid%lcutwf(iType) = atoms%lmax(iType) - atoms%lmax(iType) / 10

io/eig66_data.F90

@@ -169,17 +169,19 @@ module m_eig66_data
     end function
 
     INTEGER function eig66_data_mode(id)RESULT(mode)
-    INTEGER,INTENT(IN)  :: id
-    TYPE(t_list),POINTER:: listpointer
-    mode=-1
-    listpointer=>linked_list
-    DO WHILE(associated(listpointer))
-      if (id==listpointer%id) THEN
-           mode=listpointer%data%io_mode
-           return
-      ENDIF
-      listpointer=>listpointer%next
-    ENDDO
+        INTEGER,INTENT(IN)  :: id
+        TYPE(t_list),POINTER:: listpointer
+
+        mode=-1
+        listpointer=>linked_list
+
+        DO WHILE(associated(listpointer))
+            if (id==listpointer%id) THEN
+                mode=listpointer%data%io_mode
+                return
+            ENDIF
+            listpointer=>listpointer%next
+        ENDDO
     END FUNCTION
 
 end module m_eig66_data

types/types_cdnval.f90

@@ -128,7 +128,7 @@ PRIVATE
       INTEGER, ALLOCATABLE :: noccbd(:)
       INTEGER, ALLOCATABLE :: nStart(:)
       INTEGER, ALLOCATABLE :: nEnd(:)
-      REAL,    ALLOCATABLE :: weights(:,:)
+      REAL,    ALLOCATABLE :: weights(:,:) ! weights(band_idx, kpt_idx)
 
       CONTAINS
          PROCEDURE,PASS :: init => cdnvalJob_init