Bugfixes: enpara passed from eigen to cdnval, dos needs correct k-point wt

dos/evaldos.f90

@@ -61,7 +61,7 @@
 
       INTEGER  itria(3,2*kpts%nkpt),nevk(kpts%nkpt),itetra(4,6*kpts%nkpt)
       INTEGER, ALLOCATABLE :: ksym(:),jsym(:)
-      REAL     wt(kpts%nkpt),voltet(6*kpts%nkpt),kx(kpts%nkpt),vkr(3,kpts%nkpt)
+      REAL     voltet(6*kpts%nkpt),kx(kpts%nkpt),vkr(3,kpts%nkpt)
       REAL     ev(dimension%neigd,kpts%nkpt),e(ned),gpart(ned,atoms%ntype),atr(2*kpts%nkpt)
       REAL     e_grid(ned+1),spect(ned,3*atoms%ntype),ferwe(dimension%neigd,kpts%nkpt)
       REAL,    ALLOCATABLE :: qal(:,:,:),qval(:,:,:),qlay(:,:,:),g(:,:),qal_tmp(:,:,:),qis(:),qvlay(:,:,:)
@@ -334,7 +334,7 @@
 !
             IF ( .not.l_mcd ) THEN
             CALL dos_bin(input%jspins,qdim,ned,emin,emax,dimension%neigd,kpts%nkpt,&
-                 nevk,wt,ev,qal, g)
+                 nevk,kpts%wtkpt(1:kpts%nkpt),ev,qal, g)
             ELSE
             CALL dos_bin(input%jspins,3*atoms%ntype*ncored,ned,emin,emax,ntb,kpts%nkpt,&
                  nevk(1:kpts%nkpt),kpts%wtkpt(1:kpts%nkpt),ev(1:ntb,1:kpts%nkpt), mcd(1:3*atoms%ntype*ncored,1:ntb,1:kpts%nkpt), g)

eigen/eigen.F90

@@ -19,7 +19,7 @@ CONTAINS
   !> The matrices generated and diagonalized here are of type m_mat as defined in m_types_mat. 
   !>@author D. Wortmann
   SUBROUTINE eigen(mpi,stars,sphhar,atoms,obsolete,xcpot,&
-       sym,kpts,DIMENSION, vacuum, input, cell, enpara_in,banddos, noco,jij, oneD,hybrid,&
+       sym,kpts,DIMENSION, vacuum, input, cell, enpara_in,enpara,banddos, noco,jij, oneD,hybrid,&
        it,eig_id,results,inden,v,vx)
     USE m_constants, ONLY : pi_const,sfp_const
     USE m_types
@@ -49,7 +49,7 @@ CONTAINS
     TYPE(t_dimension),INTENT(IN) :: DIMENSION
     TYPE(t_oneD),INTENT(IN)      :: oneD
     TYPE(t_hybrid),INTENT(INOUT) :: hybrid
-    TYPE(t_enpara),INTENT(INOUT) :: enpara_in
+    TYPE(t_enpara),INTENT(INOUT) :: enpara_in,enpara
     TYPE(t_obsolete),INTENT(IN)  :: obsolete
     TYPE(t_input),INTENT(IN)     :: input
     TYPE(t_vacuum),INTENT(IN)    :: vacuum
@@ -91,7 +91,6 @@ CONTAINS
     TYPE(t_tlmplm)  :: td
     TYPE(t_usdus)   :: ud
     TYPE(t_lapw)    :: lapw
-    TYPE(t_enpara)  :: enpara
     CLASS(t_Mat),ALLOCATABLE    :: zMat
     CLASS(t_mat),ALLOCATABLE    :: hmat,smat
     TYPE(T_mat)     :: olap

main/fleur.F90

@@ -93,7 +93,7 @@ CONTAINS
     TYPE(t_sliceplot):: sliceplot
     TYPE(t_banddos)  :: banddos
     TYPE(t_obsolete) :: obsolete
-    TYPE(t_enpara)   :: enpara
+    TYPE(t_enpara)   :: enpara,enpara_out
     TYPE(t_xcpot)    :: xcpot
     TYPE(t_results)  :: results
     TYPE(t_jij)      :: jij
@@ -378,7 +378,7 @@ CONTAINS
                                CALL timestart("eigen")
                                vTemp = vTot
                                CALL eigen(mpi,stars,sphhar,atoms,obsolete,xcpot,&
-                                    sym,kpts,DIMENSION,vacuum,input,cell,enpara,banddos,noco,jij,oneD,hybrid,&
+                                    sym,kpts,DIMENSION,vacuum,input,cell,enpara,enpara_out,banddos,noco,jij,oneD,hybrid,&
                                     it,eig_id,results,inDenRot,vTemp,vx)
                                vTot%mmpMat = vTemp%mmpMat
                                eig_idList(pc) = eig_id
@@ -413,7 +413,7 @@ CONTAINS
                                ENDIF
                                ! WRITE(6,fmt='(A)') 'Starting 2nd variation ...'
                                CALL eigenso(eig_id,mpi,DIMENSION,stars,vacuum,atoms,sphhar,&
-                                    obsolete,sym,cell,noco,input,kpts, oneD,vTot,enpara)
+                                    obsolete,sym,cell,noco,input,kpts, oneD,vTot,enpara_out)
                                IF(noco%l_soc.AND.input%gw.EQ.2) THEN
                                   CLOSE(4649)
                                   INQUIRE(1014,opened=l_endit)
@@ -572,7 +572,7 @@ CONTAINS
              CALL timestart("generation of new charge density (total)")
              CALL cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
                          DIMENSION,kpts,atoms,sphhar,stars,sym,obsolete,&
-                         enpara,cell,noco,jij,vTot,results,oneD,coreSpecInput,&
+                         enpara_out,cell,noco,jij,vTot,results,oneD,coreSpecInput,&
                          inDen%iter,inDen,outDen)
 
              IF ( noco%l_soc .AND. (.NOT. noco%l_noco) ) dimension%neigd=dimension%neigd/2