fixes to unfolding output for banddos.hdf and fixes to writeBasis

io/writeBasis.F90

@@ -8,7 +8,7 @@ MODULE m_writeBasis
 
 CONTAINS
 
-SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,mpi,DIMENSION,results,eig_id,oneD)
+SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,mpi,DIMENSION,results,eig_id,oneD,sphhar,stars,vacuum)
 
    USE m_types
    USE m_juDFT
@@ -17,7 +17,7 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,mpi,DIMENSION,r
    USE m_hdf_tools
 #endif   
     USE m_genmtbasis
-!   USE m_cdn_io
+   USE m_pot_io
    USE m_abcof
    USE m_eig66_io, ONLY : read_eig
 
@@ -26,8 +26,10 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,mpi,DIMENSION,r
       TYPE(t_dimension),INTENT(IN) :: DIMENSION
       TYPE(t_enpara),INTENT(IN)    :: enpara
 !      TYPE(t_banddos),INTENT(IN)   :: banddos
-!      TYPE(t_sphhar),INTENT(IN)    :: sphhar
-!      TYPE(t_stars),INTENT(IN)     :: stars
+
+      TYPE(t_sphhar),INTENT(IN)    :: sphhar
+      TYPE(t_stars),INTENT(IN)     :: stars
+      TYPE(t_vacuum),INTENT(IN)    :: vacuum
 
       TYPE(t_input),INTENT(IN)     :: input
       TYPE(t_noco),INTENT(IN)      :: noco
@@ -313,7 +315,7 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,mpi,DIMENSION,r
        DO nk = 1,kpts%nkpt
             CALL lapw%init(input,noco,kpts,atoms,sym,nk,cell,l_zref)
             !write(kpt_name , '(2a,i0)') TRIM(ADJUSTL(jsp_name)),'/kpt_',nk
-            write(kpt_name , '(2a,f12.10,a,f12.10,a,f12.10)') TRIM(ADJUSTL(jsp_name)),'/',kpts%bk(1,nk),',',kpts%bk(2,nk),',',kpts%bk(3,nk)
+            write(kpt_name , '(2a,f12.10,a,f12.10,a,f12.10)') TRIM(ADJUSTL(jsp_name)),'/kpt_',kpts%bk(1,nk),',',kpts%bk(2,nk),',',kpts%bk(3,nk)
 	    CALL h5gcreate_f(fileID, TRIM(ADJUSTL(kpt_name)), kptGroupID, hdfError)
 !--------------------enter output gvec etc here--------------------
 !lapw%gvec(3,nv,input%jspins)
@@ -445,8 +447,8 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,mpi,DIMENSION,r
 !      DO nk = mpi%n_start,kpts%nkpt,mpi%n_stride
        DO nk = 1,kpts%nkpt
             CALL lapw%init(input,noco,kpts,atoms,sym,nk,cell,l_zref)
-            write(kpt_name , '(2a,i0)') TRIM(ADJUSTL(jsp_name)),'/kpt_',nk
-	    !write(kpt_name , '(2a,f12.10,a,f12.10,a,f12.10)') TRIM(ADJUSTL(jsp_name)),'_',kpts%bk(1,nk),',',kpts%bk(2,nk),',',kpts%bk(3,nk)
+            !write(kpt_name , '(2a,i0)') TRIM(ADJUSTL(jsp_name)),'/kpt_',nk
+            write(kpt_name , '(2a,f12.10,a,f12.10,a,f12.10)') TRIM(ADJUSTL(jsp_name)),'/kpt_',kpts%bk(1,nk),',',kpts%bk(2,nk),',',kpts%bk(3,nk)
             CALL h5gcreate_f(fileID, TRIM(ADJUSTL(kpt_name)), kptGroupID, hdfError)
 !--------------------abcoff, zmat, eig output here-------------------
 !,results%neig(nk,jsp),results%eig(:,nk,jsp)
@@ -488,6 +490,7 @@ write(*,*)numbands,ndbands
 		CALL io_write_real1(eigSetID,(/1/),dimsInt(:1),results%eig(:numbands,nk,jsp))
 		CALL h5dclose_f(eigSetID, hdfError)
    
+    CALL io_write_attint0(kptGroupID,'numbands',numbands)            
 		IF (zMat%l_real) THEN
 		      dims(:2)=(/nbasfcn,numbands/)
 		      dimsInt=dims
@@ -612,6 +615,11 @@ write(*,*)numbands,ndbands
        CALL h5gclose_f(jspGroupID, hdfError)
    END DO
    CALL h5fclose_f(fileID, hdfError)  
+!-------------------------write potential--------------------
+
+   CALL writePotential(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,1,vTot%iter,vTot%mt,vTot%pw,vTot%vacz,vTot%vacxy)
+   CALL writePotential(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,2,vTot%iter,vTot%mt,vTot%pw,vTot%vacz,vTot%vacxy)
+   CALL writePotential(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,3,vTot%iter,vTot%mt,vTot%pw,vTot%vacz,vTot%vacxy)
 
 
 

kpoints/unfoldBandKPTS.f90

@@ -173,6 +173,7 @@ CONTAINS
     !write(91,'(3f15.8)') kpts%bk
     !write(92,*) kpts%wtkpt
     ALLOCATE (kpts%sc_list(13,p_kpts%nkpt))
+    kpts%specialPointIndices(:) = p_kpts%specialPointIndices(:)
     kpts%sc_list=list
     !write(90,'(10f15.8)') kpts%sc_list
   END SUBROUTINE find_supercell_kpts

main/fleur.F90

@@ -401,7 +401,7 @@ CONTAINS
        CALL forcetheo%postprocess()
 
        IF ((input%gw.GT.0).AND.(mpi%irank.EQ.0)) THEN
-          CALL writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,mpi,DIMENSION,results,eig_id,oneD)
+          CALL writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,mpi,DIMENSION,results,eig_id,oneD,sphhar,stars,vacuum)
        END IF
 
        CALL enpara%mix(mpi,atoms,vacuum,input,vTot%mt(:,0,:,:),vtot%vacz)