gnuplot output for unfolding bands added - bandstructure unfolding works for Si without lo's

eigen/eigen.F90

@@ -40,6 +40,8 @@ CONTAINS
     USE m_mpi_bc_potden
 #endif
     USE m_symmetrize_matrix
+    USE m_unfold_band_kpts !used for unfolding bands
+    USE m_types_mpimat
 
     
     IMPLICIT NONE
@@ -91,6 +93,7 @@ CONTAINS
     TYPE(t_lapw)              :: lapw
     CLASS(t_mat), ALLOCATABLE :: zMat
     CLASS(t_mat), ALLOCATABLE :: hmat,smat
+    CLASS(t_mat), ALLOCATABLE :: smat_unfold !used for unfolding bandstructure
 
     ! Variables for HF or hybrid functional calculation
     INTEGER                   ::  comm(kpts%nkpt),irank2(kpts%nkpt),isize2(kpts%nkpt)
@@ -163,6 +166,23 @@ CONTAINS
           !Try to symmetrize matrix
           CALL symmetrize_matrix(mpi,noco,kpts,nk,hmat,smat)
           
+          IF (banddos%unfoldband) THEN
+		select type(smat)
+		type is (t_mat)
+			allocate(t_mat::smat_unfold)
+			select type(smat_unfold)
+		             type is (t_mat)
+			     smat_unfold=smat
+			end select
+		type is (t_mpimat)
+			allocate(t_mpimat::smat_unfold)
+			select type(smat_unfold)
+		             type is (t_mpimat)
+			     smat_unfold=smat
+			end select
+		end select
+          END IF
+
           CALL eigen_diag(hmat,smat,nk,jsp,iter,ne_all,eig,zMat)
           DEALLOCATE(hmat,smat)
 
@@ -187,6 +207,12 @@ CONTAINS
           CALL MPI_BARRIER(mpi%MPI_COMM,ierr)
 #endif
           CALL timestop("EV output")
+
+          IF (banddos%unfoldband) THEN
+               CALL calculate_plot_w_n(banddos,cell,kpts,smat_unfold,zMat,lapw,nk,jsp,eig,results)
+	       DEALLOCATE(smat_unfold)
+          END IF
+
        END DO  k_loop
     END DO ! spin loop ends
 

init/bandstr1.F

@@ -7,12 +7,12 @@
       MODULE m_bandstr1
       use m_juDFT
       USE m_types
+      use m_unfold_band_kpts
 !----------------------------------------------------------------------
 !----------------------------------------------------------------------
       CONTAINS
       SUBROUTINE bandstr1(
-     >                    idsyst,idtype,bmat,kpts,input,l_fillArrays)
-
+     >               idsyst,idtype,bmat,kpts,input,l_fillArrays,banddos)
       IMPLICIT NONE
 
       TYPE(t_input),INTENT(IN) :: input
@@ -21,6 +21,7 @@
       INTEGER, INTENT (IN)  :: idsyst,idtype
       REAL,    INTENT (IN)  :: bmat(3,3)
       LOGICAL, INTENT (IN)  :: l_fillArrays
+      TYPE(t_banddos),INTENT(IN)  :: banddos
 
       REAL, POINTER             :: syp(:,:) 
       CHARACTER(len=1), POINTER :: ssy(:)
@@ -110,9 +111,13 @@
          CLOSE (41)
       END IF
 
-      CALL write_gnu(
+      IF (banddos%unfoldband) THEN
+          CALL write_gnu_sc(
+     >               nosyp,d,ssy,input)  
+      ELSE
+          CALL write_gnu(
      >               nosyp,d,ssy,input)
-
+      END IF
       DEALLOCATE ( rsyp,syp,del,nk,ssy,d,bkTemp )
 
       END SUBROUTINE bandstr1

init/julia.f90

@@ -154,7 +154,7 @@
 !-------------------- Want to make a Bandstructure ? --------
 !
       IF (banddos%ndir == -4) THEN
-         CALL bandstr1(idsyst,idtype,cell%bmat,kpts,input,l_fillArrays)
+         CALL bandstr1(idsyst,idtype,cell%bmat,kpts,input,l_fillArrays,banddos)
          RETURN
       ENDIF
 !

init/kpoints.f90

@@ -64,10 +64,12 @@ contains
        END IF
 
     !Rescale weights and kpoints
-    kpts%wtkpt(:) = kpts%wtkpt(:) / sum(kpts%wtkpt)
-    kpts%bk(:,:) = kpts%bk(:,:) / kpts%posScale
-    kpts%posScale = 1.0
-    IF (kpts%nkpt3(3).EQ.0) kpts%nkpt3(3) = 1
+    IF (.not.banddos%unfoldband) THEN
+    	kpts%wtkpt(:) = kpts%wtkpt(:) / sum(kpts%wtkpt)
+    END IF
+   	 kpts%bk(:,:) = kpts%bk(:,:) / kpts%posScale
+   	 kpts%posScale = 1.0
+    	IF (kpts%nkpt3(3).EQ.0) kpts%nkpt3(3) = 1
   END IF
 
 end subroutine kpoints

types/types_kpts.f90

@@ -29,6 +29,7 @@ MODULE m_types_kpts
      REAL   ,ALLOCATABLE           :: specialPoints(:,:)
      INTEGER,ALLOCATABLE           :: ntetra(:,:)
      REAL   ,ALLOCATABLE           :: voltet(:)
+     REAL   ,ALLOCATABLE           :: sc_list(:,:) !list for all information about folding of bandstructure (need for unfoldBandKPTS)((k(x,y,z),K(x,y,z),m(g1,g2,g3)),(nkpt))
   ENDTYPE t_kpts