Commit a20c4793 authored by S.Rost's avatar S.Rost

unfolded bandstructur debug output deleted

parent 2cc2779b
......@@ -238,27 +238,8 @@ CONTAINS
#ifdef CPP_MPI
IF (banddos%unfoldband) THEN
write(1230+mpi%irank,*) SHAPE(results%unfolding_weights)
write(1230+mpi%irank,*) SHAPE(unfoldingBuffer)
DO jsp_m = 1, SIZE(unfoldingBuffer,3)
DO i_kpt_m = 1, SIZE(unfoldingBuffer,2)
DO i_m = 1, SIZE(unfoldingBuffer,1)
write(1230+mpi%irank,'(2f15.8)') unfoldingBuffer(i_m, i_kpt_m,jsp_m)
END DO
END DO
END DO
write(*,*) SHAPE(results%unfolding_weights)
! FLUSH(1230+mpi%irank)
results%unfolding_weights = CMPLX(0.0,0.0)
CALL MPI_ALLREDUCE(unfoldingBuffer,results%unfolding_weights,SIZE(results%unfolding_weights,1)*SIZE(results%unfolding_weights,2)*SIZE(results%unfolding_weights,3),CPP_MPI_COMPLEX,MPI_SUM,mpi%mpi_comm,ierr)
write(1240+mpi%irank,*) SHAPE(results%unfolding_weights)
DO jsp_m = 1, SIZE(results%unfolding_weights,3)
DO i_kpt_m = 1, SIZE(results%unfolding_weights,2)
DO i_m = 1, SIZE(results%unfolding_weights,1)
write(1240+mpi%irank,'(2f15.8)') results%unfolding_weights(i_m, i_kpt_m,jsp_m)
END DO
END DO
END DO
END IF
CALL MPI_ALLREDUCE(neigBuffer,results%neig,kpts%nkpt*input%jspins,MPI_INTEGER,MPI_SUM,mpi%sub_comm,ierr)
CALL MPI_BARRIER(mpi%MPI_COMM,ierr)
......
......@@ -47,26 +47,26 @@ CONTAINS
CALL build_primitive_cell(banddos,p_cell,cell)
p_kpts=kpts
write(1088,*) 'banddos%unfoldband: ', banddos%unfoldband
write(1088,*) 'brav. matrix: '
write(1088,'(f15.8,f15.8,f15.8)') cell%amat(1,1), cell%amat(1,2), cell%amat(1,3)
write(1088,'(f15.8,f15.8,f15.8)') cell%amat(2,1), cell%amat(2,2), cell%amat(2,3)
write(1088,'(f15.8,f15.8,f15.8)') cell%amat(3,1), cell%amat(3,2), cell%amat(3,3)
write(1088,*) 'brav. rez. matrix: '
write(1088,'(f15.8,f15.8,f15.8)') cell%bmat(1,1), cell%bmat(1,2), cell%bmat(1,3)
write(1088,'(f15.8,f15.8,f15.8)') cell%bmat(2,1), cell%bmat(2,2), cell%bmat(2,3)
write(1088,'(f15.8,f15.8,f15.8)') cell%bmat(3,1), cell%bmat(3,2), cell%bmat(3,3)
write(1088,*) ' primitive brav. matrix: '
write(1088,'(f15.8,f15.8,f15.8)') p_cell%amat(1,1), p_cell%amat(1,2), p_cell%amat(1,3)
write(1088,'(f15.8,f15.8,f15.8)') p_cell%amat(2,1), p_cell%amat(2,2), p_cell%amat(2,3)
write(1088,'(f15.8,f15.8,f15.8)') p_cell%amat(3,1), p_cell%amat(3,2), p_cell%amat(3,3)
write(1088,*) 'primitive brav. rez. matrix: '
write(89,'(3f15.8)') p_cell%bmat
write(1088,'(f15.8,f15.8,f15.8)') p_cell%bmat(1,1), p_cell%bmat(1,2), p_cell%bmat(1,3)
write(1088,'(f15.8,f15.8,f15.8)') p_cell%bmat(2,1), p_cell%bmat(2,2), p_cell%bmat(2,3)
write(1088,'(f15.8,f15.8,f15.8)') p_cell%bmat(3,1), p_cell%bmat(3,2), p_cell%bmat(3,3)
write(1088,'(a,i7,a,i7)') 'kpts%nkpt',kpts%nkpt,' p_kpts%nkpt',p_kpts%nkpt
write(1088,*) kpts%specialPoints
!write(1088,*) 'banddos%unfoldband: ', banddos%unfoldband
!write(1088,*) 'brav. matrix: '
!write(1088,'(f15.8,f15.8,f15.8)') cell%amat(1,1), cell%amat(1,2), cell%amat(1,3)
!write(1088,'(f15.8,f15.8,f15.8)') cell%amat(2,1), cell%amat(2,2), cell%amat(2,3)
!write(1088,'(f15.8,f15.8,f15.8)') cell%amat(3,1), cell%amat(3,2), cell%amat(3,3)
!write(1088,*) 'brav. rez. matrix: '
!write(1088,'(f15.8,f15.8,f15.8)') cell%bmat(1,1), cell%bmat(1,2), cell%bmat(1,3)
!write(1088,'(f15.8,f15.8,f15.8)') cell%bmat(2,1), cell%bmat(2,2), cell%bmat(2,3)
!write(1088,'(f15.8,f15.8,f15.8)') cell%bmat(3,1), cell%bmat(3,2), cell%bmat(3,3)
!write(1088,*) ' primitive brav. matrix: '
!write(1088,'(f15.8,f15.8,f15.8)') p_cell%amat(1,1), p_cell%amat(1,2), p_cell%amat(1,3)
!write(1088,'(f15.8,f15.8,f15.8)') p_cell%amat(2,1), p_cell%amat(2,2), p_cell%amat(2,3)
!write(1088,'(f15.8,f15.8,f15.8)') p_cell%amat(3,1), p_cell%amat(3,2), p_cell%amat(3,3)
!write(1088,*) 'primitive brav. rez. matrix: '
!write(89,'(3f15.8)') p_cell%bmat
!write(1088,'(f15.8,f15.8,f15.8)') p_cell%bmat(1,1), p_cell%bmat(1,2), p_cell%bmat(1,3)
!write(1088,'(f15.8,f15.8,f15.8)') p_cell%bmat(2,1), p_cell%bmat(2,2), p_cell%bmat(2,3)
!write(1088,'(f15.8,f15.8,f15.8)') p_cell%bmat(3,1), p_cell%bmat(3,2), p_cell%bmat(3,3)
!write(1088,'(a,i7,a,i7)') 'kpts%nkpt',kpts%nkpt,' p_kpts%nkpt',p_kpts%nkpt
!write(1088,*) kpts%specialPoints
END SUBROUTINE unfold_band_kpts
SUBROUTINE find_supercell_kpts(banddos,p_cell,cell,p_kpts,kpts)
......@@ -98,8 +98,8 @@ CONTAINS
eps_r = 0.000000001
CALL inv3(cell%bmat,rez_inv_to_internal,rez_inv_det)
write(1088,*) p_kpts%specialPoints
write(333,'(3f15.8)')p_kpts%bk
!write(1088,*) p_kpts%specialPoints
!write(333,'(3f15.8)')p_kpts%bk
kpt_dist=0
DO i= 1,size(list,2)
! pc_kpoint_c(1)=p_kpts%bk(1,i)*p_cell%bmat(1,1)+p_kpts%bk(2,i)*p_cell%bmat(1,2)+p_kpts%bk(3,i)*p_cell%bmat(1,3)
......@@ -170,11 +170,11 @@ CONTAINS
END IF
list(10,i)=kpt_dist
END DO
write(91,'(3f15.8)') kpts%bk
write(92,*) kpts%wtkpt
!write(91,'(3f15.8)') kpts%bk
!write(92,*) kpts%wtkpt
ALLOCATE (kpts%sc_list(13,p_kpts%nkpt))
kpts%sc_list=list
write(90,'(10f15.8)') kpts%sc_list
!write(90,'(10f15.8)') kpts%sc_list
END SUBROUTINE find_supercell_kpts
SUBROUTINE calculate_plot_w_n(banddos,cell,kpts,smat_unfold,zMat,lapw,i_kpt,jsp,eig,results,input,atoms,unfoldingBuffer,mpi)
......@@ -220,9 +220,12 @@ CONTAINS
END IF
END DO
END DO
IF (i_kpt==1) THEN
IF (jsp==1) OPEN (679,file='bands_sc_old.1',status='unknown') !This is kind of my birthday 6 july 1992 (S.R.)
IF (jsp==2) OPEN (680,file='bands_sc_old.2',status='unknown')
! write_to_file=.true.
IF (write_to_file) THEN
IF (i_kpt==1) THEN
IF (jsp==1) OPEN (679,file='bands_sc_old.1',status='unknown') !This is kind of my birthday 6 july 1992 (S.R.)
IF (jsp==2) OPEN (680,file='bands_sc_old.2',status='unknown')
END IF
END IF
! write(*,*) 'real zmat size dim 1:', size(zMat%data_r,1), 'dim2:', size(zMat%data_r,2)
......@@ -343,7 +346,7 @@ CONTAINS
! END DO
END IF
END DO
write(1250+mpi%irank,'(4f15.8)') w_n_c(i),w_n_c_sum(i)
! write(1250+mpi%irank,'(4f15.8)') w_n_c(i),w_n_c_sum(i)
!------------------LO's------------------------
na=0
DO n_i=1,atoms%ntype
......@@ -383,7 +386,6 @@ CONTAINS
!--------------------------LO's finished----------------
END IF
! IF (method_rubel) THEN
write_to_file=.true.
IF (write_to_file) THEN
IF (zmat%l_real) THEN
IF (w_n(i)/w_n_sum(i)<0) w_n(i)=0 ! delete negative entries
......@@ -419,9 +421,9 @@ CONTAINS
! END IF
END DO
IF (i_kpt==kpts%nkpt) THEN
IF (jsp==1) CLOSE (679)
IF (write_to_file .AND. jsp==1) CLOSE (679)
IF (jsp==input%jspins) THEN
IF (jsp==2) CLOSE (680)
IF (write_to_file .AND. jsp==2) CLOSE (680)
!kpts%bk(:,:)=kpts%sc_list(11:13,:)
write(*,*) 'Unfolded Bandstructure calculated succesfully, calledby=calculate_plot_w_n'
!CALL juDFT_error('Unfolded Bandstructure created succesfully - use band_sc.gnu to plot', calledby='calculate_plot_w_n')
......@@ -442,7 +444,7 @@ SUBROUTINE write_band_sc(kpts,results,eFermiPrev)
INTEGER :: i,i_kpt,jsp
OPEN (679,file='bands_sc.1',status='unknown') !This is kind of my birthday 6 july 1992 (S.R.)
OPEN (680,file='bands_sc.2',status='unknown')
IF (SIZE(results%unfolding_weights,3)==2) OPEN (680,file='bands_sc.2',status='unknown')
DO jsp=1,SIZE(results%unfolding_weights,3)
DO i_kpt=1,SIZE(results%unfolding_weights,2)
DO i=1,results%neig(i_kpt,jsp)
......@@ -452,7 +454,7 @@ SUBROUTINE write_band_sc(kpts,results,eFermiPrev)
END DO
END DO
CLOSE (679)
CLOSE (680)
IF (SIZE(results%unfolding_weights,3)==2) CLOSE (680)
write(*,*) 'Unfolded Bandstructure written succesfully - use band_sc.gnu to plot, calledby=write_band_sc',eFermiPrev
END SUBROUTINE
......
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