Commit f372a0af authored by S.Rost's avatar S.Rost

error corrected with wrong declaration of logical

parent 4690d634
......@@ -75,37 +75,38 @@ CONTAINS
list(1,i)=pc_kpoint_c(1)
list(2,i)=pc_kpoint_c(2)
list(3,i)=pc_kpoint_c(3)
representation_found='F'
DO m1= -banddos%s_cell_x,banddos%s_cell_x
representation_found=.false.
m_loop: DO m1= -banddos%s_cell_x,banddos%s_cell_x
DO m2= -banddos%s_cell_y,banddos%s_cell_y
DO m3= -banddos%s_cell_z,banddos%s_cell_z
pc_kpoint_c(1)=list(1,i)-m1*cell%bmat(1,1)-m2*cell%bmat(1,2)-m3*cell%bmat(1,3)
pc_kpoint_c(2)=list(2,i)-m1*cell%bmat(2,1)-m2*cell%bmat(2,2)-m3*cell%bmat(2,3)
pc_kpoint_c(3)=list(3,i)-m1*cell%bmat(3,1)-m2*cell%bmat(3,2)-m3*cell%bmat(3,3)
IF ((dot_product(pc_kpoint_c(:), cell%bmat(:,1)) >= 0).AND.(dot_product(pc_kpoint_c(:), cell%bmat(:,1)) <= 1) &
& .AND. (dot_product(pc_kpoint_c(:), cell%bmat(:,2)) >= 0).AND.(dot_product(pc_kpoint_c(:), cell%bmat(:,2)) <= 1) &
& .AND. (dot_product(pc_kpoint_c(:), cell%bmat(:,3)) >= 0).AND.(dot_product(pc_kpoint_c(:), cell%bmat(:,3)) <= 1)) THEN
IF ((dot_product(pc_kpoint_c(:), cell%bmat(:,1)) >= 0).AND.(dot_product(pc_kpoint_c(:), cell%bmat(:,1)) < dot_product(cell%bmat(:,1), cell%bmat(:,1))) &
& .AND. (dot_product(pc_kpoint_c(:), cell%bmat(:,2)) >= 0).AND.(dot_product(pc_kpoint_c(:), cell%bmat(:,2)) < dot_product(cell%bmat(:,2), cell%bmat(:,2))) &
& .AND. (dot_product(pc_kpoint_c(:), cell%bmat(:,3)) >= 0).AND.(dot_product(pc_kpoint_c(:), cell%bmat(:,3)) < dot_product(cell%bmat(:,3), cell%bmat(:,3)))) THEN
list(4,i)=pc_kpoint_c(1)
list(5,i)=pc_kpoint_c(2)
list(6,i)=pc_kpoint_c(3)
list(7,i)=-m1
list(8,i)=-m2
list(9,i)=-m3
representation_found='T'
write(*,'(a,f15.8,f15.8,f15.8,6l,3i)') 'representation found for the following kpoint:',list(1,i),list(2,i),list(3,i),(dot_product(pc_kpoint_c(:),&
& cell%bmat(:,1)) >= 0),(dot_product(pc_kpoint_c(:), cell%bmat(:,1)) <= dot_product(cell%bmat(:,1), cell%bmat(:,1)) ) &
& , (dot_product(pc_kpoint_c(:), cell%bmat(:,2)) >= 0),(dot_product(pc_kpoint_c(:), cell%bmat(:,2)) <= dot_product(cell%bmat(:,2), cell%bmat(:,2))) &
& ,(dot_product(pc_kpoint_c(:), cell%bmat(:,3)) >= 0),(dot_product(pc_kpoint_c(:), cell%bmat(:,3)) <= dot_product(cell%bmat(:,3), cell%bmat(:,3))),-m1,-m2,-m3
representation_found=.true.
END IF
IF (representation_found) EXIT
IF (representation_found) EXIT m_loop
END DO
IF (representation_found) EXIT
END DO
IF (representation_found) EXIT
END DO
IF (representation_found=='F') THEN
END DO m_loop
IF (.not.representation_found) THEN
write(*,'(a,f15.8,f15.8,f15.8)') 'No representation found for the following kpoint:',list(1,i),list(2,i),list(3,i)
END IF
END IF
END DO
write(90,'(9f15.8)') list
CALL juDFT_error('Not yet implemented', calledby='find_supercell_kpts')
END SUBROUTINE find_supercell_kpts
END MODULE m_unfold_band_kpts
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