error corrected with wrong declaration of logical

init/unfoldBandKPTS.f90

@@ -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