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Fixed intent of mepos

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- Code cleanup.
This commit is contained in:
Hans Pabst 2025-08-26 13:10:12 +02:00
parent e3076134ed
commit d7e378bd80
2 changed files with 9 additions and 11 deletions
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18
src/qs_neighbor_list_types.F
View file

@ -350,7 +350,7 @@ CONTAINS
FUNCTION neighbor_list_iterate(iterator_set, mepos) RESULT(istat)
TYPE(neighbor_list_iterator_p_type), &
DIMENSION(:), POINTER :: iterator_set
INTEGER, OPTIONAL :: mepos
INTEGER, INTENT(IN), OPTIONAL :: mepos
INTEGER :: istat
INTEGER :: iab, last, me
@ -548,17 +548,19 @@ CONTAINS
ikind, jkind, nkind, ilist, nlist, inode, nnode, iatom, jatom, r, cell)
TYPE(neighbor_list_iterator_p_type), &
DIMENSION(:), POINTER :: iterator_set
INTEGER, OPTIONAL :: mepos, ikind, jkind, nkind, ilist, &
nlist, inode, nnode, iatom, jatom
INTEGER, INTENT(IN), OPTIONAL :: mepos
INTEGER, OPTIONAL :: ikind, jkind, nkind, ilist, nlist, &
inode, nnode, iatom, jatom
REAL(dp), DIMENSION(3), OPTIONAL :: r
INTEGER, DIMENSION(3), OPTIONAL :: cell
INTEGER :: me
TYPE(neighbor_list_iterator_type), POINTER :: iterator
IF (SIZE(iterator_set) .NE. 1 .AND. .NOT. PRESENT(mepos)) &
CPASSERT(ASSOCIATED(iterator_set))
IF ((SIZE(iterator_set) .NE. 1) .AND. (.NOT. PRESENT(mepos))) THEN
CPABORT("Parallel iterator calls must include 'mepos'")
END IF
IF (PRESENT(mepos)) THEN
me = mepos
ELSE
@ -594,7 +596,7 @@ CONTAINS
TYPE(neighbor_list_iterator_p_type), &
DIMENSION(:), POINTER :: iterator_set
TYPE(neighbor_list_task_type), INTENT(OUT) :: task
INTEGER, OPTIONAL :: mepos
INTEGER, INTENT(IN), OPTIONAL :: mepos
IF (PRESENT(mepos)) THEN
CALL get_iterator_info(iterator_set, mepos=mepos, ikind=task%ikind, jkind=task%jkind, &
@ -1041,15 +1043,11 @@ CONTAINS
REAL(dp), DIMENSION(3), INTENT(OUT), OPTIONAL :: r
IF (ASSOCIATED(neighbor_node)) THEN
IF (PRESENT(neighbor)) neighbor = neighbor_node%neighbor
IF (PRESENT(r)) r(:) = neighbor_node%r(:)
IF (PRESENT(cell)) cell(:) = neighbor_node%cell(:)
ELSE
CPABORT("The requested neighbor node is not associated")
END IF
END SUBROUTINE get_neighbor_node

2
src/qs_tensors.F
View file

@ -494,8 +494,8 @@ CONTAINS
iter_stat = neighbor_list_3c_iterate(iterator)
RETURN
END IF
END IF
iter_stat = nl_sub_iterate(iterator%iter_jk, iterator%iter_ij)
IF (iter_stat /= 0) THEN
iterator%iter_level = 0