diff --git a/src/molden_utils.F b/src/molden_utils.F index 2172395d6f..1629c43528 100644 --- a/src/molden_utils.F +++ b/src/molden_utils.F @@ -359,7 +359,7 @@ CONTAINS routineP = moduleN//':'//routineN CHARACTER(LEN=2) :: element_symbol - INTEGER :: handle, i, iw, j, k, l + INTEGER :: handle, i, iw, j, k, l, z INTEGER, ALLOCATABLE, DIMENSION(:) :: my_list CALL timeset(routineN, handle) @@ -385,6 +385,16 @@ CONTAINS END DO END IF WRITE (iw, '(T2,A)') "[Molden Format]" + WRITE (iw, '(T2,A)') "[Atoms] AU" + DO i = 1, SIZE(particles) + CALL get_atomic_kind(atomic_kind=particles(i)%atomic_kind, & + element_symbol=element_symbol) + CALL get_ptable_info(element_symbol, number=z) + + WRITE (iw, '(T2,A2,I8,I8,3X,3(F12.6,3X))') & + element_symbol, i, z, particles(i)%r(:) + + END DO WRITE (iw, '(T2,A)') "[FREQ]" DO i = 1, SIZE(freq, 1) IF ((.NOT. dump_only_positive) .OR. (freq(i) >= 0._dp)) WRITE (iw, '(T5,F12.6)') freq(i)