comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-28 14:15:19 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions

Vibrational analysis: Add Atoms section to molden output

Browse source 
svn-origin-rev: 18297
This commit is contained in:
Holmberg Nico 2018-03-08 09:45:02 +00:00
parent 902532e2cc
commit 7a426e6b56
1 changed files with 11 additions and 1 deletions
Download patch file Download diff file Expand all files Collapse all files

12
src/molden_utils.F
View file

@ -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)