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Vibrational analysis: reduce width of data field (rework #4922) (#5387)

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HE Zilong 2026-06-12 22:38:25 +08:00 • committed by GitHub
parent 3154efc870
commit bd24f0ace7
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1 changed files with 9 additions and 9 deletions
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18
src/motion/vibrational_analysis.F
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@ -864,31 +864,31 @@ CONTAINS
to = MIN(from + 2, nvib)
WRITE (UNIT=iw, FMT="(T2,'VIB|',13X,3(8X,I5,8X))") &
(icol, icol=from, to)
WRITE (UNIT=iw, FMT="(T2,'VIB|Frequency (cm^-1)',3(1X,ES18.10E3,2X))") &
WRITE (UNIT=iw, FMT="(T2,'VIB|Frequency (cm^-1)',3(1X,ES17.10E2,2X))") &
(freq(icol), icol=from, to)
IF (ASSOCIATED(intensities_d)) THEN
WRITE (UNIT=iw, FMT="(T2,'VIB|IR int (KM/Mole) ',3(1X,ES18.10E3,2X))") &
WRITE (UNIT=iw, FMT="(T2,'VIB|IR int (KM/Mole) ',3(1X,ES17.10E2,2X))") &
(fint*intensities_d(icol)**2, icol=from, to)
END IF
IF (ASSOCIATED(intensities_p)) THEN
WRITE (UNIT=iw, FMT="(T2,'VIB|Raman (A^4/amu) ',3(1X,ES18.10E3,2X))") &
WRITE (UNIT=iw, FMT="(T2,'VIB|Raman (A^4/amu) ',3(1X,ES17.10E2,2X))") &
(pint*intensities_p(icol), icol=from, to)
WRITE (UNIT=iw, FMT="(T2,'VIB|Depol Ratio (P) ',3(1X,ES18.10E3,2X))") &
WRITE (UNIT=iw, FMT="(T2,'VIB|Depol Ratio (P) ',3(1X,ES17.10E2,2X))") &
(depol_p(icol), icol=from, to)
WRITE (UNIT=iw, FMT="(T2,'VIB|Depol Ratio (U) ',3(1X,ES18.10E3,2X))") &
WRITE (UNIT=iw, FMT="(T2,'VIB|Depol Ratio (U) ',3(1X,ES17.10E2,2X))") &
(depol_u(icol), icol=from, to)
END IF
WRITE (UNIT=iw, FMT="(T2,'VIB|Red.Masses (a.u.)',3(1X,ES18.10E3,2X))") &
WRITE (UNIT=iw, FMT="(T2,'VIB|Red.Masses (a.u.)',3(1X,ES17.10E2,2X))") &
(m(icol), icol=from, to)
WRITE (UNIT=iw, FMT="(T2,'VIB|Frc consts (a.u.)',3(1X,ES18.10E3,2X))") &
WRITE (UNIT=iw, FMT="(T2,'VIB|Frc consts (a.u.)',3(1X,ES17.10E2,2X))") &
(k(icol), icol=from, to)
WRITE (UNIT=iw, FMT="(T2,' ATOM',2X,'EL',7X,3(4X,' X ',1X,' Y ',1X,' Z '))")
WRITE (UNIT=iw, FMT="(T2,' ATOM',2X,'EL',10X,3(3X,' X ',1X,' Y ',1X,' Z '))")
DO iatom = 1, natom, 3
katom = iatom/3
IF (MOD(iatom, 3) /= 0) katom = katom + 1
CALL get_atomic_kind(atomic_kind=particles(Mlist(katom))%atomic_kind, &
element_symbol=element_symbol)
WRITE (UNIT=iw, FMT="(T2,I5,2X,A2,7X,3(4X,2(F5.2,1X),F5.2))") &
WRITE (UNIT=iw, FMT="(T2,I5,2X,A2,10X,3(3X,2(F5.2,1X),F5.2))") &
Mlist(katom), element_symbol, &
((D(iatom + j, icol), j=0, 2), icol=from, to)
END DO