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BelizSertcan 2025-09-10 00:12:00 +02:00 • committed by Hans Pabst
parent 76faf341a9
commit fde9df4dde
1 changed files with 3 additions and 3 deletions
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6
src/motion/vibrational_analysis.F
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@ -71,8 +71,8 @@ MODULE vibrational_analysis
USE particle_methods, ONLY: write_particle_matrix
USE particle_types, ONLY: particle_type
USE physcon, ONLY: &
a_bohr, angstrom, bohr, boltzmann, debye, e_mass, h_bar, hertz, kelvin, kjmol, massunit, &
n_avogadro, pascal, vibfac, wavenumbers, c_light, joule
a_bohr, angstrom, bohr, boltzmann, c_light, debye, e_mass, h_bar, hertz, joule, kelvin, &
kjmol, massunit, n_avogadro, pascal, vibfac, wavenumbers
USE replica_methods, ONLY: rep_env_calc_e_f,&
rep_env_create
USE replica_types, ONLY: rep_env_release,&
@ -881,7 +881,7 @@ CONTAINS
WRITE (UNIT=iw, FMT="(T2,'VIB|Red.Masses (a.u.)',3(1X,F12.6,8X))") &
(m(icol), icol=from, to)
WRITE (UNIT=iw, FMT="(T2,'VIB|Frc consts (a.u.)',3(1X,F12.6,8X))") &
(k(icol), icol=from, to)
(k(icol), icol=from, to)
WRITE (UNIT=iw, FMT="(T2,' ATOM',2X,'EL',7X,3(4X,' X ',1X,' Y ',1X,' Z '))")
DO iatom = 1, natom, 3
katom = iatom/3