comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-28 06:05:29 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions

mode_selective

Browse source
This commit is contained in:
Frederick Stein 2026-07-17 14:55:26 +02:00
parent 8eb5d6bd8b
commit 3d6fa2f258
1 changed files with 2 additions and 2 deletions
Download patch file Download diff file Expand all files Collapse all files

4
src/mode_selective.F
View file

@ -478,7 +478,7 @@ CONTAINS
! should use the cp_fm_read_unformatted...
DO i = 1, ncoord
READ (UNIT=hesunit, IOSTAT=stat) ms_vib%hes_bfgs(:, i)
READ (UNIT=hesunit) ms_vib%hes_bfgs(:, i)
END DO
CALL close_file(hesunit)
IF (output_unit > 0) THEN
@ -599,7 +599,7 @@ CONTAINS
IF (ionode) THEN
statint = 0
READ (UNIT=hesunit) ms_vib%b_mat
READ (UNIT=hesunit, IOSTAT=stat) ms_vib%s_mat
READ (UNIT=hesunit) ms_vib%s_mat
IF (calc_intens) READ (UNIT=hesunit, IOSTAT=statint) ms_vib%dip_deriv(:, 1:ms_vib%mat_size)
IF (statint /= 0 .AND. output_unit > 0) WRITE (output_unit, FMT="(/,T2,A)") "** Error while reading MS_RESTART,", &
"intensities are requested but not present in restart file **"