Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Increase threshold for lowest frequencies #1205

Open
wants to merge 2 commits into
base: main
Choose a base branch
from
Open

Increase threshold for lowest frequencies #1205

Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
153cf7f
Increase threshold for lowest freqs
foxtran Feb 27, 2025
f161950
Update thresholds
foxtran Mar 5, 2025
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
4 changes: 2 additions & 2 deletions src/detrotra.f90
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -43,7 +43,7 @@ subroutine detrotra4(linear,mol,h,eig)

nn = 0
do ii=1, n3
if(eig(ii).gt.0.05) cycle ! only lowest checked
if(eig(ii).gt.10.0_sp) cycle ! only lowest checked

kk=0
do j=1,mol%n
Expand Down Expand Up @@ -104,7 +104,7 @@ subroutine detrotra8(linear,n,xyz,h,eig)
nn = 0
do ii=1, n3

if(eig(ii).gt.0.05) cycle ! check only low-lying modes
if(eig(ii).gt.10.0_wp) cycle ! check only low-lying modes

! distort initial geometry along ii-th mode !
kk=0
Expand Down
Loading