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

Fix multiple open of xtbscreen.xyz in local.f90 (xtb/iff test) #1167

Merged
merged 1 commit into from
Feb 4, 2025
Merged

Fix multiple open of xtbscreen.xyz in local.f90 (xtb/iff test) #1167

Changes from all commits
Commits
Show all changes
1 commit
Select commit
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
8 changes: 3 additions & 5 deletions src/local.f90
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -494,14 +494,12 @@ subroutine local(nat,at,nbf,nao,ihomo,xyz,z,focc,s,p,cmo,eig,q,etot,gbsa,basis,r
enddo
enddo
new=k

if(set%pr_local) then
call close_file(iscreen)
end if
deallocate(wbo)


endif

if(set%pr_local) call close_file(iscreen)

!ccccccccccccccccccccccccccccccccccccccccccccccccccccccc

!> If the normal xtb mode is used with --lmo, set%pr_local is true and
Expand Down
Loading