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

Jump to bottom

fix gfnff restart #992

Merged
merged 3 commits into from
Mar 14, 2024
Merged

fix gfnff restart #992

Changes from all commits
Commits
Show all changes
3 commits
Select commit Hold shift + click to select a range
f73ba08
Add dependecies in meson build
Thomas3R Mar 13, 2024
1045447
fix gfnff restart
Thomas3R Mar 14, 2024
ced2985
Merge branch 'main' of https://github.com/Thomas3R/xtb into main
Thomas3R Mar 14, 2024
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
2 changes: 1 addition & 1 deletion src/restart.f90
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -129,6 +129,7 @@ subroutine read_restart_gff(env,fname,n,version,success,verbose,topo,neigh)
call gfnff_param_alloc(topo,neigh, n)
if (.not.allocated(topo%ispinsyst)) allocate( topo%ispinsyst(n,topo%maxsystem), source = 0 )
if (.not.allocated(topo%nspinsyst)) allocate( topo%nspinsyst(topo%maxsystem), source = 0 )
if (.not.allocated(neigh%nr_hb)) allocate(neigh%nr_hb(neigh%nbond))
read(ich) neigh%blist
read(ich) topo%alist
read(ich) topo%tlist
Expand All @@ -151,7 +152,6 @@ subroutine read_restart_gff(env,fname,n,version,success,verbose,topo,neigh)
if (.not.allocated(neigh%vbond)) allocate (neigh%vbond(3,neigh%nbond))
if (.not.allocated(neigh%nb)) allocate (neigh%nb(neigh%numnb,n,neigh%numctr))
if (.not.allocated(neigh%blist)) allocate (neigh%blist(3,neigh%nbond))
if (.not.allocated(neigh%nr_hb)) allocate(neigh%nr_hb(neigh%nbond))
if (.not.allocated(neigh%vbond)) allocate(neigh%vbond(3,neigh%nbond))
if (.not.allocated(neigh%bpair)) allocate(neigh%bpair(n,n,neigh%numctr))
if (.not.allocated(neigh%iTrSum)) allocate(neigh%iTrSum(neigh%iTrDim*(neigh%iTrDim+1)/2))
Expand Down
Loading