aselimov/cacmb
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions

Merge pull request #22 from aselimov/ft--option-orient

Browse source 
Ft  option orient
This commit is contained in:
aselimov 2020-02-04 09:02:08 -05:00 • committed by GitHub
commit 08aa5d46df
No known key found for this signature in database
GPG key ID: 4AEE18F83AFDEB23
7 changed files with 198 additions and 30 deletions
Download patch file Download diff file Expand all files Collapse all files

2
src/opt_group.f90
View file

@ -237,7 +237,7 @@ module opt_group
!here as well to make sure they are in the box
do j = 1, basisnum(lat_ele(ie))*size_ele(ie)**3
call apply_periodic(r_interp(:,j))
call add_atom(type_interp(j), r_interp(:,j))
call add_atom(type_interp(j), sbox_ele(ie), r_interp(:,j))
end do
end do