nexus: update default coord input for gamess

git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7005 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Jaron Krogel 2016-06-29 15:47:01 +00:00
parent 6976335914
commit 04aa77cad2
1 changed files with 3 additions and 1 deletions

View File

@ -1118,7 +1118,9 @@ def generate_any_gamess_input(**kwargs):
bss = nexus_noncore.basissets.bases_by_atom(*pskw.bases)
else:
bss = obj()
gi.contrl.coord = 'cart'
if 'coord' not in gi.contrl:
gi.contrl.coord = 'unique'
#end if
#end if
for i in range(len(elem)):
a = elem[i]