comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-29 06:35:39 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 1

bug fix for molden read

Browse source
This commit is contained in:
edoapra 2019-11-27 14:18:11 -08:00
parent 425a47563e
commit 31c8028bb0
No known key found for this signature in database
GPG key ID: 48E12DA1EDE9E1B0
1 changed files with 4 additions and 2 deletions
Download patch file Download diff file Expand all files Collapse all files

6
src/ddscf/scf_get_info.F
View file

@ -112,7 +112,8 @@ c
$ movecs_out = ' '
if (movecs_out.eq.' ') then
if (movecs_in.eq.'atomic' .or. movecs_in.eq.'hcore' .or.
$ movecs_in.eq.'project' .or. movecs_in.eq.'fragment'
$ movecs_in.eq.'project' .or. movecs_in.eq.'fragment'.or.
$ movecs_in.eq.'molden'
$ .or.movecs_in.eq.'rotate') then
call util_file_name('movecs', .false.,.false.,movecs_out)
else
@ -124,7 +125,8 @@ c Resolve names of MO files to full paths defaulting to the
c permanent directory
c
if (movecs_in.eq.'atomic' .or. movecs_in.eq.'hcore' .or.
$ movecs_in.eq.'project' .or. movecs_in.eq.'fragment'
$ movecs_in.eq.'project' .or. movecs_in.eq.'fragment'.or.
$ movecs_in.eq.'molden'
$ .or.movecs_in.eq.'rotate') then
continue
else