comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-28 14:15:30 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 1

resolve an ambiguity with the solvname_short for water and h2o. both are allowed.

Browse source
This commit is contained in:
Niri Govind 2016-07-23 01:29:15 +00:00
parent 35a6d7a4ce
commit 0c04258f09
1 changed files with 6 additions and 0 deletions
Download patch file Download diff file Expand all files Collapse all files

6
src/solvation/cosmo_input.F
View file

@ -129,6 +129,8 @@ c
do_cosmo = .true.
do_cosmo_model = DO_COSMO_YK
dielec =78.4d+00 ! default water dielectric
solvname_short = 'h2o'
solvname_long = 'water'
cosmo_screen = COSMO_SCREEN_ST
cosmo_sccor = COSMO_SCCOR_LAGRA ! surface charge correction adapted for geometry optimzations
minbem =2
@ -219,6 +221,10 @@ c
else if(inp_compare(.false.,'solvent',field)) then
if(.not. inp_a(solvname_short))
$ call errquit('cosmo_input: solvent',911,INPUT_ERR)
if (solvname_short.eq.'water') then
solvname_short = 'h2o'
solvname_long = 'water'
end if
if (.not.rtdb_cput(rtdb,'cosmo:solvent',1,solvname_short))
$ call errquit('cosmo_input: rtdb put failed',911,RTDB_ERR)
c