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

COSMO is initialized/finalized in nwdft.F

Browse source
This commit is contained in:
Daniel Mejia-Rodriguez 2022-10-24 14:34:07 -07:00
parent 8ba2c713df
commit 0b900a237f
1 changed files with 18 additions and 18 deletions
Download patch file Download diff file Expand all files Collapse all files

36
src/nwdft/scf_dft_cg/dft_cg_info.F
View file

@ -311,22 +311,22 @@ c
c
c ----- cosmo initialization ----
c
cosmo_last = .false.
if ( rtdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo_on)) then
if(cosmo_on) then
osome = util_print('information', print_low)
c cosmo_last = .false.
c if ( rtdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo_on)) then
c if(cosmo_on) then
c osome = util_print('information', print_low)
c
call cosmo_initialize(rtdb,geom,basis,osome)
c call cosmo_initialize(rtdb,geom,basis,osome)
c
c Turn cosmo on, we want to run the calculation
c Start with gas_phase run unless told otherwise
c
cosmo_last = .true.
cosmo_on = .true.
if(.not.rtdb_get(rtdb,'cosmo_phase',mt_int,1,cosmo_phase))
> cosmo_phase = 1
endif
endif
c cosmo_last = .true.
c cosmo_on = .true.
c if(.not.rtdb_get(rtdb,'cosmo_phase',mt_int,1,cosmo_phase))
c > cosmo_phase = 1
c endif
c endif
oinitialized = .true.
c
end
@ -379,13 +379,13 @@ c
c
c ----- cosmo cleanup and reset -----
c
if ( rtdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo_on)) then
if(cosmo_on) then
call cosmo_tidy(rtdb)
cosmo_on = .false.
cosmo_phase = 1
endif
endif
c if ( rtdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo_on)) then
c if(cosmo_on) then
c call cosmo_tidy(rtdb)
c cosmo_on = .false.
c cosmo_phase = 1
c endif
c endif
c
c --- ri-scf cleanup ---
c