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edoapra 2024-11-07 17:45:23 -08:00
parent 329eb1eb26
commit 4f5b27849f
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@ -20,6 +20,7 @@ c $Id$
#include "global.fh"
#include "stdio.fh"
#include "util.fh"
#include "inp.fh"
integer rtdb !< [Input] The RTDB handle
c
c Optimize a geometry using stepper and the generic
@ -78,7 +79,8 @@ c Trust Region OPTimization
logical tropt
external tropt
CJMC
c
integer do_cosmo_vem
c
call ecce_print_module_entry('task optimize')
c
c default optimizer
@ -134,10 +136,17 @@ c
write(6,*)
write(6,*)
endif
c
c
if(.not.rtdb_cget(rtdb,'task:theory',1,theory))
+ call errquit('task_optimize: failed rtdb_cget task:theory',0,
& RTDB_ERR)
& RTDB_ERR)
if (.not.
$ rtdb_get(rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem))
$ do_cosmo_vem = 0
if(do_cosmo_vem.ne.0.and.theory(1:inp_strlen(theory)).eq.'tddft')
+ call errquit('task_optimize: VEM not compatible',0,
& CAPMIS_ERR)
if (theory.eq.'md') then
status=nwmd(rtdb)
else if (theory.eq.'qmmm') then