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stop for VEM optimization https://github.com/nwchemgit/nwchem/issues/1030
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1 changed files with 12 additions and 3 deletions
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@ -20,6 +20,7 @@ c $Id$
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#include "global.fh"
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#include "stdio.fh"
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#include "util.fh"
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#include "inp.fh"
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integer rtdb !< [Input] The RTDB handle
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c
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c Optimize a geometry using stepper and the generic
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@ -78,7 +79,8 @@ c Trust Region OPTimization
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logical tropt
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external tropt
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CJMC
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c
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integer do_cosmo_vem
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c
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call ecce_print_module_entry('task optimize')
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c
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c default optimizer
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@ -134,10 +136,17 @@ c
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write(6,*)
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write(6,*)
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endif
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c
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c
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if(.not.rtdb_cget(rtdb,'task:theory',1,theory))
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+ call errquit('task_optimize: failed rtdb_cget task:theory',0,
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& RTDB_ERR)
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& RTDB_ERR)
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if (.not.
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$ rtdb_get(rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem))
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$ do_cosmo_vem = 0
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if(do_cosmo_vem.ne.0.and.theory(1:inp_strlen(theory)).eq.'tddft')
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+ call errquit('task_optimize: VEM not compatible',0,
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& CAPMIS_ERR)
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if (theory.eq.'md') then
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status=nwmd(rtdb)
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else if (theory.eq.'qmmm') then
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