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This commit is contained in:
Marat Valiev 2005-09-06 17:49:37 +00:00
parent 19dea9d062
commit e649b943a4
1 changed files with 14 additions and 8 deletions
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22
src/qmmm/task_qmmm_optimize.F
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@ -2,7 +2,7 @@ c**************************************************
c Main driver for all qmmm optimization tasks *
c**************************************************
function task_qmmm_optimize(rtdb)
c $Id: task_qmmm_optimize.F,v 1.38 2005-09-05 23:27:42 marat Exp $
c $Id: task_qmmm_optimize.F,v 1.39 2005-09-06 17:49:37 marat Exp $
implicit none
#include "errquit.fh"
#include "mafdecls.fh"
@ -86,7 +86,7 @@ c
end
c
function qmmm_mixed_optimization(rtdb)
c $Id: task_qmmm_optimize.F,v 1.38 2005-09-05 23:27:42 marat Exp $
c $Id: task_qmmm_optimize.F,v 1.39 2005-09-06 17:49:37 marat Exp $
implicit none
#include "errquit.fh"
#include "mafdecls.fh"
@ -241,8 +241,14 @@ c -----------------
15 format("@ OPTIMIZATION FINISHED ")
end if
c
c calculate final energy
c ---------------------
c
c removing all the constraints
call qmmm_cons_reset()
call qmmm_bq_data_update_active()
c
call qmmm_set_interface("qm")
call mm_task_sp()
status = qmmm_energy_gradient(rtdb,.false.)
@ -261,7 +267,7 @@ c
end
c
function driver1(rtdb)
c $Id: task_qmmm_optimize.F,v 1.38 2005-09-05 23:27:42 marat Exp $
c $Id: task_qmmm_optimize.F,v 1.39 2005-09-06 17:49:37 marat Exp $
implicit none
#include "errquit.fh"
#include "mafdecls.fh"
@ -340,7 +346,7 @@ c write(*,*) "qmmm_energy",i,k,energy
end
c
subroutine qmmm_optimization_method(method,region)
c $Id: task_qmmm_optimize.F,v 1.38 2005-09-05 23:27:42 marat Exp $
c $Id: task_qmmm_optimize.F,v 1.39 2005-09-06 17:49:37 marat Exp $
implicit none
#include "errquit.fh"
#include "mafdecls.fh"
@ -372,7 +378,7 @@ c
end
c
subroutine qmmm_optimization_maxiter(maxiter,region)
c $Id: task_qmmm_optimize.F,v 1.38 2005-09-05 23:27:42 marat Exp $
c $Id: task_qmmm_optimize.F,v 1.39 2005-09-06 17:49:37 marat Exp $
implicit none
#include "errquit.fh"
#include "mafdecls.fh"
@ -405,7 +411,7 @@ c
end
c
function qmmm_optimizer(rtdb,region,method,maxiter)
c $Id: task_qmmm_optimize.F,v 1.38 2005-09-05 23:27:42 marat Exp $
c $Id: task_qmmm_optimize.F,v 1.39 2005-09-06 17:49:37 marat Exp $
implicit none
#include "errquit.fh"
#include "mafdecls.fh"
@ -524,7 +530,7 @@ c ------------------------------------
end
c
function qmmm_pes(irtdb,optimizer)
c $Id: task_qmmm_optimize.F,v 1.38 2005-09-05 23:27:42 marat Exp $
c $Id: task_qmmm_optimize.F,v 1.39 2005-09-06 17:49:37 marat Exp $
implicit none
#include "errquit.fh"
#include "mafdecls.fh"
@ -645,7 +651,7 @@ c load restart file if it exists
end
c function qmmm_pes(irtdb,optimizer)
cc $Id: task_qmmm_optimize.F,v 1.38 2005-09-05 23:27:42 marat Exp $
cc $Id: task_qmmm_optimize.F,v 1.39 2005-09-06 17:49:37 marat Exp $
c implicit none
c#include "errquit.fh"
c#include "mafdecls.fh"