mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-29 06:35:39 -04:00
print control for ecce movectors for geometry opt
This commit is contained in:
parent
c2d549d6e9
commit
d20bf4cb2a
2 changed files with 17 additions and 3 deletions
|
|
@ -1,5 +1,5 @@
|
|||
logical function drv_opt(rtdb)
|
||||
C$Id: opt_drv.F,v 1.50 1998-07-27 04:08:34 d3e129 Exp $
|
||||
C$Id: opt_drv.F,v 1.51 1998-08-01 02:14:16 d3g681 Exp $
|
||||
implicit none
|
||||
#include "mafdecls.fh"
|
||||
#include "rtdb.fh"
|
||||
|
|
@ -40,6 +40,7 @@ c
|
|||
call ecce_print_module_exit('driver', 'failed')
|
||||
endif
|
||||
c
|
||||
call movecs_ecce_print_on() ! Restore MO printing
|
||||
if (util_print('brdcst', print_never)) call setdbg(0)
|
||||
call util_print_pop
|
||||
c
|
||||
|
|
@ -902,6 +903,10 @@ c
|
|||
else
|
||||
call errquit('optimize: energy failed', 0)
|
||||
endif
|
||||
c
|
||||
c Disable printing to ecce of movecs after first point
|
||||
c
|
||||
call movecs_ecce_print_off()
|
||||
c
|
||||
return
|
||||
9999 format(1h1,' nserch',i3,//,' point',I3)
|
||||
|
|
@ -949,6 +954,7 @@ c
|
|||
else
|
||||
call errquit('optimize: gradient failed', 0)
|
||||
endif
|
||||
call movecs_ecce_print_off() ! Disable MO printing after first time
|
||||
c
|
||||
return
|
||||
9999 format(' in opt_gradient, eg = ')
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
integer function stpr_walk(rtdb)
|
||||
c $Id: stpr_walk.F,v 1.33 1998-04-21 06:57:32 mdupuis Exp $
|
||||
c $Id: stpr_walk.F,v 1.34 1998-08-01 02:14:07 d3g681 Exp $
|
||||
implicit none
|
||||
c
|
||||
#include "mafdecls.fh"
|
||||
|
|
@ -351,6 +351,12 @@ c
|
|||
endif
|
||||
endif
|
||||
value_stpr_walk = stpr_walk(rtdb)
|
||||
c
|
||||
c Disable printing of movecs to ecce after the first step
|
||||
c ... reenable at the end
|
||||
c
|
||||
call movecs_ecce_print_off()
|
||||
c
|
||||
if (value_stpr_walk .eq. 0) then
|
||||
if (util_test_time_remaining(rtdb,grad_time)) then
|
||||
goto 00010
|
||||
|
|
@ -365,5 +371,7 @@ c
|
|||
else if (value_stpr_walk.eq.1) then
|
||||
stpr_walk_task = .true.
|
||||
endif
|
||||
*
|
||||
c
|
||||
call movecs_ecce_print_on()
|
||||
c
|
||||
end
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue