- cpr.f90 changed such that when convergence is achieved an additional step is

performed in order to print out relevant physical quantities.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4758 c92efa57-630b-4861-b058-cf58834340f0

CPV/cpr.f90

@@ -208,8 +208,8 @@ SUBROUTINE cprmain( tau_out, fion_out, etot_out )
      CALL start_clock( 'total_time' )
      !
      nfi     = nfi + 1
-     tlast   = ( nfi == nomore )
-     ttprint = ( MOD( nfi, iprint ) == 0 ).or.tlast
+     tlast   = ( nfi == nomore ) .OR. tlast
+     ttprint = ( MOD( nfi, iprint ) == 0 ) .OR. tlast 
      tfile   = ( MOD( nfi, iprint ) == 0 )
      !
      IF ( abivol ) THEN
@@ -780,7 +780,8 @@ SUBROUTINE cprmain( tau_out, fion_out, etot_out )
      !
      delta_etot = ABS( epre - enow )
      !
-     tstop = check_stop_now()
+     tstop = check_stop_now() .OR. tlast
+     !
      tconv = .FALSE.
      !
      IF ( tconvthrs%active ) THEN
@@ -807,6 +808,8 @@ SUBROUTINE cprmain( tau_out, fion_out, etot_out )
      IF ( lwf .AND. tfirst ) tconv = .FALSE.
      !
      IF ( tconv ) THEN
+        !
+        tlast = .TRUE.
         !
         IF ( ionode ) THEN
            !
@@ -823,8 +826,6 @@ SUBROUTINE cprmain( tau_out, fion_out, etot_out )
         !
      END IF
      !
-     tstop = tstop .OR. tconv
-     !
      IF ( lwf ) &
         CALL wf_closing_options( nfi, c0, cm, bec, becdr, eigr, eigrb, taub, &
                                  irb, ibrav, b1, b2, b3, taus, tausm, vels,  &
@@ -833,7 +834,7 @@ SUBROUTINE cprmain( tau_out, fion_out, etot_out )
                                  ekincm, xnhh0, xnhhm, vnhh, velh, ecutp,    &
                                  ecutw, delt, celldm, fion, tps, z0t, f, rhor )
      !
-     IF ( ( nfi >= nomore ) .OR. tstop ) EXIT main_loop
+     IF ( tstop ) EXIT main_loop
      !
   END DO main_loop
   !

CPV/fft.f90

@@ -6,8 +6,8 @@
 ! or http://www.gnu.org/copyleft/gpl.txt .
 !
 !  ----------------------------------------------
-!  This Module written by Carlo Cavazzoni 
-!  Last modified April 2003
+!  This Subroutines written by Carlo Cavazzoni 
+!  Last modified December 2008
 !  ----------------------------------------------
 
 #include "f_defs.h"

CPV/main.f90

@@ -192,6 +192,8 @@
       fccc      = 1.0d0
       nstep_this_run  = 0
 
+      IF( tcg ) &
+         CALL errore( ' fpmd ', ' CG not allowed, use CP instead ', 1 )
 
       ttexit = .FALSE.
 
@@ -214,11 +216,7 @@
 
         ! ...   set the right flags for the current MD step
         !
-        IF ( .NOT. tcg ) THEN
-           ttprint   = ( MOD(nfi, iprint) == 0 )  .OR. ( iprsta > 2 ) .OR. ttexit
-        ELSE
-           ttprint = .TRUE.
-        ENDIF
+        ttprint   = ( MOD(nfi, iprint) == 0 )  .OR. ( iprsta > 2 ) .OR. ttexit
         !
         ttsave    =   MOD(nfi, isave)  == 0
         !