From 38950d1d8370be728a29a70a33864fc37c2df6ad Mon Sep 17 00:00:00 2001
From: sbraccia <sbraccia@c92efa57-630b-4861-b058-cf58834340f0>
Date: Fri, 23 Jan 2004 13:50:19 +0000
Subject: [PATCH] Improved the output in the case of a neb calculation. C.S.

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@512 c92efa57-630b-4861-b058-cf58834340f0
---
 Modules/formats.f90 |  4 ++--
 PW/io_routines.f90  |  3 ++-
 PW/neb_routines.f90 | 42 +++++++++++++++++++++++-------------------
 PW/pwscf.f90        |  5 -----
 4 files changed, 27 insertions(+), 27 deletions(-)

diff --git a/Modules/formats.f90 b/Modules/formats.f90
index 88439784d..72aa75b53 100644
--- a/Modules/formats.f90
+++ b/Modules/formats.f90
@@ -34,8 +34,8 @@ MODULE formats
                        & " F10.6,5X,'error =',F10.6,/)", &
     run_output_T_const = "(/,5X,'iteration: ',I3,5X,'temperature ='," // &
                        & " F10.2,5X,'forces =',F10.6)", &  
-    final_output       = "(5X,'image: ',I2,'   Energy=  ',F16.8," // &
-                       & "'   Error=',F8.5)"
+    final_output       = "(5X,'image: ',I2,'   Energy = ',F16.8," // &
+                       & "'   Error = ',F8.5)"
   !
   CHARACTER (LEN=*), PARAMETER :: &
     stringfmt = "(5X,A,T35,' = ',A)"      
diff --git a/PW/io_routines.f90 b/PW/io_routines.f90
index b2e18f56e..e5a9093a4 100644
--- a/PW/io_routines.f90
+++ b/PW/io_routines.f90
@@ -477,7 +477,6 @@ MODULE io_routines
        !
        ! ... end of local variables
        !
-       !
        DO image = 1, num_of_images
           !
           WRITE( UNIT = iunneb, FMT = final_output ) &
@@ -487,6 +486,8 @@ MODULE io_routines
           !
        END DO
        !
+       WRITE( UNIT = iunneb, FMT = '(/,5X,75("-")/)' )       
+       !
      END SUBROUTINE write_output
      !
 END MODULE io_routines
diff --git a/PW/neb_routines.f90 b/PW/neb_routines.f90
index f6c7d0e04..e0198f724 100644
--- a/PW/neb_routines.f90
+++ b/PW/neb_routines.f90
@@ -163,16 +163,16 @@ MODULE neb_routines
       !
       ! ... details of the calculation are written on output
       !
-      WRITE( UNIT = iunneb, &
-             FMT = stringfmt ) "calculation", TRIM( calculation )
-      WRITE( UNIT = iunneb, &
-             FMT = stringfmt ) "restart_mode", TRIM( restart_mode )
-      WRITE( UNIT = iunneb, &
-             FMT = stringfmt ) "CI_scheme", TRIM( CI_scheme )
-      WRITE( UNIT = iunneb, &
-             FMT = stringfmt ) "VEC_scheme", TRIM( VEC_scheme )
-      WRITE( UNIT = iunneb, &
-             FMT = stringfmt ) "minimization_scheme", TRIM( minimization_scheme )
+      WRITE( UNIT = iunneb, FMT = stringfmt ) &
+          "calculation", TRIM( calculation )
+      WRITE( UNIT = iunneb, FMT = stringfmt ) &
+          "restart_mode", TRIM( restart_mode )
+      WRITE( UNIT = iunneb, FMT = stringfmt ) &
+          "CI_scheme", TRIM( CI_scheme )
+      WRITE( UNIT = iunneb, FMT = stringfmt ) &
+          "VEC_scheme", TRIM( VEC_scheme )
+      WRITE( UNIT = iunneb, FMT = stringfmt ) &
+          "minimization_scheme", TRIM( minimization_scheme )
       WRITE( UNIT = iunneb, &
              FMT = '(5X,"optimization",T35," = ",L1))' ) optimization
       WRITE( UNIT = iunneb, &
@@ -224,13 +224,13 @@ MODULE neb_routines
       USE varie,          ONLY : time_max, istep, nstep
       USE io_files,       ONLY : iunneb, iunexit, exit_file     
       USE formats,        ONLY : run_output, run_output_T_const
-      USE neb_variables,  ONLY : num_of_images, dim, pos, PES, error, &
-                                 climbing, optimization,  CI_scheme, &
+      USE neb_variables,  ONLY : num_of_images, dim, pos, PES, error,       &
+                                 climbing, optimization,  CI_scheme,        &
                                  Emax_index, temp, Emax, neb_thr, conv_neb, &
-                                 suspended_image, lsteep_des, lquick_min , &
+                                 suspended_image, lsteep_des, lquick_min ,  &
                                  ldamped_dyn, lmol_dyn 
-      USE io_routines,    ONLY : write_restart, write_dat_files 
-#ifdef __PARA
+      USE io_routines,    ONLY : write_restart, write_dat_files, write_output 
+#if defined (__PARA)
       USE para,           ONLY : me, mypool
       USE mp,             ONLY : mp_barrier      
 #endif
@@ -411,22 +411,26 @@ MODULE neb_routines
          CALL write_dat_files()
          !
          istep = istep + 1
-         !  
+         !
+         ! ... informations are writte on the standard output
+         !
          IF ( lmol_dyn ) THEN
             !
             WRITE( UNIT = iunneb, FMT = run_output_T_const ) &
-                istep, &
+                istep,                    &
                 temp * AU * eV_to_kelvin, &
                 err * ( AU / BOHR_RADIUS_ANGS ) 
             !
          ELSE
             !
             WRITE( UNIT = iunneb, FMT = run_output ) &
-                istep, &
+                istep,                  &
                 ( Emax - PES(1) ) * AU, &
                 err * ( AU / BOHR_RADIUS_ANGS )
             !   
-         END IF     
+         END IF
+         !
+         CALL write_output()
          !
          ! ... the program checks if the convergence has been achieved
          ! 
diff --git a/PW/pwscf.f90 b/PW/pwscf.f90
index 6662333c4..77aa948a8 100644
--- a/PW/pwscf.f90
+++ b/PW/pwscf.f90
@@ -23,7 +23,6 @@ PROGRAM pwscf
   USE neb_variables,    ONLY : neb_deallocation
   USE input_parameters, ONLY : deallocate_input_parameters
   USE neb_routines,     ONLY : initialize_neb, search_mep
-  USE io_routines,      ONLY : write_output
 #ifdef __PARA
   USE para,             ONLY : me, mypool
 #endif
@@ -78,10 +77,6 @@ PROGRAM pwscf
      !   
      CALL search_mep()
      !
-     ! ... output is written 
-     !
-     CALL write_output()
-     !
      ! ... stdout is reconnected to standard output
      !
      stdout = 6