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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
This commit is contained in:
sbraccia 2004-01-23 13:50:19 +00:00
parent b59ad69456
commit 38950d1d83
4 changed files with 27 additions and 27 deletions
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4
Modules/formats.f90
View File

@ -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)"

3
PW/io_routines.f90
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@ -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

42
PW/neb_routines.f90
View File

@ -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
!

5
PW/pwscf.f90
View File

@ -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