mirror of https://gitlab.com/QEF/q-e.git
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
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@ -34,8 +34,8 @@ MODULE formats
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& " F10.6,5X,'error =',F10.6,/)", &
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run_output_T_const = "(/,5X,'iteration: ',I3,5X,'temperature ='," // &
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& " F10.2,5X,'forces =',F10.6)", &
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final_output = "(5X,'image: ',I2,' Energy= ',F16.8," // &
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& "' Error=',F8.5)"
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final_output = "(5X,'image: ',I2,' Energy = ',F16.8," // &
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& "' Error = ',F8.5)"
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!
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CHARACTER (LEN=*), PARAMETER :: &
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stringfmt = "(5X,A,T35,' = ',A)"
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@ -477,7 +477,6 @@ MODULE io_routines
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!
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! ... end of local variables
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!
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!
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DO image = 1, num_of_images
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!
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WRITE( UNIT = iunneb, FMT = final_output ) &
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@ -487,6 +486,8 @@ MODULE io_routines
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!
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END DO
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!
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WRITE( UNIT = iunneb, FMT = '(/,5X,75("-")/)' )
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!
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END SUBROUTINE write_output
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!
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END MODULE io_routines
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@ -163,16 +163,16 @@ MODULE neb_routines
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!
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! ... details of the calculation are written on output
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!
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WRITE( UNIT = iunneb, &
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FMT = stringfmt ) "calculation", TRIM( calculation )
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WRITE( UNIT = iunneb, &
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FMT = stringfmt ) "restart_mode", TRIM( restart_mode )
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WRITE( UNIT = iunneb, &
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FMT = stringfmt ) "CI_scheme", TRIM( CI_scheme )
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WRITE( UNIT = iunneb, &
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FMT = stringfmt ) "VEC_scheme", TRIM( VEC_scheme )
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WRITE( UNIT = iunneb, &
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FMT = stringfmt ) "minimization_scheme", TRIM( minimization_scheme )
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WRITE( UNIT = iunneb, FMT = stringfmt ) &
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"calculation", TRIM( calculation )
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WRITE( UNIT = iunneb, FMT = stringfmt ) &
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"restart_mode", TRIM( restart_mode )
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WRITE( UNIT = iunneb, FMT = stringfmt ) &
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"CI_scheme", TRIM( CI_scheme )
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WRITE( UNIT = iunneb, FMT = stringfmt ) &
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"VEC_scheme", TRIM( VEC_scheme )
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WRITE( UNIT = iunneb, FMT = stringfmt ) &
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"minimization_scheme", TRIM( minimization_scheme )
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WRITE( UNIT = iunneb, &
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FMT = '(5X,"optimization",T35," = ",L1))' ) optimization
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WRITE( UNIT = iunneb, &
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@ -224,13 +224,13 @@ MODULE neb_routines
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USE varie, ONLY : time_max, istep, nstep
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USE io_files, ONLY : iunneb, iunexit, exit_file
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USE formats, ONLY : run_output, run_output_T_const
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USE neb_variables, ONLY : num_of_images, dim, pos, PES, error, &
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climbing, optimization, CI_scheme, &
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USE neb_variables, ONLY : num_of_images, dim, pos, PES, error, &
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climbing, optimization, CI_scheme, &
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Emax_index, temp, Emax, neb_thr, conv_neb, &
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suspended_image, lsteep_des, lquick_min , &
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suspended_image, lsteep_des, lquick_min , &
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ldamped_dyn, lmol_dyn
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USE io_routines, ONLY : write_restart, write_dat_files
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#ifdef __PARA
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USE io_routines, ONLY : write_restart, write_dat_files, write_output
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#if defined (__PARA)
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USE para, ONLY : me, mypool
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USE mp, ONLY : mp_barrier
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#endif
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@ -412,22 +412,26 @@ MODULE neb_routines
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!
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istep = istep + 1
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!
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! ... informations are writte on the standard output
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!
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IF ( lmol_dyn ) THEN
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!
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WRITE( UNIT = iunneb, FMT = run_output_T_const ) &
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istep, &
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istep, &
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temp * AU * eV_to_kelvin, &
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err * ( AU / BOHR_RADIUS_ANGS )
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!
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ELSE
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!
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WRITE( UNIT = iunneb, FMT = run_output ) &
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istep, &
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istep, &
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( Emax - PES(1) ) * AU, &
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err * ( AU / BOHR_RADIUS_ANGS )
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!
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END IF
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!
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CALL write_output()
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!
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! ... the program checks if the convergence has been achieved
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!
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IF ( ( err * AU / BOHR_RADIUS_ANGS ) <= neb_thr ) THEN
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@ -23,7 +23,6 @@ PROGRAM pwscf
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USE neb_variables, ONLY : neb_deallocation
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USE input_parameters, ONLY : deallocate_input_parameters
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USE neb_routines, ONLY : initialize_neb, search_mep
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USE io_routines, ONLY : write_output
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#ifdef __PARA
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USE para, ONLY : me, mypool
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#endif
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@ -78,10 +77,6 @@ PROGRAM pwscf
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!
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CALL search_mep()
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!
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! ... output is written
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!
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CALL write_output()
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!
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! ... stdout is reconnected to standard output
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!
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stdout = 6
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