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Added an option to the CP output routine to print out various files with 

atomic labels and also to print out *.pos file as XYZ
 The option is off by default, but can be enabled with nice_output_files=.true.
in print_out.f90 source.

 Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2919 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
kkudin 2006-03-16 03:41:21 +00:00
parent 34cadc4c60
commit 8b44e68c26
2 changed files with 31 additions and 4 deletions
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31
CPV/print_out.f90
View File

@ -51,7 +51,7 @@
USE energies, ONLY : print_energies, dft_energy_type
USE printout_base, ONLY : printout_base_open, printout_base_close, &
printout_pos, printout_cell, printout_stress
USE constants, ONLY : factem, au_gpa, au, amu_si, bohr_radius_cm, scmass
USE constants, ONLY : factem, au_gpa, au, amu_si, bohr_radius_cm, scmass, BOHR_RADIUS_ANGS
USE ions_base, ONLY : na, nsp, nat, ind_bck, atm, ityp, pmass, &
cdm_displacement, ions_displacement
USE cell_base, ONLY : s_to_r
@ -86,6 +86,7 @@
REAL(DP), ALLOCATABLE :: tauw( :, : )
CHARACTER(LEN=3), ALLOCATABLE :: labelw( : )
LOGICAL :: tsic
LOGICAL, PARAMETER :: nice_output_files=.false.
!
ALLOCATE( labelw( nat ) )
!
@ -142,7 +143,15 @@
CALL printout_pos( stdout, tau0, nat, what = 'pos', &
label = labelw, sort = ind_bck )
!
IF( tfile ) CALL printout_pos( 35, tau0, nat, nfi = nfi, tps = tps )
IF( tfile ) then
if (.not.nice_output_files) then
CALL printout_pos( 35, tau0, nat, nfi = nfi, tps = tps )
else
CALL printout_pos( 35, tau0, nat, what = 'xyz', &
nfi = nfi, tps = tps, label = labelw, &
fact= BOHR_RADIUS_ANGS ,sort = ind_bck )
endif
END IF
!
ALLOCATE( tauw( 3, nat ) )
!
@ -165,14 +174,28 @@
CALL printout_pos( stdout, tauw, nat, &
what = 'vel', label = labelw, sort = ind_bck )
!
IF( tfile ) CALL printout_pos( 34, tauw, nat, nfi = nfi, tps = tps )
IF( tfile ) then
if (.not.nice_output_files) then
CALL printout_pos( 34, tauw, nat, nfi = nfi, tps = tps )
else
CALL printout_pos( 34, tauw, nat, nfi = nfi, tps = tps, &
what = 'vel', label = labelw, sort = ind_bck )
endif
END IF
!
WRITE( stdout, * )
!
CALL printout_pos( stdout, fion, nat, &
what = 'for', label = labelw, sort = ind_bck )
!
IF( tfile ) CALL printout_pos( 37, fion, nat, nfi = nfi, tps = tps )
IF( tfile ) then
if (.not.nice_output_files) then
CALL printout_pos( 37, fion, nat, nfi = nfi, tps = tps )
else
CALL printout_pos( 37, fion, nat, nfi = nfi, tps = tps, &
what = 'for', label = labelw, sort = ind_bck )
endif
END IF
!
DEALLOCATE( tauw )
!

4
Modules/printout_base.f90
View File

@ -122,6 +122,10 @@ CONTAINS
f = 1.0d0
END IF
!
IF( PRESENT( what ) ) THEN
IF ( what == 'xyz' ) WRITE( iunit, *) nat
END IF
!
IF( PRESENT( nfi ) .AND. PRESENT( tps ) ) THEN
WRITE( iunit, 30 ) nfi, tps
ELSE IF( PRESENT( what ) ) THEN