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added the nstep field to input/control_variables 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12548 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
pietrodelugas 2016-06-29 11:35:58 +00:00
parent 3ebfa2139a
commit 39c00b3eb1
4 changed files with 42 additions and 6 deletions
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19
Modules/qes_libs.f90
View File

@ -6090,6 +6090,12 @@ SUBROUTINE qes_write_control_variables(iun, obj)
CALL iotk_write_begin(iun, 'max_seconds')
WRITE(iun, '(I12)') obj%max_seconds
CALL iotk_write_end(iun, 'max_seconds')
IF(obj%nstep_ispresent) THEN
CALL iotk_write_begin(iun, 'nstep')
WRITE(iun, '(I12)') obj%nstep
CALL iotk_write_end(iun, 'nstep')
ENDIF
!
CALL iotk_write_begin(iun, 'etot_conv_thr')
WRITE(iun, '(E20.7)') obj%etot_conv_thr
CALL iotk_write_end(iun, 'etot_conv_thr')
@ -6111,8 +6117,8 @@ END SUBROUTINE qes_write_control_variables
SUBROUTINE qes_init_control_variables(obj, tagname, title, calculation, restart_mode, &
prefix, pseudo_dir, outdir, stress, forces, wf_collect, &
disk_io, max_seconds, etot_conv_thr, forc_conv_thr, &
press_conv_thr, verbosity, print_every)
disk_io, max_seconds, nstep_ispresent, nstep, etot_conv_thr, &
forc_conv_thr, press_conv_thr, verbosity, print_every)
IMPLICIT NONE
TYPE(control_variables_type) :: obj
@ -6129,6 +6135,8 @@ SUBROUTINE qes_init_control_variables(obj, tagname, title, calculation, restart_
LOGICAL :: wf_collect
CHARACTER(len=*) :: disk_io
INTEGER :: max_seconds
LOGICAL :: nstep_ispresent
INTEGER :: nstep
REAL(DP) :: etot_conv_thr
REAL(DP) :: forc_conv_thr
REAL(DP) :: press_conv_thr
@ -6147,6 +6155,10 @@ SUBROUTINE qes_init_control_variables(obj, tagname, title, calculation, restart_
obj%wf_collect = wf_collect
obj%disk_io = disk_io
obj%max_seconds = max_seconds
obj%nstep_ispresent = nstep_ispresent
IF(obj%nstep_ispresent) THEN
obj%nstep = nstep
ENDIF
obj%etot_conv_thr = etot_conv_thr
obj%forc_conv_thr = forc_conv_thr
obj%press_conv_thr = press_conv_thr
@ -6162,6 +6174,9 @@ SUBROUTINE qes_reset_control_variables(obj)
obj%tagname = ""
IF(obj%nstep_ispresent) THEN
obj%nstep_ispresent = .FALSE.
ENDIF
END SUBROUTINE qes_reset_control_variables

2
Modules/qes_types.f90
View File

@ -1211,6 +1211,8 @@ TYPE :: control_variables_type
LOGICAL :: wf_collect
CHARACTER(len=256) :: disk_io
INTEGER :: max_seconds
LOGICAL :: nstep_ispresent
INTEGER :: nstep
REAL(DP) :: etot_conv_thr
REAL(DP) :: forc_conv_thr
REAL(DP) :: press_conv_thr

24
Modules/qexsd_input.f90
View File

@ -35,7 +35,7 @@ MODULE qexsd_input
SUBROUTINE qexsd_init_control_variables(obj,title,calculation,restart_mode,&
prefix,pseudo_dir,outdir,stress,forces,wf_collect,disk_io, &
max_seconds,etot_conv_thr,forc_conv_thr,press_conv_thr,verbosity, &
iprint)
iprint, nstep)
!---------------------------------------------------------------------------------------------------------------------
!
TYPE(control_variables_type) :: obj
@ -44,12 +44,13 @@ MODULE qexsd_input
LOGICAL,INTENT(IN) :: stress,forces,wf_collect
REAL(DP),INTENT(IN) :: max_seconds,etot_conv_thr,forc_conv_thr,&
press_conv_thr
INTEGER,INTENT(IN) :: iprint
INTEGER,INTENT(IN) :: iprint, nstep
!
!
CHARACTER(LEN=*),PARAMETER :: TAGNAME='control_variables'
CHARACTER(LEN=256) :: verbosity_value, disk_io_value
INTEGER :: int_max_seconds
LOGICAL :: nstep_ispresent
int_max_seconds=nint(max_seconds)
IF ( TRIM( verbosity ) .EQ. 'default' ) THEN
@ -62,13 +63,30 @@ MODULE qexsd_input
ELSE
disk_io_value=TRIM(disk_io)
END IF
!
SELECT CASE ( TRIM (calculation))
CASE ('scf', 'nscf', 'bands')
IF ( nstep == 1) THEN
nstep_ispresent = .FALSE.
ELSE
nstep_ispresent = .TRUE.
END IF
CASE DEFAULT
IF ( nstep == 50 ) THEN
nstep_ispresent = .FALSE.
ELSE
nstep_ispresent = .TRUE.
END IF
END SELECT
!
CALL qes_init_control_variables(obj,tagname,title=title,calculation=calculation,&
restart_mode=restart_mode,prefix=prefix, &
pseudo_dir=pseudo_dir,outdir=outdir,disk_io=disk_io_value,&
verbosity=TRIM(verbosity_value),stress=stress,forces=forces, &
wf_collect=wf_collect,max_seconds=int_max_seconds, &
etot_conv_thr=etot_conv_thr,forc_conv_thr=forc_conv_thr, &
press_conv_thr=press_conv_thr,print_every=iprint)
press_conv_thr=press_conv_thr,print_every=iprint, NSTEP = nstep, &
NSTEP_ISPRESENT = nstep_ispresent )
END SUBROUTINE qexsd_init_control_variables
!

3
PW/src/pw_init_qexsd_input.f90
View File

@ -68,6 +68,7 @@
USE funct, ONLY: get_dft_is_hybrid => dft_is_hybrid, get_inlc, &
get_dft_is_nonlocc => dft_is_nonlocc, get_nonlocc_name, get_dft_short
USE uspp_param, ONLY: upf
USE control_flags, ONLY: cf_nstep => nstep
USE qes_module
USE qexsd_module, ONLY: qexsd_init_atomic_species, qexsd_init_atomic_structure, qexsd_init_dft
USE qexsd_input
@ -103,7 +104,7 @@
restart_mode=restart_mode,prefix=prefix,pseudo_dir=pseudo_dir,outdir=outdir, &
stress=tstress,forces=tprnfor, wf_collect=wf_collect,disk_io=disk_io, &
max_seconds=max_seconds,etot_conv_thr=etot_conv_thr,forc_conv_thr=forc_conv_thr, &
press_conv_thr=press_conv_thr,verbosity=verbosity,iprint=iprint)
press_conv_thr=press_conv_thr,verbosity=verbosity,iprint=iprint, NSTEP = cf_nstep )
!------------------------------------------------------------------------------------------------------------------------
! ATOMIC SPECIES
!------------------------------------------------------------------------------------------------------------------------