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bug fix for lsda relaxation: a reinitialization call (needing parallel 

communication) is moved outside an if(ionode) statement that would cause
the code to hang forever.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4320 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
degironc 2007-10-06 21:33:33 +00:00
parent 5cc3ae28f1
commit eac9af177b
1 changed files with 31 additions and 21 deletions
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52
PW/move_ions.f90
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@ -44,7 +44,8 @@ SUBROUTINE move_ions()
!
IMPLICIT NONE
!
LOGICAL, SAVE :: lcheck_mag = .TRUE.
LOGICAL, SAVE :: lcheck_mag = .TRUE., &
restart_with_starting_magnetization = .FALSE.
! .TRUE. if a check on zero absolute magnetization is required
REAL(DP), ALLOCATABLE :: tauold(:,:,:)
REAL(DP) :: energy_error, gradient_error
@ -131,26 +132,9 @@ SUBROUTINE move_ions()
IF ( ( lsda .AND. ( absmag < eps8 ) .AND. lcheck_mag ) ) THEN
!
! ... lsda relaxation : a final configuration with zero
! ... absolute magnetization has been found
!
! ... here we check if it is really the minimum energy structure
! ... by performing a new scf iteration without any "electronic"
! ... history
!
WRITE( UNIT = stdout, FMT = 9010 )
WRITE( UNIT = stdout, FMT = 9020 )
!
! ... the system is reinitialized
!
CALL init_h()
!
! ... this check is performed only once
!
lcheck_mag = .FALSE.
!
! ... conv_ions is set to .FALSE. to perform a final scf cycle
!
conv_ions = .FALSE.
! ... absolute magnetization has been found.
! A check on this configuration is needed
restart_with_starting_magnetization = .true.
!
ELSE
!
@ -186,6 +170,7 @@ SUBROUTINE move_ions()
lcheck_mag = .TRUE.
!
END IF
!
tau = RESHAPE( pos, (/ 3, nat /) ) / alat
force = - RESHAPE( grad, (/ 3, nat /) )
@ -239,6 +224,31 @@ SUBROUTINE move_ions()
at, bg, nr1, nr2, nr3, irt, ftau, alat, omega )
!
END IF
CALL mp_bcast(restart_with_starting_magnetization,ionode_id,intra_image_comm)
!
if (restart_with_starting_magnetization) then
! ... lsda relaxation : a final configuration with zero
! ... absolute magnetization has been found and we check
! ... if it is really the minimum energy structure by
! ... performing a new scf iteration without any "electronic" history
!
WRITE( UNIT = stdout, FMT = 9010 )
WRITE( UNIT = stdout, FMT = 9020 )
!
! ... the system is reinitialized
!
CALL init_h()
!
! ... this check is performed only once
!
lcheck_mag = .FALSE.
restart_with_starting_magnetization = .FALSE.
!
! ... conv_ions is set to .FALSE. to perform a final scf cycle
!
conv_ions = .FALSE.
end if
!
! ... broadcast calculated quantities to all nodes
!