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bfgs algorithm modified so that if the history is reset twice, it stops 

after issuing an explanatory message rather than crashing. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7770 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2011-05-12 12:26:28 +00:00
parent 5f700de0c6
commit 51d1741bd8
1 changed files with 26 additions and 20 deletions
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46
Modules/bfgs_module.f90
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@ -92,11 +92,10 @@ MODULE bfgs_module
INTEGER :: & INTEGER :: &
scf_iter, &! number of scf iterations scf_iter, &! number of scf iterations
bfgs_iter, &! number of bfgs iterations bfgs_iter, &! number of bfgs iterations
gdiis_iter ! number of gdiis iterations gdiis_iter, &! number of gdiis iterations
! tr_min_hit = 0 ! set to 1 if the trust_radius has already been
LOGICAL :: & ! set to the minimum value at the previous step
tr_min_hit ! .TRUE. if the trust_radius has already been ! set to 2 if trust_radius is reset again: exit
! set to the minimum value at the previous step
LOGICAL :: & LOGICAL :: &
conv_bfgs ! .TRUE. when bfgs convergence has been achieved conv_bfgs ! .TRUE. when bfgs convergence has been achieved
! !
@ -247,7 +246,7 @@ CONTAINS
#endif #endif
END IF END IF
! !
stop_bfgs = conv_bfgs .OR. ( scf_iter >= nstep ) stop_bfgs = conv_bfgs .OR. ( scf_iter >= nstep ) .OR. ( tr_min_hit > 1 )
! !
! ... quick return if possible ! ... quick return if possible
! !
@ -314,10 +313,16 @@ CONTAINS
FMT = '(/,5X,"trust_radius < trust_radius_min")' ) FMT = '(/,5X,"trust_radius < trust_radius_min")' )
WRITE( UNIT = stdout, FMT = '(/,5X,"resetting bfgs history",/)' ) WRITE( UNIT = stdout, FMT = '(/,5X,"resetting bfgs history",/)' )
! !
! ... if tr_min_hit the history has already been reset at the ! ... if tr_min_hit=1 the history has already been reset at the
! ... previous step : something is going wrong ! ... previous step : something is going wrong
IF ( tr_min_hit ) CALL errore( 'bfgs', & !
'bfgs history already reset at previous step', 1 ) IF ( tr_min_hit == 1 ) THEN
CALL infomsg( 'bfgs', &
'history already reset at previous step: stopping' )
tr_min_hit = 2
ELSE
tr_min_hit = 1
END IF
! !
CALL reset_bfgs( n ) CALL reset_bfgs( n )
! !
@ -328,11 +333,9 @@ CONTAINS
! !
trust_radius = min(trust_radius_ini, nr_step_length) trust_radius = min(trust_radius_ini, nr_step_length)
! !
tr_min_hit = .TRUE.
!
ELSE ELSE
! !
tr_min_hit = .FALSE. tr_min_hit = 0
! !
END IF END IF
! !
@ -395,8 +398,7 @@ CONTAINS
IF ( bfgs_iter == 1 ) THEN IF ( bfgs_iter == 1 ) THEN
! !
trust_radius = min(trust_radius_ini, nr_step_length) trust_radius = min(trust_radius_ini, nr_step_length)
! tr_min_hit = 0
tr_min_hit = .FALSE.
! !
ELSE ELSE
! !
@ -631,7 +633,7 @@ CONTAINS
pos_old(:,:) = 0.0_DP pos_old(:,:) = 0.0_DP
grad_old(:,:) = 0.0_DP grad_old(:,:) = 0.0_DP
! !
tr_min_hit = .FALSE. tr_min_hit = 0
! !
END IF END IF
! !
@ -828,8 +830,14 @@ CONTAINS
! !
! ... if tr_min_hit the history has already been reset at the ! ... if tr_min_hit the history has already been reset at the
! ... previous step : something is going wrong ! ... previous step : something is going wrong
IF ( tr_min_hit ) CALL errore( 'bfgs', & !
'bfgs history already reset at previous step', 1 ) IF ( tr_min_hit == 1 ) THEN
CALL infomsg( 'bfgs', &
'history already reset at previous step: stopping' )
tr_min_hit = 2
ELSE
tr_min_hit = 1
END IF
! !
WRITE( UNIT = stdout, & WRITE( UNIT = stdout, &
FMT = '(5X,"small trust_radius: resetting bfgs history",/)' ) FMT = '(5X,"small trust_radius: resetting bfgs history",/)' )
@ -842,11 +850,9 @@ CONTAINS
! !
trust_radius = min(trust_radius_min, nr_step_length ) trust_radius = min(trust_radius_min, nr_step_length )
! !
tr_min_hit = .TRUE.
!
ELSE ELSE
! !
tr_min_hit = .FALSE. tr_min_hit = 0
! !
END IF END IF
! !