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Introduced the possibility to stop (with max_seconds) and restart a band calculation. 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3224 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dalcorso 2006-06-29 15:14:38 +00:00
parent 94ff2edbb0
commit fd2773e9d7
3 changed files with 15 additions and 3 deletions
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6
Modules/read_namelists.f90
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@ -1587,7 +1587,11 @@ MODULE read_namelists_module
calculation == 'phonon' ) THEN calculation == 'phonon' ) THEN
! !
startingpot = 'file' startingpot = 'file'
startingwfc = 'atomic' IF (restart_mode == "restart") THEN
startingwfc = 'file'
ELSE
startingwfc = 'atomic'
END IF
! !
ELSE IF ( restart_mode == "from_scratch" ) THEN ELSE IF ( restart_mode == "from_scratch" ) THEN
! !

4
PW/c_bands.f90
View File

@ -395,6 +395,7 @@ SUBROUTINE c_bands( iter, ik_, dr2 )
! !
USE becmod, ONLY : becp, becp_nc USE becmod, ONLY : becp, becp_nc
USE complex_diis_module, ONLY : cdiisg USE complex_diis_module, ONLY : cdiisg
USE check_stop, ONLY : check_stop_now
! !
IMPLICIT NONE IMPLICIT NONE
! !
@ -747,6 +748,9 @@ SUBROUTINE c_bands( iter, ik_, dr2 )
! !
CALL save_in_cbands( iter, ik, dr2 ) CALL save_in_cbands( iter, ik, dr2 )
! !
IF ( .not.lscf) THEN
IF (check_stop_now() ) call stop_run(.FALSE.)
ENDIF
END DO k_loop END DO k_loop
! !
ik_ = 0 ik_ = 0

8
PW/electrons.f90
View File

@ -204,7 +204,9 @@ SUBROUTINE electrons()
! !
DO idum = 1, niter DO idum = 1, niter
! !
IF ( check_stop_now() ) RETURN IF (idum > 1) THEN
IF ( check_stop_now() ) RETURN
END IF
! !
iter = iter + 1 iter = iter + 1
! !
@ -268,7 +270,9 @@ SUBROUTINE electrons()
! !
END IF END IF
! !
IF ( check_stop_now() ) RETURN IF (iter > 1) THEN
IF ( check_stop_now() ) RETURN
END IF
! !
CALL sum_band() CALL sum_band()
! !