mirror of https://gitlab.com/QEF/q-e.git
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
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@ -1587,7 +1587,11 @@ MODULE read_namelists_module
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calculation == 'phonon' ) THEN
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calculation == 'phonon' ) THEN
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!
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!
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startingpot = 'file'
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startingpot = 'file'
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IF (restart_mode == "restart") THEN
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startingwfc = 'file'
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ELSE
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startingwfc = 'atomic'
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startingwfc = 'atomic'
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END IF
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!
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!
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ELSE IF ( restart_mode == "from_scratch" ) THEN
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ELSE IF ( restart_mode == "from_scratch" ) THEN
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!
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!
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@ -395,6 +395,7 @@ SUBROUTINE c_bands( iter, ik_, dr2 )
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!
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!
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USE becmod, ONLY : becp, becp_nc
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USE becmod, ONLY : becp, becp_nc
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USE complex_diis_module, ONLY : cdiisg
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USE complex_diis_module, ONLY : cdiisg
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USE check_stop, ONLY : check_stop_now
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!
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!
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IMPLICIT NONE
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IMPLICIT NONE
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!
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!
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@ -747,6 +748,9 @@ SUBROUTINE c_bands( iter, ik_, dr2 )
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!
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!
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CALL save_in_cbands( iter, ik, dr2 )
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CALL save_in_cbands( iter, ik, dr2 )
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!
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!
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IF ( .not.lscf) THEN
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IF (check_stop_now() ) call stop_run(.FALSE.)
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ENDIF
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END DO k_loop
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END DO k_loop
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!
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!
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ik_ = 0
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ik_ = 0
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@ -204,7 +204,9 @@ SUBROUTINE electrons()
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!
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!
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DO idum = 1, niter
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DO idum = 1, niter
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!
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!
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IF (idum > 1) THEN
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IF ( check_stop_now() ) RETURN
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IF ( check_stop_now() ) RETURN
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END IF
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!
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!
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iter = iter + 1
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iter = iter + 1
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!
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!
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@ -268,7 +270,9 @@ SUBROUTINE electrons()
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!
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!
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END IF
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END IF
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!
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!
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IF (iter > 1) THEN
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IF ( check_stop_now() ) RETURN
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IF ( check_stop_now() ) RETURN
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END IF
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!
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!
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CALL sum_band()
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CALL sum_band()
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!
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!
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