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Moved smooth restart CG->CP code to a slightly different location in 

order to take into account the very last step as well.
 Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2445 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
kkudin 2005-11-08 23:40:21 +00:00
parent 5ed89fdd33
commit 55e4158939
1 changed files with 18 additions and 23 deletions
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41
CPV/cpr.f90
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@ -505,7 +505,7 @@ SUBROUTINE cprmain( tau, fion_out, etot_out )
END IF
!
IF ( MOD( nfi, iprint ) == 0 .OR. &
MOD( nfi, isave ) == 0 .OR. nfi == nomore ) THEN
MOD( nfi, isave ) == 0 .OR. tlast ) THEN
!
CALL cp_eigs( nfi, bec, c0, irb, eigrb, rhor, &
rhog, rhos, lambdap, lambda, tau0, h )
@ -520,7 +520,7 @@ SUBROUTINE cprmain( tau, fion_out, etot_out )
!
IF ( tens ) THEN
!
IF ( MOD( nfi, iprint ) == 0 .OR. ( nfi == nomore ) ) THEN
IF ( MOD( nfi, iprint ) == 0 .OR. tlast ) THEN
!
WRITE( stdout, '("Occupations :")' )
WRITE( stdout, '(10F9.6)' ) ( f(i), i = 1, nbsp )
@ -604,6 +604,22 @@ SUBROUTINE cprmain( tau, fion_out, etot_out )
!
CALL cg_update( tfirst, nfi, c0 )
!
!
! Uncomment the following lines for smooth restart CG--->CP
!
IF(tfor.and..not.tens.and.(( MOD( nfi, isave ) == 0 ).or.tlast)) then
!!in this case optimize c0 and lambda for smooth restart with CP
CALL initbox( tau0, taub, irb )
CALL phbox( taub, eigrb )
CALL phfac( tau0, ei1, ei2, ei3, eigr )
CALL strucf( sfac, ei1, ei2, ei3, mill_l, ngs )
IF ( thdyn ) CALL formf( tfirst, eself )
IF (tefield ) CALL efield_update( eigr )
lambdam(:,:)=lambda
CALL move_electrons( nfi, tfirst, tlast, b1, b2, b3, fion, &
enthal, enb, enbi, fccc, ccc, dt2bye )
END IF
!
END IF
!
! ... now: cm=c(t) c0=c(t+dt)
@ -615,27 +631,6 @@ SUBROUTINE cprmain( tau, fion_out, etot_out )
IF ( ( MOD( nfi, isave ) == 0 ) .AND. ( nfi < nomore ) ) THEN
!
IF ( tcg ) THEN
!
! ... uncomment the following lines for smooth restart CG--->CP
!
IF ( tfor .AND. .NOT. tens ) THEN
!
! ... in this case optimize c0 and lambda for smooth restart
! ... with CP
!
CALL initbox( tau0, taub, irb )
CALL phbox( taub, eigrb )
CALL phfac( tau0, ei1, ei2, ei3, eigr )
CALL strucf( sfac, ei1, ei2, ei3, mill_l, ngs )
!
IF ( thdyn ) CALL formf( tfirst, eself )
IF ( tefield ) CALL efield_update( eigr )
!
lambdam(:,:)=lambda
!
CALL move_electrons( nfi, tfirst, tlast, b1, b2, b3, fion, &
enthal, enb, enbi, fccc, ccc, dt2bye )
END IF
!
CALL writefile( ndw, h, hold ,nfi, c0(:,:,1,1), c0old, taus, tausm, &
vels, velsm, acc, lambda, lambdam, xnhe0, xnhem, &