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quantum-espresso
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- bug fix in string dynamics, now seems to work, 

a new example will follow soon


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1026 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
cavazzon 2004-06-30 11:04:58 +00:00
parent d6eb4a7f14
commit d2d787391d
2 changed files with 3 additions and 5 deletions
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2
CPV/restartsm.f90
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@ -332,7 +332,7 @@ CONTAINS
tw0 = .TRUE.
twm = .TRUE.
call invmat(h,ainv,deth)
call invmat( 3, h, ainv, deth )
wfc_scal_cp90 = 1.0d0 / SQRT(ABS(deth))
DO j = 1, nspin
DO i = 1, nk

6
CPV/smcp.f90
View File

@ -899,7 +899,7 @@ subroutine smdmain( tau, fion_out, etot_out )
& stress(i,3)*ainv(j,3)-press*ainv(j,i))
end do
end do
call invmat( h, ainv, deth )
call invmat( 3, h, ainv, deth )
endif
!
if( tfor ) then
@ -1161,7 +1161,6 @@ subroutine smdmain( tau, fion_out, etot_out )
MAIN_LOOP: DO
call start_clock( 'total_time' )
!
!
EL_REP_LOOP: DO sm_k=1,smpm ! >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> !
@ -2115,7 +2114,6 @@ subroutine smdmain( tau, fion_out, etot_out )
fricp = fricp * greasp
frich = frich * greash
! =====================================================
call stop_clock( 'total_time' )
!
delta_etot = ABS( epre(sm_k) - enow(sm_k) )
tstop = check_stop_now()
@ -2147,6 +2145,7 @@ subroutine smdmain( tau, fion_out, etot_out )
ENDDO POST_REP_LOOP ! <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< !
if( (nfi >= nomore) .OR. tstop ) EXIT MAIN_LOOP
END DO MAIN_LOOP
@ -2236,7 +2235,6 @@ subroutine smdmain( tau, fion_out, etot_out )
!
IF( sm_k == smpm ) THEN
call print_clock( 'initialize' )
call print_clock( 'total_time' )
call print_clock( 'formf' )
call print_clock( 'rhoofr' )
call print_clock( 'vofrho' )