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Diagonalization threshold for the first scf iteration performed after the first
ionic step has been reduced to 1.D-6 (previously was 1.D-5). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3160 c92efa57-630b-4861-b058-cf58834340f0
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101
PW/electrons.f90
101
PW/electrons.f90
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@ -79,8 +79,7 @@ SUBROUTINE electrons()
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dr2, &! the norm of the diffence between potential
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charge, &! the total charge
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mag, &! local magnetization
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ehomo, elumo, &! highest occupied and lowest onuccupied levels
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tcpu ! cpu time
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ehomo, elumo ! highest occupied and lowest onuccupied levels
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INTEGER :: &
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i, &! counter on polarization
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is, &! counter on spins
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@ -143,8 +142,7 @@ SUBROUTINE electrons()
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!
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END IF
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!
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tcpu = get_clock( 'PWSCF' )
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WRITE( stdout, 9000 ) tcpu
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WRITE( stdout, 9000 ) get_clock( 'PWSCF' )
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!
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CALL flush_unit( stdout )
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!
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@ -173,14 +171,14 @@ SUBROUTINE electrons()
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!
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! ... Convergence threshold for iterative diagonalization
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!
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! ... for the first scf iteration of each ionic step after the first,
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! ... the threshold is fixed to a default value of 1.D-5
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! ... for the first scf iteration of each ionic step (after the first),
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! ... the threshold is fixed to a default value of 1.D-6
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!
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#if defined (EXX)
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10 continue
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10 CONTINUE
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#endif
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IF ( istep > 1 ) ethr = 1.D-5
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!
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IF ( istep > 0 ) ethr = 1.D-6
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!
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WRITE( stdout, 9001 )
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!
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@ -192,26 +190,30 @@ SUBROUTINE electrons()
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!
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! ... bring starting rho to G-space
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!
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IF ( .not. ALLOCATED(rhog) ) ALLOCATE (rhog(ngm, nspin))
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do is = 1, nspin
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IF ( .NOT. ALLOCATED( rhog ) ) ALLOCATE( rhog( ngm, nspin ) )
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!
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DO is = 1, nspin
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!
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psic(:) = rho(:,is)
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call cft3 (psic, nr1, nr2, nr3, nrx1, nrx2, nrx3, -1)
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!
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CALL cft3( psic, nr1, nr2, nr3, nrx1, nrx2, nrx3, -1 )
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!
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rhog(:,is) = psic(nl(:))
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end do
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!
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END DO
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!
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DO idum = 1, niter
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!
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IF ( check_stop_now() ) RETURN
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!
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!
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iter = iter + 1
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!
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WRITE( stdout, 9010 ) iter, ecutwfc, mixing_beta
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!
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CALL flush_unit( stdout )
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!
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! ... Convergence threshold for iterative diagonalization
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! ... is automatically updated during self consistency
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! ... Convergence threshold for iterative diagonalization is
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! ... automatically updated during self consistency
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!
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IF ( iter > 1 .AND. ik_ == 0 ) THEN
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!
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@ -241,19 +243,30 @@ SUBROUTINE electrons()
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!
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! ... diagonalization of the KS hamiltonian
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!
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if ( lelfield ) then
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do inberry=1,nberrycyc
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IF ( lelfield ) THEN
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!
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DO inberry = 1, nberrycyc
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!
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ALLOCATE( psi( npwx, nbnd ) )
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do ik=1,nks
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call davcio(psi,nwordwfc,iunwfc,ik,-1)
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call davcio(psi,nwordwfc,iunefield,ik,1)
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end do
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!
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DO ik = 1, nks
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!
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CALL davcio( psi, nwordwfc, iunwfc, ik, -1 )
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CALL davcio( psi, nwordwfc, iunefield, ik, 1 )
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!
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END DO
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!
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DEALLOCATE( psi )
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!
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CALL c_bands( iter, ik_, dr2 )
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end do
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else
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!
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END DO
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!
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ELSE
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!
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CALL c_bands( iter, ik_, dr2 )
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end if
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!
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END IF
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!
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IF ( check_stop_now() ) RETURN
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!
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@ -283,11 +296,16 @@ SUBROUTINE electrons()
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! ... bring newly calculated (in sum_band) rho to G-space for mixing
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!
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ALLOCATE( rhognew( ngm, nspin ) )
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do is = 1, nspin
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!
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DO is = 1, nspin
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!
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psic(:) = rho(:,is)
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call cft3 (psic, nr1, nr2, nr3, nrx1, nrx2, nrx3, - 1)
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!
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CALL cft3( psic, nr1, nr2, nr3, nrx1, nrx2, nrx3, -1 )
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!
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rhognew(:,is) = psic(nl(:))
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end do
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!
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END DO
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!
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CALL mix_rho( rhognew, rhog, nsnew, ns, mixing_beta, &
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dr2, tr2_min, iter, nmix, flmix, conv_elec )
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@ -323,13 +341,20 @@ SUBROUTINE electrons()
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! ... bring mixed rho from G- to R-space
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!
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ALLOCATE( rhonew( nrxx, nspin ) )
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do is = 1, nspin
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psic( :) = (0.d0, 0.d0)
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!
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DO is = 1, nspin
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!
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psic(:) = ( 0.D0, 0.D0 )
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!
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psic(nl(:)) = rhog(:,is)
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if (gamma_only) psic( nlm(:) ) = CONJG (rhog (:, is))
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call cft3 (psic, nr1, nr2, nr3, nrx1, nrx2, nrx3, +1)
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!
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IF ( gamma_only ) psic(nlm(:)) = CONJG( rhog(:,is) )
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!
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CALL cft3( psic, nr1, nr2, nr3, nrx1, nrx2, nrx3, 1 )
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!
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rhonew(:,is) = psic(:)
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end do
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!
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END DO
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!
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! ... no convergence yet: calculate new potential from
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! ... new estimate of the charge density
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@ -354,8 +379,8 @@ SUBROUTINE electrons()
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!
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CALL write_rho( rho, nspin )
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!
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! ... convergence reached: store V(out)-V(in) in vnew
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! ... Used to correct the forces
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! ... convergence reached: store V(out)-V(in) in vnew ( used
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! ... to correct the forces )
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!
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CALL v_of_rho( rho, rho_core, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
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nrxx, nl, ngm, gstart, nspin, g, gg, alat, omega, &
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@ -435,8 +460,7 @@ SUBROUTINE electrons()
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!
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END IF
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!
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tcpu = get_clock( 'PWSCF' )
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WRITE( stdout, 9000 ) tcpu
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WRITE( stdout, 9000 ) get_clock( 'PWSCF' )
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!
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IF ( conv_elec ) WRITE( stdout, 9101 )
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!
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@ -789,8 +813,7 @@ SUBROUTINE electrons()
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!
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CALL poolrecover( et, nbnd, nkstot, nks )
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!
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tcpu = get_clock( 'PWSCF' )
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WRITE( stdout, 9000 ) tcpu
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WRITE( stdout, 9000 ) get_clock( 'PWSCF' )
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!
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WRITE( stdout, 9102 )
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!
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