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quantum-espresso
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Small speed-up of the first diagonalisation (this at each ionic step). 

C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1639 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sbraccia 2005-02-11 13:06:08 +00:00
parent 159d490f48
commit 059ffd302b
3 changed files with 170 additions and 95 deletions
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84
Modules/control_flags.f90
View File

@ -196,52 +196,52 @@
!
!
REAL(KIND=DP), PUBLIC :: &
mixing_beta, &! the mixing parameter
tr2, &! the convergence threshold for potential
upscale, &! maximum reduction of convergence threshold
ethr, &! the convergence threshold for eigenvalues
alpha0, &! the mixing parameters for the extrapolation
beta0 ! of the starting potential
mixing_beta, &! the mixing parameter
tr2, &! the convergence threshold for potential
upscale, &! maximum reduction of convergence threshold
ethr, &! the convergence threshold for eigenvalues
alpha0, &! the mixing parameters for the extrapolation
beta0 ! of the starting potential
!
INTEGER, PUBLIC :: &
ngm0, &! used in mix_rho
niter, &! the maximum number of iteration
nmix, &! the number of iteration kept in the history
imix, &! the type of mixing (0=plain,1=TF,2=local-TF)
! iprint, &! the interval between full writing of results
iverbosity, &! type of printing ( 0 few, 1 all )
david, &! used on Davidson diagonalization
nstep, &! number of minimization steps
istep, &! current minimization step
isolve, &! Davidson or CG diagonalization
modenum, &! for single mode phonon calculation
max_cg_iter, &! maximum number of iterations in a CG di
diis_buff, &! dimension of the buffer in diis
diis_ndim, &! dimension of reduced basis in DIIS
history, &! number of old steps available for potential updating
pot_order, &! type of potential updating ( see update_pot )
wfc_order ! type of wavefunctions updating ( see update_pot )
ngm0, &! used in mix_rho
niter, &! the maximum number of iteration
nmix, &! the number of iteration kept in the history
imix, &! the type of mixing (0=plain,1=TF,2=local-TF)
iverbosity, &! type of printing ( 0 few, 1 all )
david, &! used on Davidson diagonalization
nstep, &! number of minimization steps
istep, &! current minimization step
isolve, &! Davidson or CG diagonalization
modenum, &! for single mode phonon calculation
max_cg_iter, &! maximum number of iterations in a CG di
diis_buff, &! dimension of the buffer in diis
diis_ndim, &! dimension of reduced basis in DIIS
history, &! number of old steps available for potential updating
pot_order, &! type of potential updating ( see update_pot )
wfc_order ! type of wavefunctions updating ( see update_pot )
!
LOGICAL, PUBLIC :: &
lfixatom, &! if .TRUE. some atom is kept fixed
lscf, &! if .TRUE. the calculation is selfconsistent
lbfgs, &! if .TRUE. the calculation is a relaxation based on new BFGS scheme
loldbfgs, &! if .TRUE. the calculation is a bfgs-type relaxation based on the old scheme
lmd, &! if .TRUE. the calculation is a dynamics
lpath, &! if .TRUE. the calculation is a path optimizations
lneb, &! if .TRUE. the calculation is NEB dynamics
lsmd, &! if .TRUE. the calculation is string dynamics
lwf, &! if .TRUE. the calculation is with wannier functions
lphonon, &! if .TRUE. the calculation is phonon
lraman, &! if .TRUE. the calculation is raman
lconstrain, &! if .TRUE. the calculation is constraint
ldamped, &! if .TRUE. the calculation is a damped dynamics
conv_elec, &! if .TRUE. electron convergence has been reached
conv_ions, &! if .TRUE. ionic convergence has been reached
nosym, &! if .TRUE. no symmetry is used
noinv = .FALSE., &! if .TRUE. eliminates inversion symmetry
restart, &! if .TRUE. restart from results of a preceding run
reduce_io ! if .TRUE. reduce the I/O to the strict minimum
lfixatom, &! if .TRUE. some atom is kept fixed
lscf, &! if .TRUE. the calculation is selfconsistent
lbfgs, &! if .TRUE. the calculation is a relaxation based on new BFGS scheme
loldbfgs, &! if .TRUE. the calculation is a bfgs-type relaxation based on the old scheme
lmd, &! if .TRUE. the calculation is a dynamics
lpath, &! if .TRUE. the calculation is a path optimizations
lneb, &! if .TRUE. the calculation is NEB dynamics
lsmd, &! if .TRUE. the calculation is string dynamics
lwf, &! if .TRUE. the calculation is with wannier functions
lphonon, &! if .TRUE. the calculation is phonon
lraman, &! if .TRUE. the calculation is raman
lconstrain, &! if .TRUE. the calculation is constraint
ldamped, &! if .TRUE. the calculation is a damped dynamics
conv_elec, &! if .TRUE. electron convergence has been reached
conv_ions, &! if .TRUE. ionic convergence has been reached
nosym, &! if .TRUE. no symmetry is used
noinv = .FALSE., &! if .TRUE. eliminates inversion symmetry
restart, &! if .TRUE. restart from results of a preceding run
reduce_io, &! if .TRUE. reduce the I/O to the strict minimum
wg_setted = .FALSE.
!
INTEGER :: ortho_max = 0 ! maximum number of iterations in routine ortho

168
PW/c_bands.f90
View File

@ -34,7 +34,7 @@ SUBROUTINE c_bands( iter, ik_, dr2 )
USE wvfct, ONLY : g2kin, wg, nbndx, et, nbnd, npwx, igk, &
npw
USE control_flags, ONLY : diis_ndim, istep, ethr, lscf, max_cg_iter, &
isolve, reduce_io
isolve, reduce_io, wg_setted
USE ldaU, ONLY : lda_plus_u, swfcatom
USE scf, ONLY : vltot
USE lsda_mod, ONLY : current_spin, lsda, isk
@ -86,15 +86,19 @@ SUBROUTINE c_bands( iter, ik_, dr2 )
!
! ... allocate arrays
!
IF (noncolin) THEN
IF ( noncolin ) THEN
!
ALLOCATE( h_diag_nc( npwx, npol ) )
ALLOCATE( s_diag_nc( npwx, npol ) )
!
ELSE
!
ALLOCATE( h_diag( npwx ) )
ALLOCATE( s_diag( npwx ) )
!
END IF
ALLOCATE( btype( nbnd ) )
!
ALLOCATE( btype( nbnd ) )
!
IF ( gamma_only ) THEN
!
@ -108,13 +112,17 @@ SUBROUTINE c_bands( iter, ik_, dr2 )
!
! ... deallocate arrays
!
IF (noncolin) THEN
IF ( noncolin ) THEN
!
DEALLOCATE( s_diag_nc )
DEALLOCATE( h_diag_nc )
!
ELSE
!
DEALLOCATE( s_diag )
DEALLOCATE( h_diag )
ENDIF
!
END IF
!
DEALLOCATE( btype )
!
@ -216,8 +224,10 @@ SUBROUTINE c_bands( iter, ik_, dr2 )
IF ( qcutz > 0.D0 ) THEN
!
DO ig = 1, npw
!
g2kin(ig) = g2kin(ig) + qcutz * &
( 1.D0 + erf( (g2kin(ig) - ecfixed ) / q2sigma ) )
!
END DO
!
END IF
@ -227,7 +237,7 @@ SUBROUTINE c_bands( iter, ik_, dr2 )
! ... a band is considered empty when its occupation is less
! ... than 1.0 % ( the occupation is known after the first step )
!
IF ( iter > 1 ) WHERE( wg(:,ik) < 0.01D0 ) btype(:) = 0
IF ( wg_setted ) WHERE( wg(:,ik) < 0.01D0 ) btype(:) = 0
!
IF ( isolve == 2 ) THEN
!
@ -330,7 +340,6 @@ SUBROUTINE c_bands( iter, ik_, dr2 )
!
END SUBROUTINE c_bands_gamma
!
!
!-----------------------------------------------------------------------
SUBROUTINE c_bands_k()
!-----------------------------------------------------------------------
@ -353,16 +362,20 @@ SUBROUTINE c_bands( iter, ik_, dr2 )
! ... here the local variables
!
REAL(KIND=DP) :: cg_iter
! number of iteration in CG
! number of iteration in DIIS
! number of iteration in CG
! number of iteration in DIIS
INTEGER :: ipol
!
! ... becp contains <beta|psi> - used in h_psi and s_psi
!
IF (noncolin) THEN
IF ( noncolin ) THEN
!
ALLOCATE( becp_nc( nkb, npol, nbnd ) )
!
ELSE
!
ALLOCATE( becp( nkb, nbnd ) )
!
END IF
!
! ... allocate specific array for DIIS
@ -423,12 +436,16 @@ SUBROUTINE c_bands( iter, ik_, dr2 )
!
! ... read in wavefunctions from the previous iteration
!
IF (noncolin) THEN
IF ( noncolin ) THEN
!
IF ( nks > 1 .OR. .NOT. reduce_io ) &
CALL davcio( evc_nc, nwordwfc, iunwfc, ik, -1 )
!
ELSE
!
IF ( nks > 1 .OR. .NOT. reduce_io ) &
CALL davcio( evc, nwordwfc, iunwfc, ik, -1 )
!
END IF
!
! ... Needed for LDA+U
@ -441,12 +458,15 @@ SUBROUTINE c_bands( iter, ik_, dr2 )
( xk(2,ik) + g(2,igk(1:npw)) )**2 + &
( xk(3,ik) + g(3,igk(1:npw)) )**2 ) * tpiba2
!
!
IF ( qcutz > 0.D0 ) THEN
!
DO ig = 1, npw
g2kin (ig) = g2kin(ig) + qcutz * &
( 1.D0 + erf( ( g2kin(ig) - ecfixed ) / q2sigma ) )
!
g2kin(ig) = g2kin(ig) + qcutz * &
( 1.D0 + erf( ( g2kin(ig) - ecfixed ) / q2sigma ) )
!
END DO
!
END IF
!
btype(:) = 1
@ -454,7 +474,7 @@ SUBROUTINE c_bands( iter, ik_, dr2 )
! ... a band is considered empty when its occupation is less
! ... than 1.0 % ( the occupation is known after the first step )
!
IF ( iter > 1 ) WHERE( wg(:,ik) < 0.01D0 ) btype(:) = 0
IF ( wg_setted ) WHERE( wg(:,ik) < 0.01D0 ) btype(:) = 0
!
IF ( isolve == 1 ) THEN
!
@ -462,13 +482,19 @@ SUBROUTINE c_bands( iter, ik_, dr2 )
!
! ... h_diag is the precondition matrix
!
IF (noncolin) THEN
DO ipol=1,npol
IF ( noncolin ) THEN
!
DO ipol = 1, npol
!
h_diag_nc(1:npw,ipol) = MAX( 1.D0, g2kin(1:npw) )
ENDDO
!
END DO
!
ELSE
!
h_diag(1:npw) = MAX( 1.D0, g2kin(1:npw) )
ENDIF
!
END IF
!
ntry = 0
!
@ -476,23 +502,33 @@ SUBROUTINE c_bands( iter, ik_, dr2 )
!
IF ( iter /= 1 .OR. istep /= 1 .OR. ntry > 0 ) THEN
!
IF (noncolin) THEN
CALL cinitcgg_nc(npwx,npw,nbnd,nbnd,evc_nc, &
evc_nc,et(1,ik),okvan,npol)
IF ( noncolin ) THEN
!
CALL cinitcgg_nc( npwx, npw, nbnd, nbnd, evc_nc, &
evc_nc, et(1,ik), okvan, npol )
!
ELSE
!
CALL cinitcgg( npwx, npw, nbnd, nbnd, evc, evc, et(1,ik) )
!
END IF
!
avg_iter = avg_iter + 1.D0
!
END IF
!
IF (noncolin) THEN
CALL ccgdiagg_nc(npwx,npw,nbnd,evc_nc,et(1,ik),h_diag_nc, &
ethr,max_cg_iter,.NOT.lscf,notconv,cg_iter,npol)
IF ( noncolin ) THEN
!
CALL ccgdiagg_nc( npwx, npw, nbnd, evc_nc, et(1,ik), &
h_diag_nc, ethr, max_cg_iter, &
.NOT. lscf, notconv, cg_iter, npol )
!
ELSE
CALL ccgdiagg( npwx, npw, nbnd, evc, et(1,ik), h_diag, &
ethr,max_cg_iter,.NOT.lscf,notconv,cg_iter )
!
CALL ccgdiagg( npwx, npw, nbnd, evc, et(1,ik), &
h_diag, ethr, max_cg_iter, .NOT. lscf, &
notconv, cg_iter )
!
END IF
!
avg_iter = avg_iter + cg_iter
@ -501,12 +537,16 @@ SUBROUTINE c_bands( iter, ik_, dr2 )
! ... iterative diagonalization of the next scf iteration
! ... and for rho calculation
!
IF (noncolin) THEN
IF ( noncolin ) THEN
!
IF ( nks > 1 .OR. .NOT. reduce_io ) &
CALL davcio( evc_nc, nwordwfc, iunwfc, ik, 1 )
!
ELSE
!
IF ( nks > 1 .OR. .NOT. reduce_io ) &
CALL davcio( evc, nwordwfc, iunwfc, ik, 1 )
!
END IF
!
ntry = ntry + 1
@ -521,12 +561,18 @@ SUBROUTINE c_bands( iter, ik_, dr2 )
!
! ... RMM-DIIS method
!
IF (noncolin) THEN
DO ipol=1,npol
IF ( noncolin ) THEN
!
DO ipol = 1, npol
!
h_diag_nc(1:npw,ipol) = g2kin(1:npw) + v_of_0
ENDDO
!
END DO
!
ELSE
!
h_diag(1:npw) = g2kin(1:npw) + v_of_0
!
END IF
!
CALL usnldiag( h_diag_nc, s_diag_nc )
@ -535,13 +581,17 @@ SUBROUTINE c_bands( iter, ik_, dr2 )
!
RMMDIIS_loop: DO
!
IF (noncolin) THEN
CALL cdiisg_nc( npw, npwx, nbnd, diis_ndim, evc_nc, &
et(1,ik), ethr, btype, notconv, diis_iter, iter, npol)
!
IF ( noncolin ) THEN
!
CALL cdiisg_nc( npw, npwx, nbnd, diis_ndim, &
evc_nc, et(1,ik), ethr, btype, &
notconv, diis_iter, iter, npol )
!
ELSE
!
CALL cdiisg( npw, npwx, nbnd, evc, &
et(1,ik), btype, notconv, diis_iter, iter )
et(1,ik), btype, notconv, diis_iter, iter )
!
END IF
!
avg_iter = avg_iter + diis_iter
@ -550,12 +600,16 @@ SUBROUTINE c_bands( iter, ik_, dr2 )
! ... iterative diagonalization of the next scf iteration
! ... and for rho calculation
!
IF (noncolin) THEN
IF ( noncolin ) THEN
!
IF ( nks > 1 .OR. .NOT. reduce_io ) &
CALL davcio( evc_nc, nwordwfc, iunwfc, ik, 1 )
!
ELSE
!
IF ( nks > 1 .OR. .NOT. reduce_io ) &
CALL davcio( evc, nwordwfc, iunwfc, ik, 1 )
!
END IF
!
ntry = ntry + 1
@ -574,27 +628,38 @@ SUBROUTINE c_bands( iter, ik_, dr2 )
! ... hamiltonian used in g_psi to evaluate the correction
! ... to the trial eigenvectors
!
IF (noncolin) THEN
DO ipol=1,npol
IF ( noncolin ) THEN
!
DO ipol = 1, npol
!
h_diag_nc(1:npw,ipol) = g2kin(1:npw) + v_of_0
ENDDO
!
END DO
!
CALL usnldiag_nc( h_diag_nc, s_diag_nc )
!
ELSE
!
h_diag(1:npw) = g2kin(1:npw) + v_of_0
!
CALL usnldiag( h_diag, s_diag )
!
END IF
!
!
ntry = 0
!
david_loop: DO
!
IF (noncolin) THEN
IF ( noncolin ) THEN
!
CALL cegterg_nc( npw, npwx, nbnd, nbndx, evc_nc, ethr, &
okvan, et(1,ik), notconv, dav_iter, npol )
okvan, et(1,ik), notconv, dav_iter, npol )
!
ELSE
!
CALL cegterg( npw, npwx, nbnd, nbndx, evc, ethr, &
okvan, et(1,ik), btype, notconv, dav_iter )
okvan, et(1,ik), btype, notconv, dav_iter )
!
END IF
!
avg_iter = avg_iter + dav_iter
@ -603,12 +668,16 @@ SUBROUTINE c_bands( iter, ik_, dr2 )
! ... iterative diagonalization of the next scf iteration
! ... and for rho calculation
!
IF (noncolin) THEN
IF ( noncolin ) THEN
!
IF ( nks > 1 .OR. .NOT. reduce_io ) &
CALL davcio( evc_nc, nwordwfc, iunwfc, ik, 1 )
!
ELSE
!
IF ( nks > 1 .OR. .NOT. reduce_io ) &
CALL davcio( evc, nwordwfc, iunwfc, ik, 1 )
!
END IF
!
ntry = ntry + 1
@ -646,17 +715,20 @@ SUBROUTINE c_bands( iter, ik_, dr2 )
!
! ... deallocate work space
!
IF (noncolin) THEN
IF ( noncolin ) THEN
!
DEALLOCATE( becp_nc )
!
ELSE
!
DEALLOCATE( becp )
!
END IF
!
RETURN
!
END SUBROUTINE c_bands_k
!
!
!-----------------------------------------------------------------------
FUNCTION test_exit_cond()
!-----------------------------------------------------------------------

3
PW/sum_band.f90
View File

@ -39,6 +39,7 @@ SUBROUTINE sum_band()
USE noncollin_module, ONLY : noncolin, npol
USE spin_orb, ONLY : lspinorb, domag, fcoef
USE wvfct, ONLY : nbnd, npwx, npw, igk, wg, et
USE control_flags, ONLY : wg_setted
USE mp_global, ONLY : intra_image_comm, me_image, &
root_image, npool, my_pool_id
USE mp, ONLY : mp_bcast
@ -117,6 +118,8 @@ SUBROUTINE sum_band()
!
END IF
!
wg_setted = .TRUE.
!
! ... Needed for LDA+U
!
IF ( lda_plus_u ) CALL new_ns()