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avg number of iteration in ppcg computed properly

This commit is contained in:
Stefano de Gironcoli 2018-07-26 12:44:32 +02:00
parent e177dce7da
commit 203126fd44
2 changed files with 13 additions and 9 deletions
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10
KS_Solvers/PPCG/ppcg_gamma.f90
View File

@ -1,7 +1,7 @@
!
SUBROUTINE ppcg_gamma( h_psi, s_psi, overlap, precondition, &
npwx, npw, nbnd, psi, e, btype, &
ethr, maxter, notconv, ppcg_iter, sbsize, rr_step, scf_iter)
ethr, maxter, notconv, avg_iter, sbsize, rr_step, scf_iter)
!
!----------------------------------------------------------------------------
!
@ -34,7 +34,8 @@ SUBROUTINE ppcg_gamma( h_psi, s_psi, overlap, precondition, &
REAL (DP), INTENT(IN) :: precondition(npw), ethr
! the diagonal preconditioner
! the convergence threshold for eigenvalues
INTEGER, INTENT(OUT) :: notconv, ppcg_iter
INTEGER, INTENT(OUT) :: notconv
REAL(DP), INTENT(OUT) :: avg_iter
! number of notconverged elements
! number of iterations in PPCG
INTEGER, INTENT(IN) :: sbsize, rr_step ! sub-block size (num. of vectors in sub-blocks)
@ -151,6 +152,7 @@ SUBROUTINE ppcg_gamma( h_psi, s_psi, overlap, precondition, &
IF ( gstart == 2 ) psi(1,1:nbnd) = CMPLX( DBLE( psi(1,1:nbnd) ), 0.D0, kind=DP)
CALL h_psi( npwx, npw, nbnd, psi, hpsi )
if (overlap) CALL s_psi( npwx, npw, nbnd, psi, spsi)
avg_iter = 1.d0
call cpu_time(tspmv1)
tspmv = tspmv + (tspmv1 - tspmv0)
!
@ -263,6 +265,7 @@ SUBROUTINE ppcg_gamma( h_psi, s_psi, overlap, precondition, &
CALL s_psi( npwx, npw, nact, buffer1, buffer )
sw(:,act_idx(1:nact)) = buffer(:,1:nact)
end if
avg_iter = avg_iter + nact/dble(nbnd)
call cpu_time(tspmv1)
tspmv = tspmv + (tspmv1 - tspmv0)
!
@ -808,11 +811,10 @@ SUBROUTINE ppcg_gamma( h_psi, s_psi, overlap, precondition, &
!
! E.V. notconv issue comment
notconv = 0 ! nact
ppcg_iter = total_iter
!
IF (print_info >= 1) THEN
WRITE(stdout, *) '-----------PPCG result summary ... ----------------'
WRITE(stdout, '("ppcg_iter: ", I5, ", notconv: ", I5)'), ppcg_iter, notconv
WRITE(stdout, '("avg_iter: ", f6.2, ", notconv: ", I5)'), avg_iter, notconv
CALL flush( stdout )
END IF
!

12
KS_Solvers/PPCG/ppcg_k.f90
View File

@ -1,7 +1,7 @@
!
SUBROUTINE ppcg_k( h_psi, s_psi, overlap, precondition, &
npwx, npw, nbnd, psi, e, btype, &
ethr, maxter, notconv, ppcg_iter, sbsize, rr_step, scf_iter)
ethr, maxter, notconv, avg_iter, sbsize, rr_step, scf_iter)
!
!----------------------------------------------------------------------------
!
@ -34,9 +34,10 @@ SUBROUTINE ppcg_k( h_psi, s_psi, overlap, precondition, &
REAL (DP), INTENT(IN) :: precondition(npw), ethr
! the diagonal preconditioner
! the convergence threshold for eigenvalues
INTEGER, INTENT(OUT) :: notconv, ppcg_iter
INTEGER, INTENT(OUT) :: notconv
REAL(DP), INTENT(OUT) :: avg_iter
! number of notconverged elements
! number of iterations in PPCG
! average number of iterations in PPCG
INTEGER, INTENT(IN) :: sbsize, rr_step ! sub-block size (num. of vectors in sub-blocks)
! ...to be used in PPCG block splitting. by default, sbsize=1
! run the Rayleigh Ritz procedure every rr_step
@ -150,6 +151,7 @@ SUBROUTINE ppcg_k( h_psi, s_psi, overlap, precondition, &
IF ( gstart == 2 ) psi(1,1:nbnd) = CMPLX( DBLE( psi(1,1:nbnd) ), 0.D0, kind=DP)
CALL h_psi( npwx, npw, nbnd, psi, hpsi )
if (overlap) CALL s_psi( npwx, npw, nbnd, psi, spsi)
avg_iter = 1.d0
call cpu_time(tspmv1)
tspmv = tspmv + (tspmv1 - tspmv0)
!
@ -259,6 +261,7 @@ SUBROUTINE ppcg_k( h_psi, s_psi, overlap, precondition, &
CALL s_psi( npwx, npw, nact, buffer1, buffer )
sw(:,act_idx(1:nact)) = buffer(:,1:nact)
end if
avg_iter = avg_iter + nact/dble(nbnd)
call cpu_time(tspmv1)
tspmv = tspmv + (tspmv1 - tspmv0)
!
@ -792,11 +795,10 @@ SUBROUTINE ppcg_k( h_psi, s_psi, overlap, precondition, &
!
! E.V. notconv issue comment
notconv = 0 ! nact
ppcg_iter = total_iter
!
IF (print_info >= 1) THEN
WRITE(stdout, *) '-----------PPCG result summary ... ----------------'
WRITE(stdout, '("ppcg_iter: ", I5, ", notconv: ", I5)'), ppcg_iter, notconv
WRITE(stdout, '("avg_iter: ", f6.2, ", notconv: ", I5)'), avg_iter, notconv
CALL flush( stdout )
END IF
!