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Add prediagonalization with paro in c_bands

This commit is contained in:
Elena De Paoli 2020-12-09 16:14:10 +01:00 committed by Pietro Delugas
parent 738a8dfd68
commit 6ab17ae76a
1 changed files with 65 additions and 2 deletions
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67
PW/src/c_bands.f90
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@ -464,12 +464,42 @@ SUBROUTINE diag_bands( iter, ik, avg_iter )
!
ntry = 0
!
CALL using_h_diag(2);
!
RMM_loop : DO
!
lrot = ( iter == 1 .AND. ntry == 0 )
!
IF ( .NOT. lrot ) THEN
!edp
! IF ( .NOT. lrot ) THEN
IF (lrot .AND. .NOT. lscf ) THEN
!
! CALL using_h_diag(2);
CALL using_h_diag(0); CALL using_g2kin(0);
FORALL( ig = 1 : npw )
h_diag(ig,1) = 1.D0 + g2kin(ig) + SQRT( 1.D0 + ( g2kin(ig) - 1.D0 )**2 )
END FORALL
!
IF (.not. use_gpu) THEN
!
CALL using_evc(1); CALL using_et(1); CALL using_h_diag(0) !precontidtion has intent(in)
CALL ppcg_gamma( h_psi, s_psi, okvan, h_diag, &
npwx, npw, nbnd, evc, et(1,ik), btype(1,ik), &
0.1d0*ethr, max_ppcg_iter, notconv, ppcg_iter, sbsize , rrstep, iter )
!
ELSE
!
CALL using_evc_d(1); CALL using_et_d(1); CALL using_h_diag_d(0) ! precontidtion has intent(in)
CALL ppcg_gamma_gpu( h_psi_gpu, s_psi_gpu, okvan, h_diag_d, &
npwx, npw, nbnd, evc_d, et_d(1,ik), btype(1,ik), &
0.1d0*ethr, max_ppcg_iter, notconv, ppcg_iter, sbsize , rrstep, iter )
!
END IF
!
avg_iter = avg_iter + ppcg_iter
!
ELSE IF ( .NOT. lrot ) THEN
!***
!
IF (.not. use_gpu) THEN
CALL using_evc(1); CALL using_et(1); !precontidtion has intent(in)
@ -797,11 +827,44 @@ SUBROUTINE diag_bands( iter, ik, avg_iter )
!
ntry = 0
!
CALL using_h_diag(2);
!
RMM_loop : DO
!
lrot = ( iter == 1 .AND. ntry == 0 )
!
IF ( .NOT. lrot ) THEN
!edp
! IF ( .NOT. lrot ) THEN
IF (lrot .AND. .NOT. lscf ) THEN
!
CALL using_h_diag(0); CALL using_g2kin(0);
h_diag = 1.D0
FORALL( ig = 1 : npwx )
h_diag(ig,:) = 1.D0 + g2kin(ig) + SQRT( 1.D0 + ( g2kin(ig) - 1.D0 )**2 )
END FORALL
!
! IF (.not. use_gpu) THEN
!
CALL using_evc(1); CALL using_et(1); CALL using_h_diag(0) !precontidtion has intent(in)
CALL ppcg_k( h_psi, s_psi, okvan, h_diag, &
npwx, npw, nbnd, evc, et(1,ik), btype(1,ik), &
0.1d0*ethr, max_ppcg_iter, notconv, ppcg_iter, sbsize , rrstep, iter )
!
avg_iter = avg_iter + ppcg_iter
!
! ELSE
! !
! CALL using_evc_d(1); CALL using_et_d(1); CALL using_h_diag_d(0) ! precontidtion has intent(in)
! CALL ppcg_k_gpu( h_psi_gpu, s_psi_gpu, okvan, h_diag_d, &
! npwx, npw, nbnd, evc_d, et_d(1,ik), btype(1,ik), &
! 0.1d0*ethr, max_ppcg_iter, notconv, ppcg_iter, sbsize , rrstep, iter )
!
! avg_iter = avg_iter + ppcg_iter
!
! END IF
!
ELSE IF ( .NOT. lrot ) THEN
!***
!
IF ( .not. use_gpu ) THEN
CALL using_evc(1); CALL using_et(1); !precontidtion has intent(in)