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Better Davidson parallelization

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This commit is contained in:
Anthony Scemama 2016-07-13 01:12:05 +02:00
parent 0c30dc29d3
commit 4c436783ce
1 changed files with 16 additions and 8 deletions
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24
src/Determinants/davidson.irp.f
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@ -492,34 +492,42 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
! --------------------------------------------------
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(k,i,l,iter2) SHARED(U,W,R,y,iter,lambda,N_st,sze)
!$OMP PRIVATE(k,i,l,iter2) &
!$OMP SHARED(U,W,R,y,iter,lambda,N_st,sze,to_print, &
!$OMP residual_norm,nuclear_repulsion)
do k=1,N_st
!$OMP DO
do i=1,sze
U(i,k,iter+1) = 0.d0
W(i,k,iter+1) = 0.d0
enddo
!$OMP END DO
do iter2=1,iter
do l=1,N_st
do iter2=1,iter
!$OMP DO
do i=1,sze
U(i,k,iter+1) = U(i,k,iter+1) + U(i,l,iter2)*y(l,iter2,k,1)
W(i,k,iter+1) = W(i,k,iter+1) + W(i,l,iter2)*y(l,iter2,k,1)
enddo
!$OMP END DO NOWAIT
enddo
enddo
!$OMP END DO
enddo
!$OMP END PARALLEL
! Compute residual vector
! -----------------------
! Compute residual vector
! -----------------------
do k=1,N_st
!$OMP DO
do i=1,sze
R(i,k) = lambda(k) * U(i,k,iter+1) - W(i,k,iter+1)
enddo
!$OMP END DO
!$OMP SINGLE
residual_norm(k) = u_dot_u(R(1,k),sze)
to_print(1,k) = lambda(k) + nuclear_repulsion
to_print(2,k) = residual_norm(k)
!$OMP END SINGLE
enddo
!$OMP END PARALLEL
write(iunit,'(X,I3,X,100(X,F16.10,X,E16.6))') iter, to_print(:,1:N_st)
call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)