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Accelerated davidson

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This commit is contained in:
Anthony Scemama 2016-09-25 22:55:07 +02:00
parent 8e47ce1a3c
commit 4d31da34ff
1 changed files with 29 additions and 29 deletions
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54
src/Davidson/diagonalization.irp.f
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@ -388,8 +388,6 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
call random_number(r1) call random_number(r1)
call random_number(r2) call random_number(r2)
u_in(i,k) = dsqrt(-2.d0*dlog(r1))*dcos(dtwo_pi*r2) u_in(i,k) = dsqrt(-2.d0*dlog(r1))*dcos(dtwo_pi*r2)
! call RANDOM_NUMBER(u_in(i,k))
! u_in(i,k) = u_in(i,k) - 0.5d0
enddo enddo
! Gram-Schmidt ! Gram-Schmidt
@ -422,7 +420,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l> ! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
! ------------------------------------------- ! -------------------------------------------
!
! do l=1,N_st_diag ! do l=1,N_st_diag
! do k=1,N_st_diag ! do k=1,N_st_diag
! do iter2=1,iter-1 ! do iter2=1,iter-1
@ -440,7 +438,6 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
1.d0, U, size(U,1), W(1,1,iter), size(W,1), & 1.d0, U, size(U,1), W(1,1,iter), size(W,1), &
0.d0, h(1,1,1,iter), size(h,1)*size(h,2)) 0.d0, h(1,1,1,iter), size(h,1)*size(h,2))
! Diagonalize h ! Diagonalize h
! ------------- ! -------------
call lapack_diag(lambda,y,h,N_st_diag*davidson_sze_max,N_st_diag*iter) call lapack_diag(lambda,y,h,N_st_diag*davidson_sze_max,N_st_diag*iter)
@ -453,21 +450,23 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
U(i,k,iter+1) = 0.d0 U(i,k,iter+1) = 0.d0
W(i,k,iter+1) = 0.d0 W(i,k,iter+1) = 0.d0
enddo enddo
do iter2=1,iter
do l=1,N_st_diag
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
enddo
enddo
enddo enddo
! do k=1,N_st_diag
! do iter2=1,iter
! do l=1,N_st_diag
! 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
! enddo
! enddo
! enddo
! call dgemm('N','N', sze, N_st_diag, N_st_diag*iter, & call dgemm('N','N', sze, N_st_diag, N_st_diag*iter, &
! 1.d0, U, size(U,1), y, size(y,1)*size(y,2), 0.d0, U(1,1,iter+1), size(U,1)) 1.d0, U, size(U,1), y, size(y,1)*size(y,2), 0.d0, U(1,1,iter+1), size(U,1))
! call dgemm('N','N',sze,N_st_diag,N_st_diag*iter, & call dgemm('N','N',sze,N_st_diag,N_st_diag*iter, &
! 1.d0, W, size(W,1), y, size(y,1)*size(y,2), 0.d0, W(1,1,iter+1), size(W,1)) 1.d0, W, size(W,1), y, size(y,1)*size(y,2), 0.d0, W(1,1,iter+1), size(W,1))
! Compute residual vector ! Compute residual vector
@ -544,22 +543,23 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
do k=1,N_st_diag do k=1,N_st_diag
energies(k) = lambda(k) energies(k) = lambda(k)
enddo
do k=1,N_st_diag
do i=1,sze do i=1,sze
u_in(i,k) = 0.d0 u_in(i,k) = 0.d0
do iter2=1,iter
do l=1,N_st_diag
u_in(i,k) += U(i,l,iter2)*y(l,iter2,k,1)
enddo
enddo
enddo enddo
enddo enddo
! do k=1,N_st_diag
! do i=1,sze
! do iter2=1,iter
! do l=1,N_st_diag
! u_in(i,k) += U(i,l,iter2)*y(l,iter2,k,1)
! enddo
! enddo
! enddo
! enddo
! call dgemm('N','N', sze, N_st_diag, N_st_diag*iter, 1.d0, & call dgemm('N','N', sze, N_st_diag, N_st_diag*iter, 1.d0, &
! U, size(U,1), y, N_st_diag*davidson_sze_max, & U, size(U,1), y, N_st_diag*davidson_sze_max, &
! 0.d0, u_in, size(u_in,1)) 0.d0, u_in, size(u_in,1))
enddo enddo