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Davidson slow but working

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This commit is contained in:
Anthony Scemama 2016-09-23 19:12:15 +02:00
parent 0d8bbad750
commit 7851bfa8f3
2 changed files with 90 additions and 26 deletions
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115
src/Davidson/diagonalization.irp.f
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@ -380,31 +380,32 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
! ===================
converged = .False.
do k=N_st+1,N_st_diag
do i=1,sze
call RANDOM_NUMBER(u_in(i,k))
u_in(i,k) = u_in(i,k) - 0.5d0
enddo
! Gram-Schmidt
! ------------
call dgemv('T',sze,k-1,1.d0,u_in,size(u_in,1), &
u_in(1,k),1,0.d0,c,1)
call dgemv('N',sze,k-1,-1.d0,u_in,size(u_in,1), &
c,1,1.d0,u_in(1,k),1)
call normalize( u_in(1,k), sze )
enddo
do while (.not.converged)
do k=1,N_st
do k=1,N_st_diag
do i=1,sze
U(i,k,1) = u_in(i,k)
enddo
enddo
do k=N_st+1,N_st_diag
do i=1,sze
call RANDOM_NUMBER(U(i,k,1))
U(i,k,1) = U(i,k,1) - 0.5d0
enddo
enddo
! Compute overlap matrix Ut.U to orthonormalize U
! -----------------------------------------------
call DGEMM('T','N', N_st_diag, N_st_diag, sze, &
1.d0, U(1,1,1), size(U,1), U(1,1,1), size(U,1), &
0.d0, overlap, size(overlap,1))
call ortho_lowdin(overlap,size(overlap,1),N_st_diag,U,size(U,1),sze)
do iter=1,davidson_sze_max-1
! Compute |W_k> = \sum_i |i><i|H|u_k>
@ -416,10 +417,25 @@ 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>
! -------------------------------------------
!
! do l=1,N_st_diag
! do k=1,N_st_diag
! do iter2=1,iter-1
! h(k,iter2,l,iter) = u_dot_v(U(1,k,iter2),W(1,l,iter),sze)
! h(k,iter,l,iter2) = h(k,iter2,l,iter)
! enddo
! enddo
! do k=1,l
! h(k,iter,l,iter) = u_dot_v(U(1,k,iter),W(1,l,iter),sze)
! h(l,iter,k,iter) = h(k,iter,l,iter)
! enddo
! enddo
call dgemm('T','N', N_st_diag*iter, N_st_diag, sze, &
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))
! Diagonalize h
! -------------
call lapack_diag(lambda,y,h,N_st_diag*davidson_sze_max,N_st_diag*iter)
@ -427,10 +443,27 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
! Express eigenvectors of h in the determinant basis
! --------------------------------------------------
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))
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))
do k=1,N_st_diag
do i=1,sze
U(i,k,iter+1) = 0.d0
W(i,k,iter+1) = 0.d0
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
! 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))
! 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))
! Compute residual vector
! -----------------------
@ -452,7 +485,6 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
exit
endif
! Davidson step
! -------------
@ -466,14 +498,33 @@ 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 iter2=1,iter
! do l=1,N_st_diag
! c(1) = u_dot_v(U(1,k,iter+1),U(1,l,iter2),sze)
! do i=1,sze
! U(i,k,iter+1) = U(i,k,iter+1) - c(1) * U(i,l,iter2)
! enddo
! enddo
! enddo
call dgemv('T',sze,N_st_diag*iter,1.d0,U,size(U,1), &
U(1,k,iter+1),1,0.d0,c,1)
call dgemv('N',sze,N_st_diag*iter,-1.d0,U,size(U,1), &
c,1,1.d0,U(1,k,iter+1),1)
call dgemv('T',sze,N_st_diag,1.d0,U(1,1,iter+1),size(U,1), &
! do l=1,k-1
! c(1) = u_dot_v(U(1,k,iter+1),U(1,l,iter+1),sze)
! do i=1,sze
! U(i,k,iter+1) = U(i,k,iter+1) - c(1) * U(i,l,iter+1)
! enddo
! enddo
call dgemv('T',sze,k-1,1.d0,U(1,1,iter+1),size(U,1), &
U(1,k,iter+1),1,0.d0,c,1)
call dgemv('N',sze,k-1,-1.d0,U(1,1,iter+1),size(U,1), &
c,1,1.d0,U(1,k,iter+1),1)
call normalize( U(1,k,iter+1), sze )
enddo
@ -489,9 +540,21 @@ 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
energies(k) = lambda(k)
enddo
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_in, size(u_in,1))
do k=1,N_st_diag
do i=1,sze
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
! 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, &
! 0.d0, u_in, size(u_in,1))
enddo

1
src/Davidson/parameters.irp.f
View File

@ -13,6 +13,7 @@ BEGIN_PROVIDER [ integer, davidson_sze_max ]
END_DOC
ASSERT (davidson_sze_max <= davidson_iter_max)
davidson_sze_max = max(8,2*N_states_diag)
davidson_sze_max = 3
END_PROVIDER