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Merge pull request #326 from Ydrnan/dev-stable-add

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bugfix davidson recontraction + update
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Yann Damour 2024-03-28 10:13:55 +01:00 committed by GitHub
commit 9e29a56ed3
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1 changed files with 17 additions and 5 deletions
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22
src/davidson/diagonalization_hs2_dressed.irp.f
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@ -139,7 +139,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
integer :: iter2, itertot integer :: iter2, itertot
double precision, allocatable :: y(:,:), h(:,:), h_p(:,:), lambda(:), s2(:) double precision, allocatable :: y(:,:), h(:,:), h_p(:,:), lambda(:), s2(:)
real, allocatable :: y_s(:,:) real, allocatable :: y_s(:,:)
double precision, allocatable :: s_(:,:), s_tmp(:,:) double precision, allocatable :: s_(:,:), s_tmp(:,:), prev_y(:,:)
double precision :: diag_h_mat_elem double precision :: diag_h_mat_elem
double precision, allocatable :: residual_norm(:) double precision, allocatable :: residual_norm(:)
character*(16384) :: write_buffer character*(16384) :: write_buffer
@ -288,6 +288,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
h(N_st_diag*itermax,N_st_diag*itermax), & h(N_st_diag*itermax,N_st_diag*itermax), &
! h_p(N_st_diag*itermax,N_st_diag*itermax), & ! h_p(N_st_diag*itermax,N_st_diag*itermax), &
y(N_st_diag*itermax,N_st_diag*itermax), & y(N_st_diag*itermax,N_st_diag*itermax), &
prev_y(N_st_diag*itermax,N_st_diag*itermax), &
s_(N_st_diag*itermax,N_st_diag*itermax), & s_(N_st_diag*itermax,N_st_diag*itermax), &
s_tmp(N_st_diag*itermax,N_st_diag*itermax), & s_tmp(N_st_diag*itermax,N_st_diag*itermax), &
residual_norm(N_st_diag), & residual_norm(N_st_diag), &
@ -301,6 +302,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
s_ = 0.d0 s_ = 0.d0
s_tmp = 0.d0 s_tmp = 0.d0
prev_y = 0.d0
do i = 1, N_st_diag*itermax
prev_y(i,i) = 1d0
enddo
ASSERT (N_st > 0) ASSERT (N_st > 0)
ASSERT (N_st_diag >= N_st) ASSERT (N_st_diag >= N_st)
@ -479,6 +484,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
if (info > 0) then if (info > 0) then
! Numerical errors propagate. We need to reduce the number of iterations ! Numerical errors propagate. We need to reduce the number of iterations
itermax = iter-1 itermax = iter-1
! eigenvectors of the previous iteration
y = prev_y
shift2 = shift2 - N_st_diag
exit exit
endif endif
@ -553,7 +562,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
do l = 1, N_st do l = 1, N_st
do k = 1, N_st_diag do k = 1, N_st_diag
do i = 1, sze do i = 1, sze
overlp(k+j-1,l) += U(i,l) * U(i,shift2+k) overlp(k+j-1,l) += u_in(i,l) * U(i,shift2+k)
enddo enddo
enddo enddo
enddo enddo
@ -576,7 +585,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
enddo enddo
! Maximum overlap ! Maximum overlap
if (dabs(overlp(k,l)) > omax .and. .not. used .and. state_ok(k)) then if ((dabs(overlp(k,l)) > omax) .and. (.not. used) .and. state_ok(k)) then
omax = dabs(overlp(k,l)) omax = dabs(overlp(k,l))
idx = k idx = k
endif endif
@ -615,6 +624,9 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
endif endif
enddo enddo
! Swapped eigenvectors
prev_y = y
! if (state_following) then ! if (state_following) then
! !
! overlap = -1.d0 ! overlap = -1.d0
@ -677,7 +689,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
do i=1,sze do i=1,sze
U(i,shift2+k) = & U(i,shift2+k) = &
(lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) & (lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
/max(H_jj(i) - lambda (k),1.d-2) /max(dabs(H_jj(i) - lambda (k)),1.d-2) * dsign(1d0,H_jj(i) - lambda (k))
enddo enddo
if (k <= N_st) then if (k <= N_st) then
@ -792,7 +804,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
residual_norm, & residual_norm, &
U, overlap, & U, overlap, &
h, y_s, S_d, & h, y_s, S_d, &
y, s_, s_tmp, & y, s_, s_tmp, prev_y, &
lambda & lambda &
) )
FREE nthreads_davidson FREE nthreads_davidson