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Better behavior when DSYGV Failed
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This commit is contained in:
Anthony Scemama 2023-10-11 10:24:55 +02:00
parent 999839b839
commit bce700526d
1 changed files with 29 additions and 24 deletions
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53
src/davidson/diagonalization_hs2_dressed.irp.f
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@ -286,7 +286,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
! Small ! Small
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), &
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), &
@ -340,7 +340,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
exit exit
endif endif
do iter=1,itermax-1 iter = 0
do while (iter < itermax-1)
iter += 1
! do iter=1,itermax-1
shift = N_st_diag*(iter-1) shift = N_st_diag*(iter-1)
shift2 = N_st_diag*iter shift2 = N_st_diag*iter
@ -430,30 +433,30 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
call dgemm('T','N', shift2, shift2, sze, & call dgemm('T','N', shift2, shift2, sze, &
1.d0, U, size(U,1), W, size(W,1), & 1.d0, U, size(U,1), W, size(W,1), &
0.d0, h, size(h_p,1)) 0.d0, h, size(h,1))
call dgemm('T','N', shift2, shift2, sze, & call dgemm('T','N', shift2, shift2, sze, &
1.d0, U, size(U,1), U, size(U,1), & 1.d0, U, size(U,1), U, size(U,1), &
0.d0, s_tmp, size(s_tmp,1)) 0.d0, s_tmp, size(s_tmp,1))
! Penalty method ! ! Penalty method
! -------------- ! ! --------------
!
if (s2_eig) then ! if (s2_eig) then
h_p = s_ ! h_p = s_
do k=1,shift2 ! do k=1,shift2
h_p(k,k) = h_p(k,k) - expected_s2 ! h_p(k,k) = h_p(k,k) - expected_s2
enddo ! enddo
if (only_expected_s2) then ! if (only_expected_s2) then
alpha = 0.1d0 ! alpha = 0.1d0
h_p = h + alpha*h_p ! h_p = h + alpha*h_p
else ! else
alpha = 0.0001d0 ! alpha = 0.0001d0
h_p = h + alpha*h_p ! h_p = h + alpha*h_p
endif ! endif
else ! else
h_p = h ! h_p = h
alpha = 0.d0 ! alpha = 0.d0
endif ! endif
! Diagonalize h_p ! Diagonalize h_p
! --------------- ! ---------------
@ -473,8 +476,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
call dsygv(1,'V','U',shift2,y,size(y,1), & call dsygv(1,'V','U',shift2,y,size(y,1), &
s_tmp,size(s_tmp,1), lambda, work,lwork,info) s_tmp,size(s_tmp,1), lambda, work,lwork,info)
deallocate(work) deallocate(work)
if (info /= 0) then if (info > 0) then
stop 'DSYGV Diagonalization failed' ! Numerical errors propagate. We need to reduce the number of iterations
itermax = iter-1
exit
endif endif
! Compute Energy for each eigenvector ! Compute Energy for each eigenvector