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Fix Davidson

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This commit is contained in:
Anthony Scemama 2022-02-04 15:01:08 +01:00
parent d428b721b2
commit 27ef2ff39f
2 changed files with 12 additions and 21 deletions
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23
src/davidson/diagonalization_hcsf_dressed.irp.f
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@ -299,7 +299,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
shift = N_st_diag*(iter-1) shift = N_st_diag*(iter-1)
shift2 = N_st_diag*iter shift2 = N_st_diag*iter
if ((iter > 1).or.(itertot == 1)) then ! if ((iter > 1).or.(itertot == 1)) then
! Compute |W_k> = \sum_i |i><i|H|u_k> ! Compute |W_k> = \sum_i |i><i|H|u_k>
! ----------------------------------- ! -----------------------------------
@ -309,10 +309,10 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
else else
call H_u_0_nstates_openmp(W,U,N_st_diag,sze) call H_u_0_nstates_openmp(W,U,N_st_diag,sze)
endif endif
else ! else
! Already computed in update below ! ! Already computed in update below
continue ! continue
endif ! endif
if (dressing_state > 0) then if (dressing_state > 0) then
@ -508,17 +508,8 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
enddo enddo
! Re-contract U and update W ! Re-contract U
! -------------------------------- ! -------------
call dgemm('N','N', sze_csf, N_st_diag, shift2, 1.d0, &
W_csf, size(W_csf,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
do k=1,N_st_diag
do i=1,sze_csf
W_csf(i,k) = u_in(i,k)
enddo
enddo
call convertWFfromCSFtoDET(N_st_diag,W_csf,W)
call dgemm('N','N', sze_csf, N_st_diag, shift2, 1.d0, & call dgemm('N','N', sze_csf, N_st_diag, shift2, 1.d0, &
U_csf, size(U_csf,1), y, size(y,1), 0.d0, u_in, size(u_in,1)) U_csf, size(U_csf,1), y, size(y,1), 0.d0, u_in, size(u_in,1))

10
src/davidson/diagonalization_hs2_dressed.irp.f
View File

@ -349,7 +349,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
shift = N_st_diag*(iter-1) shift = N_st_diag*(iter-1)
shift2 = N_st_diag*iter shift2 = N_st_diag*iter
if ((iter > 1).or.(itertot == 1)) then ! if ((iter > 1).or.(itertot == 1)) then
! Compute |W_k> = \sum_i |i><i|H|u_k> ! Compute |W_k> = \sum_i |i><i|H|u_k>
! ----------------------------------- ! -----------------------------------
@ -359,10 +359,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
call H_S2_u_0_nstates_openmp(W(1,shift+1),S_d,U(1,shift+1),N_st_diag,sze) call H_S2_u_0_nstates_openmp(W(1,shift+1),S_d,U(1,shift+1),N_st_diag,sze)
endif endif
S(1:sze,shift+1:shift+N_st_diag) = real(S_d(1:sze,1:N_st_diag)) S(1:sze,shift+1:shift+N_st_diag) = real(S_d(1:sze,1:N_st_diag))
else ! else
! Already computed in update below ! ! Already computed in update below
continue ! continue
endif ! endif
if (dressing_state > 0) then if (dressing_state > 0) then