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introduced TODO comments in TC

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eginer 2024-03-05 17:24:29 +01:00
parent 099645e3fb
commit 72daa98fa3
2 changed files with 3 additions and 1 deletions
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1
plugins/local/tc_bi_ortho/h_tc_s2_u0.irp.f
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@ -520,6 +520,7 @@ compute_singles=.True.
ASSERT (lrow <= N_det_alpha_unique) ASSERT (lrow <= N_det_alpha_unique)
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow) tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
! TODO: i_htc "optimized" for normal ordering for single/double by spin
! call i_h_j_single_spin( tmp_det, tmp_det2, $N_int, 1, hij) ! call i_h_j_single_spin( tmp_det, tmp_det2, $N_int, 1, hij)
if(do_right)then if(do_right)then
call htilde_mu_mat_opt_bi_ortho_tot(tmp_det,tmp_det2,$N_int,hij) call htilde_mu_mat_opt_bi_ortho_tot(tmp_det,tmp_det2,$N_int,hij)

3
plugins/local/tc_bi_ortho/tc_h_eigvectors.irp.f
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@ -230,6 +230,7 @@ end
allocate(H_jj(N_det),vec_tmp(N_det,n_states_diag)) allocate(H_jj(N_det),vec_tmp(N_det,n_states_diag))
! TODO : OPEN-MP
do i = 1, N_det do i = 1, N_det
call htilde_mu_mat_opt_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,i), N_int, H_jj(i)) call htilde_mu_mat_opt_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,i), N_int, H_jj(i))
enddo enddo
@ -277,7 +278,6 @@ end
do istate = N_states+1, n_states_diag do istate = N_states+1, n_states_diag
vec_tmp(istate,istate) = 1.d0 vec_tmp(istate,istate) = 1.d0
enddo enddo
!call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, converged, H_tc_u_0_opt)
converged = .False. converged = .False.
i_it = 0 i_it = 0
do while (.not. converged) do while (.not. converged)
@ -364,6 +364,7 @@ subroutine bi_normalize(u_l, u_r, n, ld, nstates)
!!!! Normalization of right eigenvectors |Phi> !!!! Normalization of right eigenvectors |Phi>
accu = 0.d0 accu = 0.d0
! TODO: dot product lapack
do j = 1, n do j = 1, n
accu += u_r(j,i) * u_r(j,i) accu += u_r(j,i) * u_r(j,i)
enddo enddo