From e3aadcf06cfe92744d15688ee9ba5aaa0a6d2e53 Mon Sep 17 00:00:00 2001 From: eginer Date: Wed, 12 Apr 2023 22:44:14 +0200 Subject: [PATCH] last update on davidson S2 --- src/tc_bi_ortho/tc_h_eigvectors.irp.f | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/src/tc_bi_ortho/tc_h_eigvectors.irp.f b/src/tc_bi_ortho/tc_h_eigvectors.irp.f index 91775cf1..69302da2 100644 --- a/src/tc_bi_ortho/tc_h_eigvectors.irp.f +++ b/src/tc_bi_ortho/tc_h_eigvectors.irp.f @@ -222,11 +222,14 @@ end enddo ! call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, converged, htcdag_bi_ortho_calc_tdav) ! call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, converged, H_tc_dagger_u_0_opt) - integer :: n_it_max + integer :: n_it_max,i_it n_it_max = 1 converged = .False. + i_it = 0 do while (.not.converged) call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_dagger_u_0_opt) + i_it += 1 + if(i_it .gt. 5)exit enddo do istate = 1, N_states leigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate) @@ -248,8 +251,11 @@ end ! call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, converged, htc_bi_ortho_calc_tdav) ! 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. + i_it = 0 do while (.not.converged) call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_dagger_u_0_opt) + i_it += 1 + if(i_it .gt. 5)exit enddo do istate = 1, N_states reigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)