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Merge pull request #9 from QuantumPackage/dev-stable-tc-scf

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Dev stable tc scf
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AbdAmmar 2023-04-12 23:13:21 +02:00 committed by GitHub
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8
src/tc_bi_ortho/tc_h_eigvectors.irp.f
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@ -237,11 +237,14 @@ end
enddo 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, 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) ! 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 n_it_max = 1
converged = .False. converged = .False.
i_it = 0
do while (.not.converged) 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) 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 enddo
do istate = 1, N_states do istate = 1, N_states
leigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate) leigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)
@ -263,8 +266,11 @@ 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, 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) ! 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
do while (.not.converged) 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) 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 enddo
do istate = 1, N_states do istate = 1, N_states
reigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate) reigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)