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Merge pull request #9 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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commit
31178523fc
@ -237,11 +237,14 @@ end
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enddo
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! 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)
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! 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)
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integer :: n_it_max
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integer :: n_it_max,i_it
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n_it_max = 1
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converged = .False.
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i_it = 0
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do while (.not.converged)
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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)
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i_it += 1
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if(i_it .gt. 5)exit
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enddo
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do istate = 1, N_states
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leigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)
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@ -263,8 +266,11 @@ end
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! 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)
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! 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)
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converged = .False.
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i_it = 0
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do while (.not.converged)
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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)
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i_it += 1
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if(i_it .gt. 5)exit
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enddo
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do istate = 1, N_states
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reigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)
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