From fdc418d72a12eb307a0cf875225794fbd37dde11 Mon Sep 17 00:00:00 2001 From: eginer Date: Tue, 12 Mar 2024 17:45:50 +0100 Subject: [PATCH] fixed print in TC --- plugins/local/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f | 1 + plugins/local/fci_tc_bi/diagonalize_ci.irp.f | 6 ++++-- 2 files changed, 5 insertions(+), 2 deletions(-) diff --git a/plugins/local/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f b/plugins/local/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f index 8863b7bc..721564e6 100644 --- a/plugins/local/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f +++ b/plugins/local/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f @@ -91,6 +91,7 @@ subroutine run_stochastic_cipsi to_select = max(N_states_diag, to_select) E_denom = E_tc ! TC Energy of the current wave function + print*,'E_tc = ',E_tc call pt2_dealloc(pt2_data) call pt2_dealloc(pt2_data_err) call pt2_alloc(pt2_data, N_states) diff --git a/plugins/local/fci_tc_bi/diagonalize_ci.irp.f b/plugins/local/fci_tc_bi/diagonalize_ci.irp.f index a5242b87..5fcce5eb 100644 --- a/plugins/local/fci_tc_bi/diagonalize_ci.irp.f +++ b/plugins/local/fci_tc_bi/diagonalize_ci.irp.f @@ -55,9 +55,11 @@ subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc, norm, pt2_data, print_pt2) ! write(*,'(A28,X,I10,X,100(F16.8,X))')'Ndet,E,E+PT2,E+RPT2,|PT2|=',ndet,E_tc ,E_tc + pt2_tot/norm,E_tc + rpt2_tot/norm,pt2_minus, pt2_plus ! print*,'*****' ! endif -! E_tc(k) = eigval_right_tc_bi_orth(k) -! norm(k) = norm_ground_left_right_bi_orth(k) ! enddo + do k = 1, N_states + E_tc(k) = eigval_right_tc_bi_orth(k) + norm(k) = norm_ground_left_right_bi_orth(k) + enddo psi_energy(1:N_states) = eigval_right_tc_bi_orth(1:N_states) - nuclear_repulsion psi_s2(1:N_states) = s2_eigvec_tc_bi_orth(1:N_states)