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fixed print in TC
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@ -91,6 +91,7 @@ subroutine run_stochastic_cipsi
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to_select = max(N_states_diag, to_select)
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to_select = max(N_states_diag, to_select)
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E_denom = E_tc ! TC Energy of the current wave function
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E_denom = E_tc ! TC Energy of the current wave function
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print*,'E_tc = ',E_tc
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call pt2_dealloc(pt2_data)
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call pt2_dealloc(pt2_data)
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call pt2_dealloc(pt2_data_err)
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call pt2_dealloc(pt2_data_err)
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call pt2_alloc(pt2_data, N_states)
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call pt2_alloc(pt2_data, N_states)
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@ -55,9 +55,11 @@ subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc, norm, pt2_data, print_pt2)
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! 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
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! 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
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! print*,'*****'
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! print*,'*****'
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! endif
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! endif
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! E_tc(k) = eigval_right_tc_bi_orth(k)
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! norm(k) = norm_ground_left_right_bi_orth(k)
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! enddo
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! enddo
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do k = 1, N_states
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E_tc(k) = eigval_right_tc_bi_orth(k)
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norm(k) = norm_ground_left_right_bi_orth(k)
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enddo
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psi_energy(1:N_states) = eigval_right_tc_bi_orth(1:N_states) - nuclear_repulsion
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psi_energy(1:N_states) = eigval_right_tc_bi_orth(1:N_states) - nuclear_repulsion
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psi_s2(1:N_states) = s2_eigvec_tc_bi_orth(1:N_states)
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psi_s2(1:N_states) = s2_eigvec_tc_bi_orth(1:N_states)
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