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https://github.com/LCPQ/quantum_package
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add threshold_convergence_SC2
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@ -13,9 +13,9 @@ program cisd_sc2_selected
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pt2 = 1.d0
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perturbation = "epstein_nesbet_sc2_projected"
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E_old(1) = HF_energy
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davidson_threshold = 1.d-4
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davidson_threshold = 1.d-6
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do while (maxval(abs(pt2(1:N_st))) > 1.d-6)
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do while (maxval(abs(pt2(1:N_st))) > 1.d-4)
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print*,'----'
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print*,''
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call H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st)
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@ -39,7 +39,7 @@ program cisd_sc2_selected
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enddo
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pt2 = 0.d0
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call H_apply_PT2(pt2, norm_pert, H_pert_diag, N_st)
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davidson_threshold = 1.d-8
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davidson_threshold = 1.d-10
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touch davidson_threshold davidson_criterion
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do i = 1, N_st
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max = 0.d0
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@ -15,6 +15,14 @@ BEGIN_PROVIDER [ double precision, CI_SC2_energy, (N_states) ]
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, threshold_convergence_SC2]
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implicit none
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BEGIN_DOC
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! convergence of the correlation energy of SC2 iterations
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END_DOC
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threshold_convergence_SC2 = 1.d-8
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, CI_SC2_electronic_energy, (N_states) ]
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&BEGIN_PROVIDER [ double precision, CI_SC2_eigenvectors, (N_det,N_states) ]
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implicit none
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@ -32,7 +40,7 @@ END_PROVIDER
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double precision :: convergence
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call CISD_SC2(psi_det,CI_SC2_eigenvectors,CI_SC2_electronic_energy, &
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size(CI_SC2_eigenvectors,1),N_det,N_states,N_int,davidson_threshold)
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size(CI_SC2_eigenvectors,1),N_det,N_states,N_int,threshold_convergence_SC2)
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END_PROVIDER
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subroutine diagonalize_CI_SC2
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