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https://github.com/LCPQ/quantum_package
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Added nuclear repulsion
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@ -89,6 +89,7 @@ program full_ci
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N_det = min(N_det_max,N_det)
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touch N_det psi_det psi_coef
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call diagonalize_CI
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call ezfio_set_full_ci_energy(CI_energy)
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if(do_pt2_end)then
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threshold_selectors = 1.d0
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threshold_generators = 0.999d0
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@ -117,9 +118,10 @@ program full_ci
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call davidson_diag_dressed(dressing,psi_det,psi_coef,energy, &
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size(psi_det,1),N_det,N_states_diag,N_int,output_determinants)
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energy = energy + nuclear_repulsion
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print *, 'E dressed = ', energy
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print *, '----------- '
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call ezfio_set_full_ci_energy_pt2(energy)
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call ezfio_set_full_ci_energy_pt2(energy(1))
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deallocate(pt2_generators,norm_pert_generators)
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endif
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call save_wavefunction
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