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Add print into output on cisd_sc2_selection.irp.f
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@ -19,11 +19,11 @@ default: 0.0001
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[energy]
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[energy]
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type: double precision
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type: double precision
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doc: "Calculated Full CI energy"
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doc: Calculated CISD_SC2 energy of ground_state
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interface: output
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interface: output
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[energy_pt2]
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[energy_pt2]
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type: double precision
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type: double precision
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doc: "Calculated Full CI energy"
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doc: Calculated CISD_SC2 energy+pt2 of ground_state
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interface: output
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interface: output
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@ -62,6 +62,13 @@ program cisd_sc2_selected
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if (abort_all) then
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if (abort_all) then
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exit
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exit
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endif
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endif
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! =~=~=~=~=~=~=~=~=~=~=~=~=~!
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! W r i t e _ o n _ d i s k !
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! =~=~=~=~=~=~=~=~=~=~=~=~=~!
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call ezfio_set_full_ci_energy(CI_SC2_energy(1))
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enddo
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enddo
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N_det = min(n_det_max_cisd_sc2,N_det)
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N_det = min(n_det_max_cisd_sc2,N_det)
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davidson_threshold = 1.d-10
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davidson_threshold = 1.d-10
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@ -98,6 +105,12 @@ program cisd_sc2_selected
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print*,'Degree of excitation of this determinant : ',degree
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print*,'Degree of excitation of this determinant : ',degree
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enddo
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enddo
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! =~=~=~=~=~=~=~=~=~=~=~=~=~!
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! W r i t e _ o n _ d i s k !
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! =~=~=~=~=~=~=~=~=~=~=~=~=~!
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call ezfio_set_full_ci_energy_pt2(CI_SC2_energy(i)+pt2(i)* (1.d0 + norm_pert) - H_pert_diag(i))
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endif
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endif
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call save_wavefunction
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call save_wavefunction
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deallocate(pt2,norm_pert,H_pert_diag)
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deallocate(pt2,norm_pert,H_pert_diag)
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