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Add print into output on cisd_sc2_selection.irp.f

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This commit is contained in:
Thomas Applencourt 2015-04-01 15:50:34 +02:00
parent 780b0276ee
commit 1b6a3d74a1
2 changed files with 15 additions and 2 deletions
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4
src/CISD_SC2_selected/EZFIO.cfg
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@ -19,11 +19,11 @@ default: 0.0001
[energy] [energy]
type: double precision type: double precision
doc: "Calculated Full CI energy" doc: Calculated CISD_SC2 energy of ground_state
interface: output interface: output
[energy_pt2] [energy_pt2]
type: double precision type: double precision
doc: "Calculated Full CI energy" doc: Calculated CISD_SC2 energy+pt2 of ground_state
interface: output interface: output

13
src/CISD_SC2_selected/cisd_sc2_selection.irp.f
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@ -62,6 +62,13 @@ program cisd_sc2_selected
if (abort_all) then if (abort_all) then
exit exit
endif endif
! =~=~=~=~=~=~=~=~=~=~=~=~=~!
! W r i t e _ o n _ d i s k !
! =~=~=~=~=~=~=~=~=~=~=~=~=~!
call ezfio_set_full_ci_energy(CI_SC2_energy(1))
enddo enddo
N_det = min(n_det_max_cisd_sc2,N_det) N_det = min(n_det_max_cisd_sc2,N_det)
davidson_threshold = 1.d-10 davidson_threshold = 1.d-10
@ -98,6 +105,12 @@ program cisd_sc2_selected
print*,'Degree of excitation of this determinant : ',degree print*,'Degree of excitation of this determinant : ',degree
enddo enddo
! =~=~=~=~=~=~=~=~=~=~=~=~=~!
! W r i t e _ o n _ d i s k !
! =~=~=~=~=~=~=~=~=~=~=~=~=~!
call ezfio_set_full_ci_energy_pt2(CI_SC2_energy(i)+pt2(i)* (1.d0 + norm_pert) - H_pert_diag(i))
endif endif
call save_wavefunction call save_wavefunction
deallocate(pt2,norm_pert,H_pert_diag) deallocate(pt2,norm_pert,H_pert_diag)