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Cleaned output of CISD SC2

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Anthony Scemama 2015-03-17 22:39:00 +01:00
parent 3515cf953b
commit 17d7bda91c
1 changed files with 2 additions and 3 deletions
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src/CISD_SC2_selected/cisd_sc2_selection.irp.f
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@ -93,12 +93,11 @@ program cisd_sc2_selected
print *, 'E_before(SC2)+PT2(SC2) = ', CI_SC2_energy(i)+pt2(i) print *, 'E_before(SC2)+PT2(SC2) = ', CI_SC2_energy(i)+pt2(i)
print *, 'E_before(SC2)+PT2(SC2)_new = ', CI_SC2_energy(i)+pt2(i)* (1.d0 + norm_pert) - H_pert_diag(i) print *, 'E_before(SC2)+PT2(SC2)_new = ', CI_SC2_energy(i)+pt2(i)* (1.d0 + norm_pert) - H_pert_diag(i)
print*,'greater coeficient of the state : ',dabs(psi_coef(imax,i)) print*,'Largest coefficient of the state : ',dabs(psi_coef(imax,i))
call get_excitation_degree(ref_bitmask,psi_det(1,1,imax),degree,N_int) call get_excitation_degree(ref_bitmask,psi_det(1,1,imax),degree,N_int)
print*,'degree of excitation of such determinant : ',degree print*,'Degree of excitation of this determinant : ',degree
enddo enddo
print*,'coucou'
endif endif
call save_wavefunction call save_wavefunction
deallocate(pt2,norm_pert,H_pert_diag) deallocate(pt2,norm_pert,H_pert_diag)