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Corrected bug in CISD selected

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This commit is contained in:
Anthony Scemama 2015-11-30 14:54:37 +01:00
parent dd78dd4324
commit 1d58caea77
1 changed files with 2 additions and 2 deletions
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4
plugins/CISD_selected/cisd_selection.irp.f
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@ -41,8 +41,8 @@ program cisd
N_det = min(N_det,N_det_max)
touch N_det psi_det psi_coef
call diagonalize_CI
deallocate(pt2,norm_pert,H_pert_diag)
call save_wavefunction
call save_wavefunction
call ezfio_set_cisd_selected_energy(CI_energy)
call ezfio_set_cisd_selected_energy_pt2(CI_energy+pt2)
deallocate(pt2,norm_pert,H_pert_diag)
end