mirror of
https://github.com/LCPQ/quantum_package
synced 2024-10-06 00:06:19 +02:00
Corrected bug in CISD selected
This commit is contained in:
parent
dd78dd4324
commit
1d58caea77
@ -41,8 +41,8 @@ program cisd
|
|||||||
N_det = min(N_det,N_det_max)
|
N_det = min(N_det,N_det_max)
|
||||||
touch N_det psi_det psi_coef
|
touch N_det psi_det psi_coef
|
||||||
call diagonalize_CI
|
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(CI_energy)
|
||||||
call ezfio_set_cisd_selected_energy_pt2(CI_energy+pt2)
|
call ezfio_set_cisd_selected_energy_pt2(CI_energy+pt2)
|
||||||
|
deallocate(pt2,norm_pert,H_pert_diag)
|
||||||
end
|
end
|
||||||
|
Loading…
Reference in New Issue
Block a user