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Added nuclear repulsion

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This commit is contained in:
Anthony Scemama 2016-05-30 01:37:08 +02:00
parent 3eaec55215
commit caa3e3f6a6
1 changed files with 3 additions and 1 deletions
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4
plugins/Full_CI/full_ci_dressed.irp.f
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@ -89,6 +89,7 @@ program full_ci
N_det = min(N_det_max,N_det) N_det = min(N_det_max,N_det)
touch N_det psi_det psi_coef touch N_det psi_det psi_coef
call diagonalize_CI call diagonalize_CI
call ezfio_set_full_ci_energy(CI_energy)
if(do_pt2_end)then if(do_pt2_end)then
threshold_selectors = 1.d0 threshold_selectors = 1.d0
threshold_generators = 0.999d0 threshold_generators = 0.999d0
@ -117,9 +118,10 @@ program full_ci
call davidson_diag_dressed(dressing,psi_det,psi_coef,energy, & call davidson_diag_dressed(dressing,psi_det,psi_coef,energy, &
size(psi_det,1),N_det,N_states_diag,N_int,output_determinants) size(psi_det,1),N_det,N_states_diag,N_int,output_determinants)
energy = energy + nuclear_repulsion
print *, 'E dressed = ', energy print *, 'E dressed = ', energy
print *, '----------- ' print *, '----------- '
call ezfio_set_full_ci_energy_pt2(energy) call ezfio_set_full_ci_energy_pt2(energy(1))
deallocate(pt2_generators,norm_pert_generators) deallocate(pt2_generators,norm_pert_generators)
endif endif
call save_wavefunction call save_wavefunction