From caa3e3f6a66a78b1c145fff98b0b42620d5df0af Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 30 May 2016 01:37:08 +0200 Subject: [PATCH] Added nuclear repulsion --- plugins/Full_CI/full_ci_dressed.irp.f | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/plugins/Full_CI/full_ci_dressed.irp.f b/plugins/Full_CI/full_ci_dressed.irp.f index 6af3077f..086656aa 100644 --- a/plugins/Full_CI/full_ci_dressed.irp.f +++ b/plugins/Full_CI/full_ci_dressed.irp.f @@ -89,6 +89,7 @@ program full_ci N_det = min(N_det_max,N_det) touch N_det psi_det psi_coef call diagonalize_CI + call ezfio_set_full_ci_energy(CI_energy) if(do_pt2_end)then threshold_selectors = 1.d0 threshold_generators = 0.999d0 @@ -117,9 +118,10 @@ program full_ci call davidson_diag_dressed(dressing,psi_det,psi_coef,energy, & size(psi_det,1),N_det,N_states_diag,N_int,output_determinants) + energy = energy + nuclear_repulsion print *, 'E dressed = ', energy print *, '----------- ' - call ezfio_set_full_ci_energy_pt2(energy) + call ezfio_set_full_ci_energy_pt2(energy(1)) deallocate(pt2_generators,norm_pert_generators) endif call save_wavefunction