diff --git a/src/CISD_SC2/ASSUMPTIONS.rst b/src/CISD_SC2/ASSUMPTIONS.rst new file mode 100644 index 00000000..e69de29b diff --git a/src/CISD_SC2/NEEDED_MODULES b/src/CISD_SC2/NEEDED_MODULES new file mode 100644 index 00000000..9c1880bb --- /dev/null +++ b/src/CISD_SC2/NEEDED_MODULES @@ -0,0 +1 @@ +AOs BiInts Bitmask CISD Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output SingleRefMethod Utils Selectors_full diff --git a/src/CISD_SC2_selected/README.rst b/src/CISD_SC2_selected/README.rst index e815aa1b..e8bb9563 100644 --- a/src/CISD_SC2_selected/README.rst +++ b/src/CISD_SC2_selected/README.rst @@ -8,6 +8,9 @@ Documentation .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. +`cisd_sc2_selected `_ + Undocumented + Needed Modules diff --git a/src/CISD_SC2_selected/cisd_sc2_selection.irp.f b/src/CISD_SC2_selected/cisd_sc2_selection.irp.f index 96d17199..14f92fad 100644 --- a/src/CISD_SC2_selected/cisd_sc2_selection.irp.f +++ b/src/CISD_SC2_selected/cisd_sc2_selection.irp.f @@ -18,12 +18,16 @@ program cisd_sc2_selected call H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st) call diagonalize_CI_SC2 print *, 'N_det = ', N_det - print *, 'PT2(SC2) = ', pt2 - print *, 'E(SC2) = ', CI_SC2_energy(1) - print *, 'E_before(SC2)+PT2(SC2) = ', (E_old(1)+pt2(1)) - print *, 'E(SC2)+PT2(projctd)SC2 = ', (E_old(1)+H_pert_diag(1)) + do i = 1, N_st + print *, 'PT2(SC2) = ', pt2(i) + print *, 'E(SC2) = ', CI_SC2_energy(i) + print *, 'E_before(SC2)+PT2(SC2) = ', (E_old(i)+pt2(i)) + if(i==1)then + print *, 'E(SC2)+PT2(projctd)SC2 = ', (E_old(i)+H_pert_diag(i)) + endif + enddo ! print *, 'E corr = ', (E_old(1)) - HF_energy - E_old(1) = CI_SC2_energy(1) + E_old = CI_SC2_energy if (abort_all) then exit endif