From 44bfee0c6b6129f4a5b691c3e7b7cd2b9089e626 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 27 Sep 2024 16:14:45 +0200 Subject: [PATCH] Restored print_energy --- src/davidson/diagonalize_ci.irp.f | 6 +++--- src/tools/print_energy.irp.f | 29 +++++++++++++++-------------- 2 files changed, 18 insertions(+), 17 deletions(-) diff --git a/src/davidson/diagonalize_ci.irp.f b/src/davidson/diagonalize_ci.irp.f index 42a527a8..764309ed 100644 --- a/src/davidson/diagonalize_ci.irp.f +++ b/src/davidson/diagonalize_ci.irp.f @@ -330,9 +330,9 @@ END_PROVIDER deallocate(eigenvectors,eigenvalues) endif - ! Dominant determinants for each states - call print_dominant_det(psi_det,CI_eigenvectors,N_det,N_states,N_int) - call wf_overlap(psi_det,psi_coef,N_states,N_det,psi_det,CI_eigenvectors,N_states,N_det) +! ! Dominant determinants for each states +! call print_dominant_det(psi_det,CI_eigenvectors,N_det,N_states,N_int) +! call wf_overlap(psi_det,psi_coef,N_states,N_det,psi_det,CI_eigenvectors,N_states,N_det) END_PROVIDER diff --git a/src/tools/print_energy.irp.f b/src/tools/print_energy.irp.f index ce424c56..1d3ea648 100644 --- a/src/tools/print_energy.irp.f +++ b/src/tools/print_energy.irp.f @@ -15,20 +15,21 @@ end subroutine run implicit none call print_mol_properties + print *, psi_energy + nuclear_repulsion ! call print_energy_components - print *, 'E(HF) = ', HF_energy - print *, 'E(CI) = ', psi_energy + nuclear_repulsion - print *, '' - print *, 'E_kin(CI) = ', ref_bitmask_kinetic_energy - print *, 'E_kin(HF) = ', HF_kinetic_energy - print *, '' - print *, 'E_ne (CI) = ', ref_bitmask_n_e_energy - print *, 'E_ne (HF) = ', HF_n_e_energy - print *, '' - print *, 'E_1e (CI) = ', ref_bitmask_one_e_energy - print *, 'E_1e (HF) = ', HF_one_electron_energy - print *, '' - print *, 'E_2e (CI) = ', ref_bitmask_two_e_energy - print *, 'E_2e (HF) = ', HF_two_electron_energy +! print *, 'E(HF) = ', HF_energy +! print *, 'E(CI) = ', psi_energy + nuclear_repulsion +! print *, '' +! print *, 'E_kin(CI) = ', ref_bitmask_kinetic_energy +! print *, 'E_kin(HF) = ', HF_kinetic_energy +! print *, '' +! print *, 'E_ne (CI) = ', ref_bitmask_n_e_energy +! print *, 'E_ne (HF) = ', HF_n_e_energy +! print *, '' +! print *, 'E_1e (CI) = ', ref_bitmask_one_e_energy +! print *, 'E_1e (HF) = ', HF_one_electron_energy +! print *, '' +! print *, 'E_2e (CI) = ', ref_bitmask_two_e_energy +! print *, 'E_2e (HF) = ', HF_two_electron_energy end