From dc0851d008e4b3f0281e0aaeb1817a7d8d4132b3 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 24 Jan 2025 11:18:07 +0100 Subject: [PATCH] print_energy uses only CI energy now --- src/tools/print_energy.irp.f | 26 +++++++++++++------------- 1 file changed, 13 insertions(+), 13 deletions(-) diff --git a/src/tools/print_energy.irp.f b/src/tools/print_energy.irp.f index 485a0910..d94a7156 100644 --- a/src/tools/print_energy.irp.f +++ b/src/tools/print_energy.irp.f @@ -17,19 +17,19 @@ subroutine run call print_mol_properties print *, psi_energy + nuclear_repulsion call print_energy_components - print *, 'E(HF) = ', HF_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 +! 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