From 489f9bd969106168b7a297bb098b0557399858a4 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 6 Feb 2019 16:49:32 +0100 Subject: [PATCH] Fixed hf_energy --- bin/qp_plugins | 2 +- src/hartree_fock/hf_energy.irp.f | 2 ++ 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/bin/qp_plugins b/bin/qp_plugins index a900fd23..a032e3b0 100755 --- a/bin/qp_plugins +++ b/bin/qp_plugins @@ -86,7 +86,7 @@ def save_new_module(path, l_child): ! TODO : Put the documentation of the program here END_DOC print *, 'Hello world' - end +end """) def main(arguments): diff --git a/src/hartree_fock/hf_energy.irp.f b/src/hartree_fock/hf_energy.irp.f index 591a1e71..a0f9f897 100644 --- a/src/hartree_fock/hf_energy.irp.f +++ b/src/hartree_fock/hf_energy.irp.f @@ -20,6 +20,8 @@ END_PROVIDER END_DOC integer :: i,j HF_energy = nuclear_repulsion + HF_two_electron_energy = 0.d0 + HF_one_electron_energy = 0.d0 do j=1,ao_num do i=1,ao_num HF_two_electron_energy += 0.5d0 * ( ao_two_e_integral_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) &