From 5ea5e83c6cf88aa5397cd695628c9a82f25f791c Mon Sep 17 00:00:00 2001 From: v1j4y Date: Mon, 25 Oct 2021 19:25:13 +0200 Subject: [PATCH] fixed debug comment. #41 --- org/qmckl_local_energy.org | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/org/qmckl_local_energy.org b/org/qmckl_local_energy.org index d4d2cee..fa350d9 100644 --- a/org/qmckl_local_energy.org +++ b/org/qmckl_local_energy.org @@ -427,8 +427,8 @@ integer function qmckl_compute_kinetic_energy_f(context, walk_num, & do imo = 1, beta_num do ielec = 1, beta_num mo_id = mo_index_beta(ielec, iwalk, idet) - e_kin(iwalk) = e_kin(iwalk) - 0.5d0 * det_adj_matrix_beta(imo, ielec, iwalk, idet) - ! mo_vgl(mo_id, ielec, 5) + e_kin(iwalk) = e_kin(iwalk) - 0.5d0 * det_adj_matrix_beta(imo, ielec, iwalk, idet) * & + mo_vgl(mo_id, ielec, 5) end do end do end do