From ed5ec3c72932e9d1ca0dd311b6d2257258862463 Mon Sep 17 00:00:00 2001 From: v1j4y Date: Wed, 13 Oct 2021 18:27:04 +0200 Subject: [PATCH] Fixed ctx passing in e_pot. #41 --- org/qmckl_local_energy.org | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/org/qmckl_local_energy.org b/org/qmckl_local_energy.org index 903a259..6b9b4ce 100644 --- a/org/qmckl_local_energy.org +++ b/org/qmckl_local_energy.org @@ -833,7 +833,7 @@ qmckl_exit_code qmckl_provide_potential_energy(qmckl_context context) { NULL); } - rc = qmckl_provide_ee_potential(ctx); + rc = qmckl_provide_ee_potential(context); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, QMCKL_NOT_PROVIDED, @@ -841,7 +841,7 @@ qmckl_exit_code qmckl_provide_potential_energy(qmckl_context context) { NULL); } - rc = qmckl_provide_nucleus_repulsion(ctx); + rc = qmckl_provide_nucleus_repulsion(context); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, QMCKL_NOT_PROVIDED, @@ -849,7 +849,7 @@ qmckl_exit_code qmckl_provide_potential_energy(qmckl_context context) { NULL); } - rc = qmckl_provide_en_potential(ctx); + rc = qmckl_provide_en_potential(context); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, QMCKL_NOT_PROVIDED, @@ -954,7 +954,7 @@ integer function qmckl_compute_potential_energy_f(context, walk_num, & e_pot = 0.0d0 + repulsion do iwalk = 1, walk_num - e_pot(iwalk) = e_pot(iwalk) + ee_pot(iwalk) + en_pot(iwalk) + e_pot(iwalk) = e_pot(iwalk) + en_pot(iwalk) + ee_pot(iwalk) end do end function qmckl_compute_potential_energy_f