From 2b54d2bdf673457f203a0da9098a5b0829bb2979 Mon Sep 17 00:00:00 2001 From: v1j4y Date: Mon, 11 Oct 2021 14:10:13 +0200 Subject: [PATCH] Added sign for V_en term. #41 --- org/qmckl_nucleus.org | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/org/qmckl_nucleus.org b/org/qmckl_nucleus.org index 82afe85..634fb46 100644 --- a/org/qmckl_nucleus.org +++ b/org/qmckl_nucleus.org @@ -1144,7 +1144,7 @@ assert(rep - 318.2309879436158 < 1.e-10); ~en_potential~ stores the ~en~ potential energy \[ - \mathcal{V}_{en} = \sum_{i=1}^{N_e}\sum_{A=1}^{N_n}\frac{Z_A}{r_{iA}} + \mathcal{V}_{en} = -\sum_{i=1}^{N_e}\sum_{A=1}^{N_n}\frac{Z_A}{r_{iA}} \] where \(\mathcal{V}_{en}\) is the ~en~ potential, \[r_{iA}\] the ~en~ @@ -1289,7 +1289,7 @@ integer function qmckl_compute_en_potential_f(context, elec_num, nucl_num, walk_ do nw=1,walk_num do j=1,nucl_num do i=1,elec_num - en_pot(nw) = en_pot(nw) + charge(j)/(en_distance(i,j,nw)) + en_pot(nw) = en_pot(nw) - charge(j)/(en_distance(i,j,nw)) end do end do end do