From 190e5dda9d152f8a27fb7ba5c9ad1eaa20d39c49 Mon Sep 17 00:00:00 2001 From: Lee-Ping Wang Date: Thu, 25 Apr 2024 17:21:00 -0700 Subject: [PATCH] Fix an error in abinitio.py's documentation --- src/abinitio.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/abinitio.py b/src/abinitio.py index def6d91a6..268ae8e0d 100644 --- a/src/abinitio.py +++ b/src/abinitio.py @@ -606,9 +606,9 @@ def get_energy_force(self, mvals, AGrad=False, AHess=False): In equation form, the objective function is given by: - \[ = {W_E}\left[ {\frac{{\left( {\sum\limits_{i \in {N_s}} - {{w_i}{{\left( {E_i^{MM} - E_i^{QM}} \right)}^2}} } \right) - - {{\left( {{{\bar E}^{MM}} - {{\bar E}^{QM}}} \right)}^2}}} + \[ = {W_E}\left[ {\frac{{{\sum\limits_{i \in {N_s}} + {{w_i}{{\left( {E_i^{MM} - E_i^{QM}} + - \left( {{{\bar E}^{MM}} - {{\bar E}^{QM}}} \right) \right)}^2}}}}} {{\sum\limits_{i \in {N_s}} {{w_i}{{\left( {E_i^{QM} - {{\bar E}^{QM}}} \right)}^2}} }}} \right] + {W_F}\left[ {\frac{{\sum\limits_{i \in {N_s}} {{w_i}\sum\limits_{a \in {N_a}}