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Fix an error in abinitio.py's documentation
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leeping committed Apr 26, 2024
1 parent b395fd4 commit 190e5dd
Showing 1 changed file with 3 additions and 3 deletions.
6 changes: 3 additions & 3 deletions src/abinitio.py
Original file line number Diff line number Diff line change
Expand Up @@ -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}}
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