Commit 6957cd6e authored by Francois Gygi's avatar Francois Gygi
Browse files

Fix vx1 and vx2 in RSHFunctional::RSH_exchange

parent 21d1341e
...@@ -659,11 +659,11 @@ void RSHFunctional::RSH_exchange(const double rho, const double grad, ...@@ -659,11 +659,11 @@ void RSHFunctional::RSH_exchange(const double rho, const double grad,
( alpha_RSH_ - beta_RSH_ ) * fxhse ); ( alpha_RSH_ - beta_RSH_ ) * fxhse );
// calculate potential // calculate potential
*vx1 = third4 * exLDA * ( fxpbe - s2 * fs - a_ex * ( fxhse - s * dfx_ds *vx1 = third4 * exLDA * ( ( 1.0 - alpha_RSH_ ) * ( fxpbe - s2 * fs )
+ 0.25 * kF * dfx_dkf ) ); + ( alpha_RSH_ - beta_RSH_ )
*vx2 = -exLDA * ( fs / ( rho * 4.0 * kF * kF ) - a_ex * dfx_ds / ( 2.0 * kF * ( fxhse - s * dfx_ds + 0.25 * kF * dfx_dkf ) );
* grad ) ); *vx2 = -exLDA * ( ( 1.0 - alpha_RSH_ ) * fs / ( rho * 4.0 * kF * kF )
+ ( alpha_RSH_ - beta_RSH_ ) * dfx_ds / ( 2.0 * kF * grad ) );
} }
//////////////////////////////////////////////////////////////////////////////// ////////////////////////////////////////////////////////////////////////////////
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