diff --git a/src/DFT.cpp b/src/DFT.cpp index 9986d90..feed289 100644 --- a/src/DFT.cpp +++ b/src/DFT.cpp @@ -168,17 +168,17 @@ double DFT::calculateFreeEnergyAndDerivatives(bool onlyFex, bool H_dot_Force) DFT_Vec &dF = s->getDF(); // HERE - // DFT_Vec dF_copy(dF); - // s->convert_to_alias_deriv(dF); - // s->convert_to_alias_deriv(dF); // we need two factors of drho_dx + DFT_Vec dF_copy(dF); + s->convert_to_alias_deriv(dF); + s->convert_to_alias_deriv(dF); // we need two factors of drho_dx // DFT_Vec first_term(dF.size()); matrix_dot_v1(dF,first_term); // HERE - // s->square_and_scale_with_d2rho_dx2(dF_copy); - // first_term += dF_copy; + s->square_and_scale_with_d2rho_dx2(dF_copy); + first_term += dF_copy; // dF.set(first_term);