diff --git a/include/DFT_Factory.h b/include/DFT_Factory.h index b299c5e..236a537 100644 --- a/include/DFT_Factory.h +++ b/include/DFT_Factory.h @@ -285,7 +285,8 @@ class DFT_Factory DFT& get_DFT() { check(); return *dft_;} EOS &get_eos() { if(eos_ == NULL) throw std::runtime_error("No EOS found"); return *eos_;} - + double get_D_EOS() { return D_EOS_;} + double get_cell_size() const { return cellsize_;} void get_thermodynamics(bool verbose_ = true) diff --git a/src/FMT_Species_EOS.cpp b/src/FMT_Species_EOS.cpp index 9e3a897..2111a4e 100644 --- a/src/FMT_Species_EOS.cpp +++ b/src/FMT_Species_EOS.cpp @@ -162,7 +162,7 @@ void FMT_Species_EOS::add_second_derivative(const DFT_FFT &v, DFT_Vec &d2F, cons // Get Psi: psi(K) = conv(w_eta,v;K) = sum_J w_eta(K-J)V(J) DFT_FFT Psi(Nx,Ny,Nz); - + // N.B. the fmt weights have all necessary normalization factors built in, including dV bool bConjugate = false; convolute_eta_weight_with(v, result, bConjugate); @@ -170,7 +170,7 @@ void FMT_Species_EOS::add_second_derivative(const DFT_FFT &v, DFT_Vec &d2F, cons // Get Lambda: Lambda(K) = (d2dfex(K)/deta(K) deta(K))psi(K) DFT_FFT Lambda(Nx,Ny,Nz); - + long pos; #ifdef USE_OMP #pragma omp parallel for private(pos) schedule(static)