diff --git a/CMakeLists.txt b/CMakeLists.txt index 9f5742909..7f85582c6 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -2,7 +2,7 @@ cmake_minimum_required(VERSION 3.25) # Needed for CUDA, MPI, and CTest features project( EXP - VERSION "7.8.3" + VERSION "7.8.4" HOMEPAGE_URL https://github.com/EXP-code/EXP LANGUAGES C CXX Fortran) diff --git a/expui/Coefficients.cc b/expui/Coefficients.cc index c5dbb49cc..52d8f69e7 100644 --- a/expui/Coefficients.cc +++ b/expui/Coefficients.cc @@ -131,7 +131,7 @@ namespace CoefClasses in2.transposeInPlace(); for (size_t c=0, n=0; cweight(i)*d_r_to_x(x)*pow(r, dof-1); double y = 2.0*r/scale; if (segment) y = x; - // Evaluate polynomial + // Evaluate the unnormalized polynomial Eigen::VectorXd p = poly_eval(y, nmax) * W(r); - // Compute scalar products + // Compute scalar products with the normalizations for (int n1=0; n1<=nmax; n1++) { for (int n2=0; n2<=nmax; n2++) { ret(n1, n2) += f * p(n1) * p(n2) / sqrt(norm[n1]*norm[n2]); @@ -110,11 +113,11 @@ void OrthoFunction::dumpOrtho(const std::string& filename) double r = x_to_r(x); double y = 2.0*r/scale; if (segment) y = x; - // Evaluate polynomial + // Evaluate polynomial and apply the normalization // Eigen::VectorXd p = poly_eval(y, nmax) * W(r); fout << std::setw(16) << r; - for (int n=0; n