diff --git a/include/exchcxx/xc_functional.hpp b/include/exchcxx/xc_functional.hpp index 8332c85..838e6e6 100644 --- a/include/exchcxx/xc_functional.hpp +++ b/include/exchcxx/xc_functional.hpp @@ -66,7 +66,7 @@ namespace ExchCXX { struct HybCoeffs { double alpha = 0.0; // the coefficient of HF part for global hybrid functionals or the coefficient of long-range HF part for range-separated functionals - double beta = 0.0; // The deduction of the short-range part. Following the notation of libxc. So the real coefficient of short-range HF is alpha - beta + double beta = 0.0; // The deduction of the short-range part. Following the notation of libxc. So the real coefficient of short-range HF is alpha + beta double omega = 0.0; // the range-separation parameter bool operator==(const HybCoeffs& other) const {