diff --git a/src/Control.cc b/src/Control.cc index 57e12336..208a8975 100644 --- a/src/Control.cc +++ b/src/Control.cc @@ -224,7 +224,8 @@ void Control::print(std::ostream& os) << conv_tol << std::endl; os << std::fixed; os << " Density matrix mixing = " << dm_mix << std::endl; - os << " Density matrix tol = " << dm_tol << std::endl; + os << std::setprecision(4) << std::scientific + << " Density matrix tol = " << dm_tol << std::endl; if (DMEigensolver() == DMEigensolverType::Eigensolver) { os << " Density matrix computation algorithm = " @@ -1743,8 +1744,6 @@ void Control::setOptions(const boost::program_options::variables_map& vm) else dm_algo_ = 2; - dm_tol = vm["DensityMatrix.tol"].as(); - str = vm["DensityMatrix.solver"].as(); if (str.compare("Mixing") == 0) DM_solver_ = 0; if (str.compare("MVP") == 0) DM_solver_ = 1; diff --git a/src/read_config.cc b/src/read_config.cc index ed0e66e1..54bf98f8 100644 --- a/src/read_config.cc +++ b/src/read_config.cc @@ -321,10 +321,7 @@ int read_config(int argc, char** argv, po::variables_map& vm, po::value()->default_value(100), "Maximum number of iterations for power method " "to compute interval for Chebyshev " - "approximation of density matrix. ")("DensityMatrix.tol", - po::value()->default_value(1.e-7), - "tolerance, used in iterative DM computation convergence " - "criteria"); + "approximation of density matrix. "); po::options_description cmdline_options; cmdline_options.add(generic);