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Fixing DM tolerance #341

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Merged
jeanlucf22 merged 3 commits into from
Apr 14, 2025
Merged

Fixing DM tolerance #341

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19fc809
Fix Density Matrix Tolerance
siuwuncheung Apr 9, 2025
e648d16
Minor fix
siuwuncheung Apr 9, 2025
86f0f6c
Fix format
jeanlucf22 Apr 14, 2025
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5 changes: 2 additions & 3 deletions src/Control.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -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 = "
Expand Down Expand Up @@ -1743,8 +1744,6 @@ void Control::setOptions(const boost::program_options::variables_map& vm)
else
dm_algo_ = 2;

dm_tol = vm["DensityMatrix.tol"].as<float>();

str = vm["DensityMatrix.solver"].as<std::string>();
if (str.compare("Mixing") == 0) DM_solver_ = 0;
if (str.compare("MVP") == 0) DM_solver_ = 1;
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5 changes: 1 addition & 4 deletions src/read_config.cc
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Expand Up @@ -321,10 +321,7 @@ int read_config(int argc, char** argv, po::variables_map& vm,
po::value<short>()->default_value(100),
"Maximum number of iterations for power method "
"to compute interval for Chebyshev "
"approximation of density matrix. ")("DensityMatrix.tol",
po::value<float>()->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);
Expand Down