8 #ifndef INCLUDE_SPARROW_IMPLEMENTATIONS_DFTB_PARAMETER_SET_H
9 #define INCLUDE_SPARROW_IMPLEMENTATIONS_DFTB_PARAMETER_SET_H
12 #include "boost/functional/hash.hpp"
19 using Key = std::pair<int, int>;
20 using DiatomicParameters = std::unordered_map<Key, SkfData, boost::hash<Key>>;
39 static ParameterSet collect(
const std::string& directory,
const std::vector<int>& elements = {});
44 DiatomicParameters pairData;
45 boost::optional<SkfSpinConstants> spin;
46 boost::optional<SkfHubbardDerivatives> hubbard;
static ParameterSet collect(const std::string &directory, const std::vector< int > &elements={})
Collects parameters from a directory.
Definition: ParameterSet.cpp:69
Definition: ParameterSet.h:18
ParameterSet & patch(ParameterSet patchSet)
Overrides stored parameters with those from another parameter set.
Definition: ParameterSet.cpp:134