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using | Key = std::pair< int, int > |
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using | DiatomicParameters = std::unordered_map< Key, SkfData, boost::hash< Key >> |
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| static ParameterSet | collect (const std::string &directory, const std::vector< int > &elements={}) |
| | Collects parameters from a directory. More...
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| ParameterSet Scine::Sparrow::dftb::ParameterSet::collect |
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const std::string & |
directory, |
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const std::vector< int > & |
elements = {} |
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static |
Collects parameters from a directory.
- Parameters
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| directory | Directory to scour for parameters |
| elements | Unique atomic numbers of elements for which to collect parameters |
Non-recursively traverses directory. If elements is empty, reads all files with extension .skf. If elements is non-empty, reads only .skf files of the required elements, trying names with and without a dash separating element names.
The "hubbard.dat" and "spin.dat" files are sought unconditionally.
- Exceptions
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| std::runtime_error | If an skf file cannot be parsed, a required element pair's skf file cannot be found, or during directory traversal if an skf file is encountered whose name canot be parsed into element names. |
The documentation for this struct was generated from the following files:
1.8.5 
