[API] Add function for parsing hubbard.dat style files #933
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… the config structure accordingly
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Please wait my signal before merging even if everything is OK. |
| namespace sirius { | ||
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| static std::vector<std::string> | ||
| split(std::string str, std::string token) |
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Check if this function can help
https://github.com/electronic-structure/SIRIUS/blob/develop/src/core/string_tools.hpp#L32
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yes it will. I will use it.
| parse_atom_string(std::string& at_str__) -> std::tuple<std::string, int, int> | ||
| { | ||
| std::vector<std::string> split_str_ = split(at_str__, "_"); | ||
| int n_ = -1; |
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why underscore in local variables? it is not needed
| // a bit pedantic.... | ||
| n_ = std::stoi(split_str_[1]); | ||
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| switch (split_str_[1][1]) { |
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there is a code repetition with https://github.com/electronic-structure/SIRIUS/blob/develop/src/unit_cell/atom_type.cpp#L412
better solution: introduce a pure function that returns l by charachter label. It can be defined for example in atom_type.hpp
| @@ -196,6 +196,11 @@ class Hubbard | |||
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| }; | |||
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| extern void | |||
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this are normal functions on the c++ side. No raw pointers as arguments
| } | ||
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| void | ||
| add_hubbard_atom_pair(Simulation_context& ctx__, int* const atom_pair__, int* const translation__, int* const n__, |
| } | ||
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| void | ||
| parse_hubbard_file(Simulation_context& ctx__, const std::string& data_file__) |
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our convention is T const& arg
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| if ((split_string[0] == "U") || (split_string[0] == "u")) { | ||
| const double U_ = std::stod(split_string[2]); |
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local variables should not have underscore
| const double V_ = std::stoi(split_string[5]); | ||
| int translation1[3] = {0, 0, 0}; | ||
| int atom_pair_[2]; | ||
| int translation2[3] = {0, 0, 0}; |
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this should be r3::vector T;
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Actually there is a lot more work coming for this. |
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I need to finish this PR.... Will see what I can do next week. |
Add the possibility to parse QE hubbard.dat file directly with SIRIUS. It is useful for cp2k.