A noncollinear functional ensemble based on multi-collinear approach #5542
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| #include <utility> | ||
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| // 2x2 complex matrix | ||
| using Matrix2x2 = std::array<std::array<std::complex<double>, 2>, 2>; |
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Please add namespace for your code
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NCLibxc serves as an independent package and it is not designed to have a namespace. However, it can also be added due to the specific program. If you think that it is necessary, you can conduct this small modification so that it fits your requirements.
| std::ofstream log_file("NCLibxc.log", std::ios::out | std::ios::app); | ||
| if (log_file.is_open()) | ||
| { | ||
| log_file << "You are using the multi-collinear approach implemented by Xiaoyu Zhang. Please cite:\n"; |
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which paper should be site?
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This paper hasn't been well prepared. This log is only for tests. We are going to add citation requests after papers published.
| if (PARAM.inp.nspin == 4 && PARAM.inp.multicolin) | ||
| { // noncollinear case added by Xiaoyu Zhang, Peking University, 2024.10.02. multicollinear method for lda Since NCLibxc needs libxc, this part codes will not be used. | ||
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| std::cerr << "Error: Multi-collinear approach does not support running without Libxc." << std::endl; |
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please use WARNING_QUIT function to quit the program.
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I am not familiar with the function in ABACUS. If you think that it is necessary, you can conduct this small modification so that it fits your requirements.
| #include "xc_functional_libxc.h" | ||
| #include <tuple> |
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Why do you add so many "include" but not use them?
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It is for future development of this package and more flexible interfaces. We don't submit those parts to ABACUS. If they are annoying, it is OK to delete them.
mohanchen
added
the
Features Needed
This PR is to merge a noncollinear functional ensemble NCXC programmed by Xiaoyu Zhang into ABACUS. NCXC is based on the multi-collinear approach published on PHYSICAL REVIEW RESEARCH 5, 013036 (2023). This ensemble can currently support LDA and GGA and can be elaborated to mGGA and hybrid functional in the future.
Xiaoyu Zhang