A noncollinear functional ensemble based on multi-collinear approach #5542
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dyzheng
reviewed
Nov 21, 2024
| #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
dyzheng
reviewed
Nov 21, 2024
| 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?
dyzheng
reviewed
Nov 21, 2024
| 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.
dyzheng
reviewed
Nov 21, 2024
| #include "xc_functional_libxc.h" | ||
| #include <tuple> |
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Why do you add so many "include" but not use them?
dyzheng
requested changes
Nov 21, 2024
WHUweiqingzhou
requested changes
Nov 21, 2024
mohanchen
added
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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