User specified list of k-points for the band structure calculation #519
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qiaojunfeng
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…ation. * Add input tags `explicit_kpath` and `explicit_kpath_labels` * If `explicit_kpath_labels` and `explicit_kpath` are present in input, the band interpolation code will use an explicitly provided list of kpoints specified by `explicit_kpath`, instead of using `bands_num_points` to auto generate a list of kpoints. This allows a finer control of the list of kpoints to be interpolated and direct comparison with PW eigenvalues. Co-authored-by: Junfeng Qiao <qiaojunfeng@outlook.com>
* Additional tests for band.dat and labelinfo.dat files * Test and parser for band.kpt file * Add input files for test explicit_kpath
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Allow a user specified list of k-points for the band structure calculation and add respective test case.
explicit_kpathandexplicit_kpath_labelsexplicit_kpath_labelsandexplicit_kpathare present in input, the band interpolation code will use an explicitly provided list of kpoints specified byexplicit_kpath, instead of usingbands_num_pointsto auto generate a list of kpoints.band.datandlabelinfo.datfilesband.kptfileThis allows a finer control of the list of k-points to be interpolated e.g. for direct comparison with PW eigenvalues, and solves #460