Feature: output T(k) #4982
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Feature: output T(k) #4982
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mohanchen
reviewed
Aug 23, 2024
mohanchen
added
the
Input&Output
YuLiu98
approved these changes
Aug 23, 2024
mohanchen
approved these changes
Aug 24, 2024
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Linked Issue
Fix #4963
What's changed?
This PR enables users to specify "out_mat_tk 1 [precision]" in INPUT to output the kinetic matrix T(k) at the end of scf calculations. The behavior is pretty much the same as that of "out_mat_hs", except that the output in the case of nspin = 2 will not be duplicated because spin-up and down orbitals always have the same kinetic matrix.