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latticize!(kp::KPath{D}, Gs::BasisLike{D}) not implemented #12

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jaemolihm opened this issue Nov 10, 2021 · 2 comments · Fixed by #14
Closed

latticize!(kp::KPath{D}, Gs::BasisLike{D}) not implemented #12

jaemolihm opened this issue Nov 10, 2021 · 2 comments · Fixed by #14

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@jaemolihm
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Hi,
the docstring mentions latticize!(kp::KPath{D}, Gs::BasisLike{D}), but the corresponding function was deleted in f32a826.

If I understood correctly, latticize!(kp, Gs) allows one to convert the Cartesian k path to reduced coordinates using any reciprocal basis Gs, not just using the default kp.basis. This functionality is very useful, so I hope the function is implemented again.

@thchr
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thchr commented Nov 11, 2021

Ah, good catch. Before restoring it, I wanted to understand your use-case better: is it e.g. to convert a path from one initial lattice basis to another? I.e., would the use of latticize!(kp, Gs) always come in this combination latticize!(cartesianize!(kp), newGs)?

@jaemolihm
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Yes, my use case is exactly what you said.

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2 participants