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Virtual crystal pseudopotentials #1178

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Virtual crystal pseudopotentials #1178

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@mfherbst mfherbst commented Oct 21, 2025 •
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  • Is this the right way to do pseudo linear combinations ... check what other codes do (note, that currently the β projectors are not necessarily orthogonal ... which could cause trouble)
  • Tests for linear combination pseudos
  • Make sure that saving scfres and printing gives some useful information for linear combination pseudos. For now I mostly hacked it to make it work.

@mfherbst mfherbst force-pushed the virtual branch 2 times, most recently from 318c58e to 5a395c5 Compare October 23, 2025 12:10
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@mfherbst