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WIP: crawl and parse k-space connectivity data #49
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Commits on Dec 18, 2023
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progress on BandGraphs; working as a separate module
- graph plotting via extension system
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Commits on Dec 22, 2023
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Commits on Jan 12, 2024
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Commits on Mar 18, 2024
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aggregate updates to BandGraphs implementation; mostly groundwork but…
… some physics and preliminary results also
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use a proper prime unicode character for BandRep sitesym irrep labels…
… (to be consistent with `mulliken`)
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Commits on Apr 11, 2024
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fix a bug in
rotation_axis_3d
that could cause failures on certain ……axis orientations
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- returns the set of possible transformations between sub or supergraphs, exploring all possible paths through the conjugacy classes and sub/supergraph structure
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add a note about testing
BandRep
site-symmetry group labels; should…… probably be an issue
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Commits on Apr 12, 2024
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add careful subgroup checks to the weyl identification scheme, to exp…
…loit subgroup relations - this does quite an involved set of checks to carefully understand how a given irrep may be subduced into irreps of a subgroup; the tricky thing is to keep in mind that the subduction might involve a basis change (of the k-point, the little group operations; it may even impact the irreps of nonsymmorphic cases) - eventually, much of this should be factored out into separate methods since it is not specific to Weyl points - also adds some graph construction to visualize the relationships between base
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Commits on Oct 18, 2024
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fix typo for Y
LGIrrep
s of plane group 7- bad copy-paste typo in `build/setup_2d_littlegroup_irreps_nonzymmorph.jl` that meant we had never actually recorded the Y-irreps of plane group 7 (p2mg) - update the irrep data for plane groups to fix this - update our calculated `BandRepSet`s for plane group 7 as well - fortunately, this omission does not change what is inferred about the possible symmetry-detectable topology in plane group 7: e.g., there are still no fragile phases detectable after the correction.
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make the free parameter of Δ in plane group 12 "u" rather than "v" fo…
…r consistency with other plane group irreps
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allow
KVec
andRVec
to feature basic use of multiplication signs ……before free variables - this is in order to parse formats from Bilbao more correctly in general
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update crawled 3D ½k-space connectivity data: `connectionsd(-tr).jld2…
…` and `subductionsd(-tr).jld2` - this fixes issues for space groups 143, 147, 149, 150, 156, 157, 162, 164, 168, 174, 175, 177, 183, 187, 189, 191 where the parsed `KVec` was previously wrong (because Bilbao included a multiplication `*` sign in their **k**-vector listings for these groups, which we didn't parse correctly; we do now, cf. 03a9e315304c44085d508f4ddbc06913d4cd3954). - additionally, it seems that Bilbao has been updated to include several (for some ~151 groups in TR-invariant cases, e.g.,) additional monodromy-related points in their k-connectivity listings of nonsymmorphic groups; we now included these as well.
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merge
_can_intersect
andis_compatible
tois_compatible
and ret……urn info about _how_ they are compatible - also make a bit more general
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correct parsing & ensure roundtrippability of
KVec
andRVec
for f……ractions in free part
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move
is_compatible
to/src/compability.jl
and rename it `can_inte……rsect` - also various improvements to generality and type-stability; can now be used whole-sale.
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add
IrrepCollection
type to improve treatment (e.g.,show
) of col……lections of `AbstractIrrep`s - also improve associated `show` methods
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add an in-place
realify!
method working onAbstractDict
s to simpl……ify "adding" time-reversal to a dict of `LGIrrep`s - export `realify!` as well
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fix a typo-bug in arithmetic (
+
&-
) betweenAbstractVector
s an……d `AbstractVec`s
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implement (unexported)
remap_lgirreps_to_point_in_kstar
, which give……s the computes the set of `LGIrrep`s associated with a point in the star of an input set of `LGIrrep`s - TODO: tests and docstring; only used in BandGraphs atm
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aggregate commit to
BandGraphs
utility: myriad changes, fixes, impr……ovements, and new functionality
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- fixes a few real bugs from merge, but mainly avoids a set of pointless differences with master branch
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use the new
SymmetryVector
from Crystalline instead of old `SymVect……or` from BandGraphs
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Commits on Nov 14, 2024
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add fast-path checks for subset-sum checks
- speeds up `solve_subset_sum_variant` dramatically for most cases - also improve how `Model` is instantiated, to save time on this
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improve type-stability of loading subduction tables in
__init__
& f……ix two issues with BCS band-paths data - we now load a list of corrections into the tabulated band-paths data (corrections stored in `src/subduction-table-corrections.jl`)
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- this commits a large number of updates to the BandGraphs code; many aspects have received corrections, very aggressive performance optimizations (e.g., work-arrays), as well as algorithmic improvements (e.g., checks of articulation point), and many changes to the types - we also now do a much more general job of splitting degeneracies: in particular, we now allow splitting of degeneracies connected to non-nondegenerate nonmaximal irreps; this required multiset permutations. - the main point of entry at the moment is in `test/scan-separable-irreps.jl`
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a nit to Crystalline's
test/calc_bandreps.jl
: special casing no lon……ger needed (#59 has been resolved earlier)
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