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Fix a bug with irreducible kpoints in IBZ #46

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merged 2 commits into from
Nov 4, 2022
Merged

Fix a bug with irreducible kpoints in IBZ #46

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0fd4985
fix a bug with ireducible kpoints in IBZ
LittleBug Nov 4, 2022
2084dd0
Merge branch 'dev' into dev_kun
LittleBug Nov 4, 2022
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17 changes: 11 additions & 6 deletions toolbox/test_extend.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -14,7 +14,7 @@ using PyCall
const PySpatial = PyNULL()
using BrillouinZoneMeshes.LinearAlgebra
using SymmetryReduceBZ
using SymmetryReduceBZ.Symmetry: calc_ibz, inhull
using SymmetryReduceBZ.Symmetry: calc_ibz, inhull, calc_pointgroup, complete_orbit
import SymmetryReduceBZ.Utilities: get_uniquefacets
import QHull
include("default_colors.jl")
Expand Down Expand Up @@ -132,9 +132,9 @@ convention = "ordinary"

br = BZMeshes.Brillouin(lattice=lattice, atoms=atoms, positions=positions)
#br = BZMeshes.Brillouin(lattice=lattice)
msize = (8, 8, 8)
msize = (4, 4, 4)

bzmesh = UniformBZMesh(br=br, size=msize, shift=[false, false, false])
bzmesh = UniformBZMesh(br=br, size=msize, shift=[true, true, true])
meshmap = MeshMap(bzmesh)

recip_lattice = lattice_vector(bzmesh)
Expand Down Expand Up @@ -168,10 +168,15 @@ println(fullmesh)
reducedmesh = [fullmesh[i] for i in meshmap.irreducible_indices]

reducedmesh = []
pointgroup = calc_pointgroup(Matrix{Float64}(lattice_vector(bzmesh)))
points = [ibz.points[i, :] for i in 1:size(ibz.points, 1)]
for idx in meshmap.irreducible_indices
sym_points = [fullmesh[pidx] for pidx in meshmap.inv_map[idx]]
points = [ibz.points[i, :] for i in 1:size(ibz.points, 1)]
point = get_closest_point(points, sym_points)
# sym_points = [fullmesh[pidx] for pidx in meshmap.inv_map[idx]]
orbit = complete_orbit(fullmesh[idx], Matrix{Float64}.(pointgroup))
orbit = [orbit[:, i] for i in 1:size(orbit, 2)]
# println(size(orbit))
point = get_closest_point(points, orbit)
# println(sym_points, " -> ", point)
push!(reducedmesh, point)
end

Expand Down