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[WIP] Additional exx kernels: Voxel averaged and Wigner-Seitz truncation #1282

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[WIP] Additional exx kernels: Voxel averaged and Wigner-Seitz truncation #1282

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2db40bc
Merge pull request #8 from JuliaMolSim/master
toschaefer Mar 6, 2026
2d8936e
Merge branch 'JuliaMolSim:master' into master
toschaefer Mar 11, 2026
e2135a3
Merge branch 'JuliaMolSim:master' into master
toschaefer Mar 16, 2026
aba4d00
Merge branch 'JuliaMolSim:master' into master
toschaefer May 19, 2026
e92b7d8
reintroduce WignerSeitzTruncatedCoulomb and VoxelAveraged
toschaefer Mar 10, 2026
ffc8984
little changes based on PR review
toschaefer May 30, 2026
74f5ab0
further changes based on PR review
toschaefer Jun 8, 2026
4fe0f07
Add non-spherical tests
mfherbst Jun 15, 2026
1a59c59
Split into extmodule
mfherbst Jun 15, 2026
fa42d03
Fix non-spherical cell coulomb test
mfherbst Jun 15, 2026
c82a863
changes based on PR review
toschaefer Jun 17, 2026
3b3807d
improve VoxelAveraged, add test for interaction kernel consistency
toschaefer Jun 22, 2026
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2 changes: 2 additions & 0 deletions Project.toml
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Original file line number Diff line number Diff line change
Expand Up @@ -14,6 +14,7 @@ DftFunctionals = "6bd331d2-b28d-4fd3-880e-1a1c7f37947f"
DifferentiationInterface = "a0c0ee7d-e4b9-4e03-894e-1c5f64a51d63"
DocStringExtensions = "ffbed154-4ef7-542d-bbb7-c09d3a79fcae"
FFTW = "7a1cc6ca-52ef-59f5-83cd-3a7055c09341"
FastGaussQuadrature = "442a2c76-b920-505d-bb47-c5924d526838"
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ForwardDiff = "f6369f11-7733-5829-9624-2563aa707210"
GPUArraysCore = "46192b85-c4d5-4398-a991-12ede77f4527"
Interpolations = "a98d9a8b-a2ab-59e6-89dd-64a1c18fca59"
Expand Down Expand Up @@ -88,6 +89,7 @@ DifferentiationInterface = "0.6.39, 0.7"
DocStringExtensions = "0.9"
DoubleFloats = "1"
FFTW = "1.5"
FastGaussQuadrature = "1.1.0"
FiniteDiff = "2"
FiniteDifferences = "0.12"
ForwardDiff = "1"
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6 changes: 4 additions & 2 deletions src/DFTK.jl
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Expand Up @@ -101,9 +101,11 @@ include("supercell.jl")
export Energies
include("Energies.jl")

export Coulomb, SphericallyTruncatedCoulomb
export Coulomb
export SphericallyTruncatedCoulomb
export WignerSeitzTruncatedCoulomb
export ShortRangeCoulomb, LongRangeCoulomb
export ProbeCharge, ReplaceSingularity
export ProbeCharge, ReplaceSingularity, VoxelAveraged
include("coulomb.jl")

export Hamiltonian
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