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Add initial exact exchange implementation #942

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Add initial exact exchange implementation #942

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0a447fd
Exact exchange
mfherbst Jan 2, 2024
0c26b76
Hybrids
mfherbst Jan 4, 2024
79629f2
Update silicon_exx.jl
mfherbst Jan 4, 2024
f71042e
Update standard_models.jl
mfherbst Jan 4, 2024
b1948b8
Update operators.jl
mfherbst Jan 4, 2024
e8bee21
Fix
mfherbst Jan 4, 2024
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Update silicon_exx.jl
@mfherbst
mfherbst authored Jan 4, 2024
commit 79629f21f1bcb228b470667636e82a1523b2dddd
2 changes: 1 addition & 1 deletion examples/silicon_exx.jl
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Original file line number Diff line number Diff line change
@@ -10,7 +10,7 @@ atoms = [Si, Si]
positions = [ones(3)/8, -ones(3)/8]

model = model_PBE(lattice, atoms, positions)
basis = PlaneWaveBasis(model; Ecut=30, kgrid=[1, 1, 1])
basis = PlaneWaveBasis(model; Ecut=20, kgrid=[1, 1, 1])
scfres = self_consistent_field(basis; tol=1e-6)

# Run hybrid-DFT tuning some DFTK defaults