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Bands #12

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Bands #12

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3c7a850
initial commit for compute_bands, take in an explicit kpath, store kp…
WuyihanVictor Mar 7, 2024
0769022
add scf maxtime
WuyihanVictor Mar 12, 2024
882f47b
check SCF convergence before POSTSCF, and output SCF JSON after JLD2
WuyihanVictor Apr 21, 2024
adae54f
save compute_bands.json
WuyihanVictor Apr 29, 2024
60df973
Update iron.json
WuyihanVictor Apr 29, 2024
88169bb
test
WuyihanVictor Jul 4, 2024
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1 change: 1 addition & 0 deletions Project.toml
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Original file line number Diff line number Diff line change
Expand Up @@ -6,6 +6,7 @@ version = "0.1.6"
[deps]
AtomsBase = "a963bdd2-2df7-4f54-a1ee-49d51e6be12a"
DFTK = "acf6eb54-70d9-11e9-0013-234b7a5f5337"
Dates = "ade2ca70-3891-5945-98fb-dc099432e06a"
DocStringExtensions = "ffbed154-4ef7-542d-bbb7-c09d3a79fcae"
HDF5 = "f67ccb44-e63f-5c2f-98bd-6dc0ccc4ba2f"
InteractiveUtils = "b77e0a4c-d291-57a0-90e8-8db25a27a240"
Expand Down
37 changes: 29 additions & 8 deletions src/AiidaDFTK.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -11,6 +11,7 @@
using Unitful
using UnitfulAtomic
using Pkg
using Dates

export run_json

Expand Down Expand Up @@ -64,12 +65,14 @@
ρ = guess_density(basis, system)
checkpointfile = data["scf"]["checkpointfile"]
checkpointargs = kwargs_scf_checkpoints(basis; filename=checkpointfile, ρ)
scfres = self_consistent_field(basis; checkpointargs..., kwargs...)
maxtime = get(data["scf"], "maxtime", nothing)
maxtime = maxtime !== nothing ? Second(maxtime) : Year(1)
scfres = self_consistent_field(basis; checkpointargs..., kwargs..., maxtime)

output_files = [checkpointfile, "self_consistent_field.json"]
save_scfres("self_consistent_field.json", scfres; save_ψ=false, save_ρ=false)
save_ψ = get(data["scf"], "save_ψ", false)
save_scfres(checkpointfile, scfres; save_ψ, save_ρ=true)
save_scfres("self_consistent_field.json", scfres; save_ψ=false, save_ρ=false) #output json after jld2, facilitating checking if checkpoint saved correctly
(; scfres, output_files)
end

Expand All @@ -90,10 +93,23 @@
for calc in postscf_calcs
funcname = calc["\$function"]
kwargs = parse_kwargs(get(calc, "\$kwargs", Dict()))
results = getproperty(DFTK, Symbol(funcname))(scfres; kwargs...)

store_hdf5(funcname * ".hdf5", (; funcname, results))
push!(output_files, funcname * ".hdf5")
if funcname == "compute_bands"
kpath = pop!(kwargs, :kpath, nothing)
if kpath !== nothing
kpath = convert(Vector{Vector{Float64}}, kpath)
else
error("kpath is not provided for compute_bands")

Check warning on line 102 in src/AiidaDFTK.jl

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src/AiidaDFTK.jl#L102 

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end
kpath = ExplicitKpoints(kpath)
bands = getproperty(DFTK, Symbol(funcname))(scfres, kpath; kwargs...)
save_bands("compute_bands.json", bands)
push!(output_files, "compute_bands.json")
else
results = getproperty(DFTK, Symbol(funcname))(scfres; kwargs...)
store_hdf5(funcname * ".hdf5", (; funcname, results))
push!(output_files, funcname * ".hdf5")
end
end
(; output_files)
end
Expand Down Expand Up @@ -146,9 +162,14 @@
(; scfres, output_files) = run_scf(data, system, basis)
append!(all_output_files, output_files)

# Run Post SCF routines
(; output_files) = run_postscf(data, scfres)
append!(all_output_files, output_files)
# Run Post SCF routines only after SCF converged
if isfile("self_consistent_field.json")
scf_json = JSON3.read(read("self_consistent_field.json", String))
if get(scf_json, "converged", false)
(; output_files) = run_postscf(data, scfres)
append!(all_output_files, output_files)
end
end

# Dump timings
timingfile = "timings.json"
Expand Down
83 changes: 76 additions & 7 deletions test/iron.json
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Original file line number Diff line number Diff line change
Expand Up @@ -45,28 +45,97 @@
},
"basis_kwargs": {
"kgrid": [
2,
2,
2
6,
6,
6
],
"Ecut": 10
"Ecut": 20
},
"scf": {
"$function": "self_consistent_field",
"checkpointfile": "scfres.jld2",
"save_ψ": true,
"maxtime": 3000,
"$kwargs": {
"mixing": {
"$symbol": "KerkerDosMixing"
"$symbol": "KerkerDosMixing"
},
"is_converged": {
"$symbol": "ScfConvergenceEnergy",
"$args": 1.0e-4
"$symbol": "ScfConvergenceEnergy",
"$args": 1.0e-1
}
}
},
"postscf": [
{
"$function": "compute_forces_cart"
},
{
"$function": "compute_bands",
"$kwargs": {
"kpath": [
[
0.0,
0.0,
0.0
],
[
0.1,
0.0,
0.1
],
[
0.2,
0.0,
0.2
],
[
0.3,
0.0,
0.3
],
[
0.4,
0.0,
0.4
],
[
0.5,
0.0,
0.5
],
[
0.5,
0.0,
0.5
],
[
0.525,
0.05,
0.525
],
[
0.55,
0.1,
0.55
],
[
0.575,
0.15,
0.575
],
[
0.6,
0.2,
0.6
],
[
0.625,
0.25,
0.625
]
]
}
}
]
}
2 changes: 1 addition & 1 deletion test/runtests.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -214,7 +214,7 @@ using UnitfulAtomic
end
end

run_functionality_test("iron.json", -117.153287)
run_functionality_test("iron.json", -124.1652766)
run_functionality_test("silicon_bands.json", -7.8380925; bands=true)
end
end
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