Tweak bookkeeping in LOBPCG #980
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No, unfortunately not, here is a reproducer (you'll need the Artifacts.toml from dftk in your active project). using LazyArtifacts
using DFTK
using AtomsIO
using Random
lattice = [0.0133767 3.95139 3.81366;
3.70274 -0.113618 3.76523;
3.78117 3.8285 0.0147007]
atoms = [ElementPsp(:Al; psp=load_psp(artifact"pd_nc_sr_pbe_stringent_0.4.1_upf/Al.upf"))]
positions = [zeros(3)]
model = model_PBE(lattice, atoms, positions;
smearing=Smearing.Gaussian(), temperature=1e-3)
basis = PlaneWaveBasis(model; Ecut=10, kgrid=[6,6,6]);
Random.seed!(20)
scfres = self_consistent_field(basis; maxiter=2); |
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@antoine-levitt ping |
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Hrmf it's still super annoying, I'll give it a shot but no promises...
Sorry I'm dense, but how do I do that? activate DFTK doesn't seem to do |
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If you activate / instantiate the lobpcg_fix branch and have AtomsIO installed in your general environment, it should work, since the DFTK source tree already includes the using Pkg; Pkg.add(["AtomsIO"])
Pkg.activate("/path/to/your/location/of/lobpcg_fix/branch")
... paste code above ... |
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Updated reproducer with current master: using DFTK
using AtomsIO
using Random
using PseudoPotentialData
lattice = [0.0133767 3.95139 3.81366;
3.70274 -0.113618 3.76523;
3.78117 3.8285 0.0147007]
atoms = [ElementPsp(:Al, PseudoFamily("dojo.nc.sr.pbe.v0_4_1.oncvpsp3.stringent.upf"))]
positions = [zeros(3)]
model = model_DFT(lattice, atoms, positions; functionals=LDA(), smearing=Smearing.Gaussian(), temperature=1e-3)
basis = PlaneWaveBasis(model; Ecut=10, kgrid=[6,6,6])
Random.seed!(20)
scfres = self_consistent_field(basis; maxiter=2) |
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@mfherbst does that fix #979?