Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Fix reference data for entangled units "dimer" test on Julia 1.11 #326

Merged
merged 15 commits into from
Nov 1, 2024
Merged

Fix reference data for entangled units "dimer" test on Julia 1.11 #326

Changes from all commits
Commits
Show all changes
15 commits
Select commit Hold shift + click to select a range
94c8fa2
Fix reference for entangled units trajectory on Julia 1.11
kbarros Oct 30, 2024
a8a7546
Add missing `@test`s
ddahlbom Oct 30, 2024
1089506
More `@test`s
ddahlbom Oct 30, 2024
4a8f4c1
Remove `@static` from version test
ddahlbom Oct 31, 2024
08ae585
Version-dependent reference data test
ddahlbom Oct 31, 2024
4ee681c
Another try
ddahlbom Oct 31, 2024
d7d851b
Println and bad ref for sanity check
ddahlbom Oct 31, 2024
31997e5
Remove static with broken ref data
ddahlbom Oct 31, 2024
0a6e69b
Broaden version condition
ddahlbom Oct 31, 2024
d726ea9
Another attempt to make it fail
ddahlbom Oct 31, 2024
afea412
Confirm still fails remotely
ddahlbom Oct 31, 2024
8b907b0
Fixed version
ddahlbom Oct 31, 2024
1c46215
Remove dash
ddahlbom Oct 31, 2024
c163dbd
More careful version inequalities
ddahlbom Oct 31, 2024
451fb41
Tweaks
kbarros Oct 31, 2024
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
33 changes: 20 additions & 13 deletions test/test_entangled_units.jl
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -66,20 +66,20 @@ end
set_field!(esys, [0, 0, 10])
randomize_spins!(esys)
minimize_energy!(esys)
esys.sys_origin.dipoles[1][3] ≈ -1/2
esys.sys_origin.dipoles[2][3] ≈ -1/2
@test esys.sys_origin.dipoles[1][3] ≈ -1/2
@test esys.sys_origin.dipoles[2][3] ≈ -1/2

set_field!(esys, [0, 0, -10])
randomize_spins!(esys)
minimize_energy!(esys)
esys.sys_origin.dipoles[1][3] ≈ 1/2
esys.sys_origin.dipoles[2][3] ≈ 1/2
@test esys.sys_origin.dipoles[1][3] ≈ 1/2
@test esys.sys_origin.dipoles[2][3] ≈ 1/2

set_field!(esys, [0, 0, 0])
randomize_spins!(esys)
minimize_energy!(esys; g_tol=1e-14)
norm(esys.sys_origin.dipoles[1]) < 1e-14
norm(esys.sys_origin.dipoles[2]) < 1e-14
@test norm(esys.sys_origin.dipoles[1]) < 1e-14
@test norm(esys.sys_origin.dipoles[2]) < 1e-14

# Test inter-bond exchange
pc = Sunny.as_general_pair_coupling(interactions.pair[1], esys.sys)
Expand All @@ -94,8 +94,7 @@ end


# Test dispersion against analytical formula for antisymmetric channel.
qpts = q_space_path(crystal, [[0, 1, 0], [1, 1, 0]], 5)
qs = qpts.qs
qs = [[0.2, 0.3, 0]]

ω_ref(q, J, J′) = J*sqrt(1 + 2(J′/J) * cos(2π*q))
ωs_analytical = ω_ref.([q[1] for q in qs], J, J′)
Expand All @@ -105,26 +104,34 @@ end
set_coherent!(esys, [0, 1/√2, -1/√2, 0], unit)
end
swt = SpinWaveTheory(esys; measure=Sunny.empty_measurespec(sys), regularization=0.0)
disp = dispersion(swt, qpts)
disp = dispersion(swt, qs)
ωs_numerical = disp[1,:]

@test all(both -> isapprox(both[1], both[2]; atol=1e-12), zip(ωs_analytical, ωs_numerical))


# Test classical dynamics and perform golden test.
esys = repeat_periodically(esys, (8, 1, 1))
energies = range(0, 2, 10)
energies = range(0, 2, 5)
dt = 0.1
measure = ssf_trace(esys)
sc = SampledCorrelations(esys; dt, energies, measure)
integrator = Langevin(dt ; damping=0.4, kT=0.05)
integrator = Langevin(dt; damping=0.4, kT=0.05)

for _ in 1:100
step!(esys, integrator)
end
add_sample!(sc, esys)
res = intensities(sc, qpts; energies, kT=0.05)
intensities_ref = [-0.0009151914880177183 -0.002340042772876626 -0.0037316702420023395 -0.002340042772876612 -0.0009151914880177183; 0.02116154679963919 0.05967703767242055 0.009161242329689078 0.03233210977077469 0.02116154679963919; -0.04206086791537969 -0.2227189243447692 -0.12040711429107293 -0.025389877189384635 -0.04206086791537969; 0.3962131659090294 2.7150236439903197 4.3968225602687 0.5625477581811109 0.3962131659090294; 8.48497330044607 17.689468342820923 14.169270995083266 3.1979660472637534 8.48497330044607; 17.1145045637742 21.877166922282075 10.751399167760733 3.8125499846147113 17.1145045637742; 8.490961712258231 5.100854031990811 0.6862255516496436 0.8503635473494539 8.490961712258231; -0.3334143274663385 -0.966097718147396 -0.1252420669485946 -0.2868227954981837 -0.3334143274663385; 0.07518063142323421 0.2337350060517672 0.13638239262286792 0.012717547170902647 0.07518063142323421; -0.09925761646769077 -0.29077390054022495 -0.03237049466881591 -0.290773900540224 -0.09925761646769077]
res = intensities(sc, qs; energies, kT=0.05)

# Julia 1.11 slightly changes the SVD, which leads to a different
# decomposition of "general" pair interactions. Small numerical differences
# can be amplified over a long dynamical trajectory.
@static if v"1.10" <= VERSION < v"1.11"
intensities_ref = [0.03781658031882558; 0.16151778881111165; -0.0037168273786800762; 0.003932155182202315; 0.004622186821935108;;]
elseif v"1.11" <= VERSION
intensities_ref = [0.06308051766790573; 0.3382120639629263; 0.01923042197493646; -0.0008116785050247188; 0.013219669220764382;;]
end
@test isapprox(res.data, intensities_ref)
end

Expand Down
Loading