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

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

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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
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22 changes: 15 additions & 7 deletions test/test_entangled_units.jl
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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 Down Expand Up @@ -124,7 +124,15 @@ end
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]

# 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 = [-0.0009151914880177183 -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]
elseif v"1.11" <= VERSION
intensities_ref = [-0.005898711265804917 0.00037194381298070534 -0.007139302988678504 0.0003719438129806763 -0.005898711265804917; -0.021174997374043665 0.04366825611810105 0.007169734714023062 0.05743679447787905 -0.021174997374043665; -0.0898921215977289 -0.026851190523929185 -0.21509883592744028 -0.13293335904345077 -0.0898921215977289; 0.07554637005717268 1.0310198342691788 7.6305129282212 2.0138084437390957 0.07554637005717268; 9.029181600659825 4.6645584970233935 26.007406182009305 12.508876537699672 9.029181600659825; 19.33194294971418 4.561683298052969 21.585685225141788 15.176512232105381 19.33194294971418; 9.190329239958585 0.5342077291704622 2.3267523495368336 3.3977085221103662 9.190329239958585; -0.5730586490317443 -0.36243855204206615 -0.2377418272654857 -0.7846957436907301 -0.5730586490317443; 0.4227065393257319 -0.0978593259945275 0.5472087416056827 0.03159040448673515 0.4227065393257319; -0.08949094320156001 -0.3280980521751531 0.015933918006198686 -0.32809805217515364 -0.08949094320156001]
end
@test isapprox(res.data, intensities_ref)
end

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