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add more tests #10

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Oct 7, 2024
Merged

add more tests #10

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1,777 changes: 1,777 additions & 0 deletions tests/static/v_3_1/Al_nonmag_minimize/AtomicOrbitals00.dat
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1,777 changes: 1,777 additions & 0 deletions tests/static/v_3_1/Al_nonmag_minimize/AtomicOrbitals01.dat
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2 changes: 2 additions & 0 deletions tests/static/v_3_1/Al_nonmag_minimize/energy-structOpt.dat
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Original file line number Diff line number Diff line change
@@ -0,0 +1,2 @@
0 -8.407618848267
1 -8.407620196024
6 changes: 6 additions & 0 deletions tests/static/v_3_1/Al_nonmag_minimize/energy.dat
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0 0.51873500 -8.374397140792 -8.375653452824 -8.375339374816 0.548909586506 0.170929939349
1 1.07012300 -8.406687930401 -8.407894920042 -8.407593172632 0.502038873143 0.164219287022
2 1.60928500 -8.406411982169 -8.407618611633 -8.407316954267 0.507931675213 0.164170282396
3 2.13736700 -8.406411912372 -8.407618848267 -8.407317114293 0.508479272201 0.164211974497
0 2.66444900 -8.406413265854 -8.407620224909 -8.407318485145 0.508609614122 0.164215125555
1 3.18587000 -8.406413233347 -8.407620196024 -8.407318455355 0.508633779286 0.164215618466
8 changes: 8 additions & 0 deletions tests/static/v_3_1/Al_nonmag_minimize/eps.dat
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# Eigenspectrum: all energies in eV
# -ik- | i = 1 2 3 4 5 6 7 8 9 10 11 12 13
1 -5.140038 1.419224 1.423872 1.428536 5.933779 5.939521 5.945120 7.774347 7.779574 7.784679 11.463273 11.463459 11.463596
2 -4.019260 -1.803237 2.489787 2.496469 4.627522 4.635166 7.018586 7.023939 8.803479 9.161705 9.167992 10.894085 11.166226
3 -2.906417 -0.705925 -0.705880 1.461514 3.579838 5.698627 5.698764 7.808472 8.093328 10.143470 10.143565 12.200294 12.207074
4 -4.019299 -1.803145 2.493046 2.493064 4.631338 4.631504 7.021201 7.021233 8.803418 9.164712 9.165028 10.894122 11.166348
5 -2.906458 -0.709336 -0.702410 1.461617 3.579725 5.694210 5.703137 7.808583 8.093193 10.140667 10.146267 12.201126 12.210487
6 -1.801183 0.377564 0.382358 0.387284 2.552433 2.557647 2.562490 4.693154 13.173206 13.179294 13.185263 14.433105 14.433409
Empty file added tests/static/v_3_1/Al_nonmag_minimize/fftwisdom.dat
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6 changes: 6 additions & 0 deletions tests/static/v_3_1/Al_nonmag_minimize/residue.dat
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Original file line number Diff line number Diff line change
@@ -0,0 +1,6 @@
0 0.00541703
1 0.00143537
2 0.000164304
3 3.73351e-05
0 1.02811e-05
1 5.2422e-06
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