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update test
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‎dptb/tests/test_from_v1json.py

Lines changed: 71 additions & 18 deletions
Original file line numberDiff line numberDiff line change
@@ -146,24 +146,77 @@ def test_bands(self):
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device=model.device)
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stru_data = f"{rootdir}/json_model/silicon.vasp"
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AtomicData_options = {"r_max": 2.6, "oer_max":2.5}
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eigenstatus = bcal.get_bands(data=stru_data,
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kpath_kwargs=kpath_kwargs,Atomic_options=AtomicData_options)
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expected_bands =np.array([[-20.259584 , -8.328452 , -8.328452 , -8.328451 , -5.782879 , -5.782879 , -5.7828774 , -4.800206 , -0.8470682 , -0.8470663 , 4.9619126 , 4.961913 , 4.9619136 , 6.4527135 , 6.452714 , 6.452715 , 10.1427765 , 10.142781 ],
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[-19.173727 , -11.876228 , -10.340221 , -10.34022 , -6.861969 , -4.9920564 , -2.1901789 , -2.1901765 , -0.9258757 , 0.76235735, 4.2745295 , 4.2745323 , 4.990632 , 5.55916 , 5.559161 , 8.533346 , 8.716906 , 11.661528 ],
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[-16.172304 , -16.172298 , -11.271987 , -11.271983 , -7.4252186 , -7.4252176 , 2.1354833 , 2.135485 , 2.4157436 , 2.4157462 , 2.7901921 , 2.7901928 , 3.6496053 , 3.649607 , 4.6478515 , 4.6478524 , 11.951376 , 11.951382 ],
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[-16.322428 , -15.988458 , -11.912281 , -11.193047 , -7.3037252 , -6.193884 , 1.205529 , 1.386399 , 1.6548665 , 1.8747401 , 2.580269 , 3.005812 , 3.4153423 , 4.022218 , 5.4699235 , 6.23605 , 11.671546 , 11.832637 ],
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[-16.799667 , -15.46194 , -12.612725 , -10.942198 , -6.9641047 , -3.7625234 , -0.7360446 , 0.28918347, 0.47772366, 0.6291326 , 2.4882295 , 3.1617444 , 4.0417986 , 4.6302714 , 6.5749364 , 8.062847 , 10.855666 , 11.509191 ],
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[-16.799667 , -15.461945 , -12.612727 , -10.9422035 , -6.9641085 , -3.7625222 , -0.73604566, 0.28918162, 0.4777242 , 0.62913096, 2.4882276 , 3.1617427 , 4.041798 , 4.6302724 , 6.5749335 , 8.062847 , 10.855668 , 11.509187 ],
160-
[-19.12568 , -12.3842125 , -11.161121 , -9.196095 , -5.6751695 , -4.8814125 , -3.031833 , -2.0943422 , -2.0460339 , 0.7482071 , 3.5014281 , 4.8715053 , 5.2672033 , 5.640518 , 6.8847284 , 7.1940207 , 10.2244625 , 10.705325 ],
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[-20.259584 , -8.328452 , -8.328452 , -8.328451 , -5.782879 , -5.782879 , -5.7828774 , -4.800206 , -0.8470682 , -0.8470663 , 4.9619126 , 4.961913 , 4.9619136 , 6.4527135 , 6.452714 , 6.452715 , 10.1427765 , 10.142781 ],
162-
[-19.503462 , -12.068741 , -9.1723 , -9.172297 , -6.1124167 , -4.959279 , -4.959278 , -1.1632957 , -1.1632944 , -1.1617142 , 4.8985996 , 5.257441 , 5.257443 , 6.191231 , 6.2036867 , 6.203688 , 10.432747 , 10.432751 ],
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[-18.410772 , -14.457038 , -9.623036 , -9.623032 , -6.8522253 , -5.3134403 , -5.3134394 , 0.34697238, 0.3469742 , 1.5420008 , 3.4220562 , 3.4220574 , 5.17151 , 5.250026 , 7.019237 , 7.0192394 , 10.747205 , 10.747212 ],
164-
[-17.752392 , -14.654745 , -11.930272 , -10.688241 , -5.6049733 , -4.517258 , -2.4019077 , -0.54922515, -0.42735893, 1.6003915 , 2.3744426 , 3.288959 , 4.6278877 , 4.90705 , 7.08742 , 9.220286 , 9.723419 , 11.138031 ],
165-
[-16.101318 , -16.101318 , -12.243194 , -12.243191 , -3.945867 , -3.9458647 , -2.42533 , -2.4253287 , 2.3399496 , 2.3399508 , 2.8937058 , 2.893708 , 3.2351081 , 3.235109 , 7.9230847 , 7.9230857 , 11.04461 , 11.044615 ],
166-
[-16.138231 , -16.138226 , -11.826924 , -11.826924 , -6.087353 , -6.087353 , 0.08484415, 0.08484493, 2.342462 , 2.3424625 , 2.8806267 , 2.8806279 , 3.2753062 , 3.2753084 , 6.610969 , 6.6109715 , 11.579055 , 11.579056 ],
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[-16.172304 , -16.172298 , -11.271987 , -11.271983 , -7.4252186 , -7.4252176 , 2.1354833 , 2.135485 , 2.4157436 , 2.4157462 , 2.7901921 , 2.7901928 , 3.6496053 , 3.649607 , 4.6478515 , 4.6478524 , 11.951376 , 11.951382 ]])
168-
151+
kpath_kwargs=kpath_kwargs)
152+
expected_bands = np.array([[-28.032394 , -12.518021 , -8.789028 , -8.789027 ,
153+
-8.78902 , -6.074078 , -6.074069 , -6.0740604 ,
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17.192019 , 17.192028 , 22.030336 , 22.030338 ,
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22.03035 , 23.343376 , 23.343376 , 23.343384 ,
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28.18668 , 28.186697 ],
157+
[-26.710665 , -17.258825 , -11.786415 , -11.786402 ,
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-6.316819 , -6.08972 , -2.2474113 , -2.2474105 ,
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15.599638 , 18.773561 , 20.637032 , 21.751331 ,
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21.751333 , 22.788795 , 22.788813 , 26.043669 ,
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26.558607 , 29.842487 ],
162+
[-22.908417 , -22.90841 , -13.267318 , -13.267316 ,
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-5.855864 , -5.8558598 , 0.13847035, 0.13847637,
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17.0159 , 17.0159 , 21.383863 , 21.383865 ,
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22.246996 , 22.247007 , 22.64281 , 22.642822 ,
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29.825714 , 29.825722 ],
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[-23.125595 , -22.677975 , -13.552594 , -13.126421 ,
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-6.040592 , -5.239112 , -0.16200367, 0.15783598,
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17.022974 , 17.076164 , 20.278925 , 21.015097 ,
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21.579382 , 22.268646 , 23.596603 , 24.191101 ,
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29.491728 , 29.689163 ],
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[-23.748362 , -21.997149 , -13.956201 , -12.712631 ,
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-6.524768 , -3.9821868 , -0.98925126, 0.1548973 ,
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17.227066 , 17.242361 , 18.778227 , 20.15013 ,
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22.017757 , 22.306322 , 24.653385 , 25.92878 ,
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28.555614 , 29.325285 ],
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[-23.748354 , -21.997162 , -13.956195 , -12.712616 ,
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-6.5247726 , -3.9821932 , -0.98925066, 0.15489526,
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17.22706 , 17.242352 , 18.778234 , 20.150133 ,
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22.017756 , 22.306314 , 24.653393 , 25.928793 ,
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28.555605 , 29.325268 ],
182+
[-26.629864 , -17.600563 , -12.377507 , -10.340946 ,
183+
-8.252066 , -4.5056643 , -3.1107721 , -1.5953344 ,
184+
16.209995 , 17.483477 , 20.519865 , 21.010235 ,
185+
22.459747 , 22.790142 , 24.399433 , 24.6775 ,
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28.152231 , 28.817282 ],
187+
[-28.032394 , -12.518021 , -8.789028 , -8.789027 ,
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-8.78902 , -6.074078 , -6.074069 , -6.0740604 ,
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17.192019 , 17.192028 , 22.030336 , 22.030338 ,
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22.03035 , 23.343376 , 23.343376 , 23.343384 ,
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28.18668 , 28.186697 ],
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[-27.095016 , -16.587624 , -10.282119 , -10.282109 ,
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-9.392605 , -4.47474 , -4.4747334 , -2.0351746 ,
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16.790812 , 16.79082 , 21.469982 , 21.469984 ,
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22.261318 , 23.112501 , 23.889814 , 23.889832 ,
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28.476255 , 28.476261 ],
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[-25.650513 , -19.811338 , -11.168917 , -11.168911 ,
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-9.854099 , -3.526547 , -3.5265448 , 0.52536994,
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17.867775 , 17.86778 , 18.799477 , 18.799482 ,
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22.678572 , 22.67859 , 25.41526 , 25.415262 ,
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28.463633 , 28.463642 ],
202+
[-24.895058 , -20.650934 , -13.44941 , -12.120061 ,
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-7.257396 , -3.5902717 , -2.117014 , 0.15689819,
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17.095425 , 17.784517 , 18.656044 , 19.36713 ,
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22.366032 , 22.408947 , 25.288326 , 26.88247 ,
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27.520784 , 28.909798 ],
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[-22.888115 , -22.888107 , -13.577753 , -13.577752 ,
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-5.001314 , -5.0013084 , -0.38720337, -0.38719827,
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17.119455 , 17.11947 , 19.495407 , 19.495422 ,
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21.823872 , 21.823875 , 25.932095 , 25.9321 ,
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28.705719 , 28.705719 ],
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[-22.898304 , -22.898302 , -13.427348 , -13.427342 ,
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-5.4427934 , -5.442793 , -0.10512064, -0.10511683,
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17.060398 , 17.060402 , 20.222359 , 20.222364 ,
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21.842312 , 21.842323 , 24.5921 , 24.5921 ,
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29.378563 , 29.378567 ],
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[-22.908417 , -22.90841 , -13.267318 , -13.267316 ,
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-5.855864 , -5.8558598 , 0.13847035, 0.13847637,
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17.0159 , 17.0159 , 21.383863 , 21.383865 ,
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22.246996 , 22.247007 , 22.64281 , 22.642822 ,
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29.825714 , 29.825722 ]])
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assert np.allclose(eigenstatus["eigenvalues"], expected_bands, atol=1e-4)

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