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update test
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-17
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+86
-17
lines changed

‎dptb/tests/test_from_v1json.py

Lines changed: 84 additions & 15 deletions
Original file line numberDiff line numberDiff line change
@@ -69,21 +69,90 @@ def test_bands(self):
6969
eigenstatus = bcal.get_bands(data=stru_data,
7070
kpath_kwargs=kpath_kwargs)
7171

72-
expected_bands =np.array([[-2.48727150e+01, -1.29382324e+01, -1.29382257e+01, -1.29382229e+01, -1.10868120e+01, -8.07862854e+00, -8.07862568e+00, -8.07861805e+00, 9.56408596e+00, 9.56408691e+00, 1.25271873e+01, 1.25271950e+01, 1.25271978e+01, 4.23655891e+01, 4.23656044e+01, 4.32170753e+01, 4.32170792e+01, 4.32170868e+01],
73-
[-2.41187267e+01, -1.61148472e+01, -1.42793083e+01, -1.42793045e+01, -1.03604565e+01, -8.68612957e+00, -5.90628624e+00, -5.90628576e+00, 2.25617599e+00, 5.51729870e+00, 5.51730347e+00, 5.61441135e+00, 5.90860081e+00, 2.50449829e+01, 2.82622643e+01, 2.82622776e+01, 2.84239502e+01, 3.07470131e+01],
74-
[-2.29336300e+01, -1.85238571e+01, -1.51972685e+01, -1.51972666e+01, -1.13513584e+01, -1.05228834e+01, -2.21334386e+00, -2.21334243e+00, -3.03742558e-01, -3.03741843e-01, -9.65526607e-03, 8.24528575e-01, 1.84810734e+00, 7.89270067e+00, 1.01749058e+01, 1.01749077e+01, 1.34912348e+01, 1.40874834e+01],
75-
[-2.29474239e+01, -1.84172096e+01, -1.56978197e+01, -1.50829716e+01, -1.10063257e+01, -9.69069576e+00, -2.91590619e+00, -2.64113235e+00, -1.43450952e+00, -4.38025206e-01, 1.01333761e+00, 1.07858098e+00, 3.61593747e+00, 7.17037296e+00, 9.29849529e+00, 1.00337200e+01, 1.38197346e+01, 1.42732258e+01],
76-
[-2.30109138e+01, -1.81435585e+01, -1.63736401e+01, -1.47889500e+01, -1.06536665e+01, -7.59100485e+00, -4.40897274e+00, -4.01978016e+00, -1.59141457e+00, -8.14805627e-02, 1.07713044e+00, 2.36757493e+00, 6.39950705e+00, 6.44096851e+00, 8.05662537e+00, 1.10570469e+01, 1.42302742e+01, 1.53123789e+01],
77-
[-2.30108986e+01, -1.81435699e+01, -1.63736362e+01, -1.47889528e+01, -1.06536646e+01, -7.59101057e+00, -4.40896845e+00, -4.01978016e+00, -1.59141552e+00, -8.14811662e-02, 1.07712996e+00, 2.36757469e+00, 6.39950800e+00, 6.44096851e+00, 8.05662632e+00, 1.10570469e+01, 1.42302704e+01, 1.53123856e+01],
78-
[-2.40611782e+01, -1.67647114e+01, -1.50329933e+01, -1.34557276e+01, -9.01750469e+00, -7.44570971e+00, -7.16721439e+00, -6.34023905e+00, 2.99699736e+00, 3.46649384e+00, 4.46376228e+00, 5.20905399e+00, 7.82006931e+00, 2.53436356e+01, 2.59452019e+01, 2.75783978e+01, 2.84669800e+01, 2.92158451e+01],
79-
[-2.48727150e+01, -1.29382324e+01, -1.29382257e+01, -1.29382229e+01, -1.10868120e+01, -8.07862854e+00, -8.07862568e+00, -8.07861805e+00, 9.56408596e+00, 9.56408691e+00, 1.25271873e+01, 1.25271950e+01, 1.25271978e+01, 4.23655891e+01, 4.23656044e+01, 4.32170753e+01, 4.32170792e+01, 4.32170868e+01],
80-
[-2.43790150e+01, -1.64551792e+01, -1.34435387e+01, -1.34435349e+01, -1.03514795e+01, -7.39460945e+00, -7.39460516e+00, -6.10483932e+00, 4.67000580e+00, 4.67000914e+00, 6.74771929e+00, 6.74772310e+00, 9.39733410e+00, 3.10563354e+01, 3.10563450e+01, 3.17371826e+01, 3.17371864e+01, 3.35946846e+01],
81-
[-2.35396881e+01, -1.85059109e+01, -1.37993116e+01, -1.37993116e+01, -1.08380241e+01, -7.56033421e+00, -7.56033087e+00, -3.32421374e+00, -4.98459250e-01, -4.98458147e-01, 4.68962049e+00, 4.68962288e+00, 7.64235640e+00, 1.68248940e+01, 1.68248997e+01, 2.04327011e+01, 2.04327030e+01, 2.12005653e+01],
82-
[-2.31961079e+01, -1.82634125e+01, -1.56346197e+01, -1.44923830e+01, -9.23417282e+00, -7.92826271e+00, -5.95008469e+00, -4.99026012e+00, -1.32351279e+00, -5.01590669e-01, 2.95195317e+00, 4.62497950e+00, 5.44099808e+00, 1.17575951e+01, 1.19310246e+01, 1.50337820e+01, 1.79441051e+01, 1.80985184e+01],
83-
[-2.29424934e+01, -1.80575047e+01, -1.62370167e+01, -1.56745434e+01, -8.23033428e+00, -7.16741085e+00, -6.62496185e+00, -5.73856449e+00, -1.48688376e+00, 1.80971527e+00, 2.45554900e+00, 3.85232139e+00, 4.23087120e+00, 5.92445564e+00, 6.44421244e+00, 8.21325207e+00, 1.44543571e+01, 1.44987440e+01],
84-
[-2.29404392e+01, -1.83383312e+01, -1.57138681e+01, -1.54623451e+01, -1.01436739e+01, -9.37874889e+00, -4.06893778e+00, -3.25271797e+00, -1.23538244e+00, -4.17988628e-01, 1.19791162e+00, 2.69611549e+00, 3.94141436e+00, 6.43033361e+00, 8.37113857e+00, 9.67157173e+00, 1.41308174e+01, 1.42368813e+01],
85-
[-2.29336300e+01, -1.85238571e+01, -1.51972685e+01, -1.51972666e+01, -1.13513584e+01, -1.05228834e+01, -2.21334386e+00, -2.21334243e+00, -3.03742558e-01, -3.03741843e-01, -9.65526607e-03, 8.24528575e-01, 1.84810734e+00, 7.89270067e+00, 1.01749058e+01, 1.01749077e+01, 1.34912348e+01, 1.40874834e+01]])
86-
72+
expected_bands =np.array([[-2.48738842e+01, -1.29387579e+01, -1.29387531e+01,
73+
-1.29387484e+01, -1.10866852e+01, -8.07882595e+00,
74+
-8.07881832e+00, -8.07881737e+00, 9.56978989e+00,
75+
9.56979179e+00, 1.25314865e+01, 1.25314980e+01,
76+
1.25315008e+01, 4.23717499e+01, 4.23717537e+01,
77+
4.32215462e+01, 4.32215538e+01, 4.32215614e+01],
78+
[-2.41191730e+01, -1.61150684e+01, -1.42791767e+01,
79+
-1.42791719e+01, -1.03606348e+01, -8.68642616e+00,
80+
-5.90601444e+00, -5.90600967e+00, 2.25788760e+00,
81+
5.51916361e+00, 5.51916647e+00, 5.61485243e+00,
82+
5.91050625e+00, 2.50469570e+01, 2.82641335e+01,
83+
2.82641392e+01, 2.84246483e+01, 3.07487679e+01],
84+
[-2.29339600e+01, -1.85236092e+01, -1.51975479e+01,
85+
-1.51975431e+01, -1.13508320e+01, -1.05211630e+01,
86+
-2.21044850e+00, -2.21044683e+00, -3.01877409e-01,
87+
-3.01874220e-01, -5.50282327e-03, 8.32842171e-01,
88+
1.85165548e+00, 7.89621782e+00, 1.01784697e+01,
89+
1.01784744e+01, 1.34970484e+01, 1.40907288e+01],
90+
[-2.29477081e+01, -1.84168339e+01, -1.56979408e+01,
91+
-1.50834084e+01, -1.10056238e+01, -9.68981457e+00,
92+
-2.91448879e+00, -2.63903880e+00, -1.43107760e+00,
93+
-4.35178548e-01, 1.01621652e+00, 1.08422828e+00,
94+
3.61865139e+00, 7.17336273e+00, 9.30155849e+00,
95+
1.00361338e+01, 1.38237772e+01, 1.42762747e+01],
96+
[-2.30109749e+01, -1.81430511e+01, -1.63737125e+01,
97+
-1.47896776e+01, -1.06530704e+01, -7.59097767e+00,
98+
-4.40895557e+00, -4.01798630e+00, -1.59009695e+00,
99+
-8.00317004e-02, 1.07963777e+00, 2.36884308e+00,
100+
6.40078640e+00, 6.44294930e+00, 8.05769444e+00,
101+
1.10569324e+01, 1.42315102e+01, 1.53139381e+01],
102+
[-2.30109730e+01, -1.81430492e+01, -1.63737125e+01,
103+
-1.47896767e+01, -1.06530619e+01, -7.59097576e+00,
104+
-4.40895939e+00, -4.01798677e+00, -1.59010005e+00,
105+
-8.00331011e-02, 1.07963753e+00, 2.36884212e+00,
106+
6.40078783e+00, 6.44294262e+00, 8.05769157e+00,
107+
1.10569296e+01, 1.42315063e+01, 1.53139343e+01],
108+
[-2.40614185e+01, -1.67648468e+01, -1.50328369e+01,
109+
-1.34554472e+01, -9.01719761e+00, -7.44597864e+00,
110+
-7.16829062e+00, -6.34035254e+00, 2.99600887e+00,
111+
3.46569014e+00, 4.46293497e+00, 5.20906973e+00,
112+
7.81929064e+00, 2.53426857e+01, 2.59447289e+01,
113+
2.75785408e+01, 2.84667950e+01, 2.92152786e+01],
114+
[-2.48738842e+01, -1.29387579e+01, -1.29387531e+01,
115+
-1.29387484e+01, -1.10866852e+01, -8.07882595e+00,
116+
-8.07881832e+00, -8.07881737e+00, 9.56978989e+00,
117+
9.56979179e+00, 1.25314865e+01, 1.25314980e+01,
118+
1.25315008e+01, 4.23717499e+01, 4.23717537e+01,
119+
4.32215462e+01, 4.32215538e+01, 4.32215614e+01],
120+
[-2.43795700e+01, -1.64551907e+01, -1.34434357e+01,
121+
-1.34434280e+01, -1.03514872e+01, -7.39513445e+00,
122+
-7.39513063e+00, -6.10492849e+00, 4.66958141e+00,
123+
4.66959238e+00, 6.74782705e+00, 6.74782896e+00,
124+
9.39744949e+00, 3.10566292e+01, 3.10566330e+01,
125+
3.17376080e+01, 3.17376156e+01, 3.35952110e+01],
126+
[-2.35389977e+01, -1.85056343e+01, -1.37990303e+01,
127+
-1.37990227e+01, -1.08380346e+01, -7.56264687e+00,
128+
-7.56264400e+00, -3.32416415e+00, -5.02199292e-01,
129+
-5.02196670e-01, 4.68519068e+00, 4.68519211e+00,
130+
7.63819790e+00, 1.68208370e+01, 1.68208504e+01,
131+
2.04270325e+01, 2.04270401e+01, 2.11967201e+01],
132+
[-2.31957893e+01, -1.82630310e+01, -1.56345882e+01,
133+
-1.44928350e+01, -9.23434162e+00, -7.92852402e+00,
134+
-5.95022917e+00, -4.99064732e+00, -1.32462871e+00,
135+
-5.02915382e-01, 2.95047784e+00, 4.62426805e+00,
136+
5.43929529e+00, 1.17566347e+01, 1.19293985e+01,
137+
1.50316639e+01, 1.79418583e+01, 1.80968723e+01],
138+
[-2.29426270e+01, -1.80574532e+01, -1.62369022e+01,
139+
-1.56748543e+01, -8.22931576e+00, -7.16701651e+00,
140+
-6.62407303e+00, -5.73891783e+00, -1.48577607e+00,
141+
1.81063569e+00, 2.45844960e+00, 3.85335517e+00,
142+
4.23286629e+00, 5.92695141e+00, 6.44531107e+00,
143+
8.21370125e+00, 1.44566507e+01, 1.44983978e+01],
144+
[-2.29406662e+01, -1.83379650e+01, -1.57140999e+01,
145+
-1.54625340e+01, -1.01433325e+01, -9.37792110e+00,
146+
-4.06694746e+00, -3.25191188e+00, -1.23258555e+00,
147+
-4.15170372e-01, 1.20202124e+00, 2.69886231e+00,
148+
3.94393396e+00, 6.43281651e+00, 8.37365723e+00,
149+
9.67361927e+00, 1.41347656e+01, 1.42384768e+01],
150+
[-2.29339600e+01, -1.85236092e+01, -1.51975479e+01,
151+
-1.51975431e+01, -1.13508320e+01, -1.05211630e+01,
152+
-2.21044850e+00, -2.21044683e+00, -3.01877409e-01,
153+
-3.01874220e-01, -5.50282327e-03, 8.32842171e-01,
154+
1.85165548e+00, 7.89621782e+00, 1.01784697e+01,
155+
1.01784744e+01, 1.34970484e+01, 1.40907288e+01]], dtype=np.float32)
87156
assert np.allclose(eigenstatus["eigenvalues"], expected_bands, atol=1e-4)
88157

89158

‎dptb/tests/test_get_fermi.py

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -9,7 +9,7 @@
99

1010

1111
def test_get_fermi():
12-
ckpt = f"{rootdir}/test_get_fermi/nnsk.best.pth"
12+
ckpt = f"{rootdir}/test_get_fermi/nnsk.best.pth" # 'hopping': {'method': 'poly2exp', 'rs': 5.0, 'w': 0.6},
1313
stru_data = f"{rootdir}/test_get_fermi/PRIMCELL.vasp"
1414

1515
model = build_model(checkpoint=ckpt)
@@ -20,5 +20,5 @@ def test_get_fermi():
2020
nel_atom = nel_atom,
2121
meshgrid=[30,30,30])
2222

23-
assert abs(efermi + 3.25725233554) < 1e-5
23+
assert abs(efermi + 3.194006085395813) < 1e-5
2424

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