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Return exc, vxc as float64 arrays.

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PiperOrigin-RevId: 480303057
This commit is contained in:
James Spencer
2022-10-11 10:13:38 +00:00
committed by Diego de las Casas
parent 789bc38a2e
commit affa162ac7
1 changed files with 4 additions and 1 deletions
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density_functional_approximation_dm21/density_functional_approximation_dm21/neural_numint.py
+4 -1
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@@ -786,4 +786,7 @@ class NeuralNumInt(numint.NumInt):
fxc = None # Second derivative not implemented fxc = None # Second derivative not implemented
kxc = None # Second derivative not implemented kxc = None # Second derivative not implemented
return exc, (vxc_0, vxc_1, vxc_2, vxc_3), fxc, kxc # PySCF C routines expect float64.
exc = exc.astype(np.float64)
vxc = tuple(v.astype(np.float64) for v in (vxc_0, vxc_1, vxc_2, vxc_3))
return exc, vxc, fxc, kxc