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Fix index tensor device mismatch by moving to CPU #195

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Fix index tensor device mismatch by moving to CPU #195

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4 changes: 2 additions & 2 deletions src/dxtb/_src/scf/unrolling/default.py
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Original file line number Diff line number Diff line change
Expand Up @@ -181,7 +181,7 @@ def scf(
break

# save all necessary variables for converged system
iconv = idxs[conv]
iconv = idxs[conv.cpu()]
q_converged[iconv, :mpdim, :norb] = q[conv, ..., :]
ch[iconv, :norb, :norb] = self._data.hamiltonian[conv, :, :]
cevecs[iconv, :norb, :norb] = self._data.evecs[conv, :, :]
Expand Down Expand Up @@ -247,7 +247,7 @@ def scf(

# cull local variables
q = q[~conv, :mpdim, :norb]
idxs = idxs[~conv]
idxs = idxs[~conv.cpu()]

if self._data.charges["mono"] is not None:
self._data.charges["mono"] = torch.Size(
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