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Fix: align NumPy/PyTorch backends with C++ backend for dI/dV - #69

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GianmarcoMidena wants to merge 9 commits into
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66-numpy-and-pytorch-backends-diverge-from-official-c-backend-for-didv-on-4n-coronene-examples
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Fix: align NumPy/PyTorch backends with C++ backend for dI/dV#69
GianmarcoMidena wants to merge 9 commits into
masterfrom
66-numpy-and-pytorch-backends-diverge-from-official-c-backend-for-didv-on-4n-coronene-examples

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@GianmarcoMidena

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Closes #66

Add py, px, dyz, dxz orbital types to verify consistency between C++ and other backends in dI/dV calculations.
Body:
- checks C++ vs alternative dI/dV backends
- covers single-orbital tip/sample pairs for the intended sp/spd combinations
Correct bugs in NumPy and PyTorch backends that caused incorrect results when computing dI/dV for px/py tip orbitals with d-orbital samples.
@GianmarcoMidena GianmarcoMidena linked an issue Aug 7, 2026 that may be closed by this pull request
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NumPy and PyTorch backends diverge from official C++ backend for dI/dV

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