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Fix bug canonical_mo_coeff #4

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Fix bug canonical_mo_coeff #4

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2 changes: 1 addition & 1 deletion tencirchem/utils/misc.py
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Original file line number Diff line number Diff line change
Expand Up @@ -103,7 +103,7 @@ def rdm_mo2ao(rdm: np.ndarray, mo_coeff: np.ndarray):
def canonical_mo_coeff(mo_coeff: np.ndarray):
# make the first large element positive
# all elements smaller than 1e-5 is highly unlikely (at least 1e10 basis)
largest_elem_idx = np.argmax(1e-5 < np.abs(mo_coeff), axis=0)
largest_elem_idx = np.argmax(np.where(1e-5 < np.abs(mo_coeff),mo_coeff,0), axis=0)
largest_elem = mo_coeff[(largest_elem_idx, np.arange(len(largest_elem_idx)))]
return mo_coeff * np.sign(largest_elem).reshape(1, -1)

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