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fix diag coulomb indices doc
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kevinsung committed Mar 27, 2024
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10 changes: 5 additions & 5 deletions python/ffsim/linalg/double_factorized_decomposition.py
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Expand Up @@ -132,11 +132,11 @@ def double_factorized(
It uses `scipy.optimize.minimize`, passing both the objective function
and its gradient. The diagonal Coulomb matrices returned by the optimization can be
optionally constrained to have only certain elements allowed to be nonzero.
This is achieved by passing the `diag_coulomb_mask` parameter, which is an
:math:`N \times N` matrix of boolean values where :math:`N` is the number of
orbitals. The nonzero elements of this matrix indicate where the diagonal Coulomb
matrices are allowed to be nonzero. Only the upper triangular part of the matrix is
used because the diagonal Coulomb matrices are symmetric.
This is achieved by passing the `diag_coulomb_indices` parameter, which is a
list of matrix entry indices (integer pairs) specifying where the diagonal Coulomb
matrices are allowed to be nonzero. Since the diagonal Coulomb matrices are
symmetric, only upper triangular indices should be given, i.e.,
pairs :math:`(i, j)` where :math:`i \leq j`.
References:
- `arXiv:1808.02625`_
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