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Fix inconsistencies in the documentation compared to the paper#29

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tovrstra:bugfix/psd-units
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Fix inconsistencies in the documentation compared to the paper#29
tovrstra wants to merge 5 commits into
molmod:mainfrom
tovrstra:bugfix/psd-units

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@tovrstra tovrstra commented May 13, 2026

Fixes #28

Other related corrections:

  • Replace some occurrences of $\hat{C}_k$ by $\hat{I}_k$ where the latter should have been used.
  • Mention definitions of Fourier transforms in the Notation section (which is now "Notation and Conventions")
  • Update docs/conf.py to make it work with the latest version of the documentation dependencies
  • Update pre-commit hooks to latest versions
  • Add missing factor $M$ in the denominator of one of the last equations in the theory overview.

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Pull request overview

This PR updates the STACIE documentation to align notation and scaling conventions with the referenced paper (notably moving the factor (h) into the definition of (C_k)), adds explicit Fourier transform conventions, and refreshes tooling/configuration for building and maintaining the docs.

Changes:

  • Adjust discrete PSD/ACF formulas to include (h) in (C_k) and propagate the change through related derivations and definitions.
  • Expand the “Notation” section into “Notation and Conventions” with explicit continuous/discrete Fourier transform definitions.
  • Modernize Sphinx conf.py version retrieval and bump pre-commit hook revisions.

Reviewed changes

Copilot reviewed 5 out of 5 changed files in this pull request and generated 3 comments.

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File Description
docs/source/theory/statistics.md Updates PSD/ACF derivations and replaces remaining (\hat{C}_k) uses with (\hat{I}_k) where appropriate.
docs/source/theory/overview.md Aligns high-level theory overview equations with the new (h)-in-(C_k) convention.
docs/source/theory/notation.md Renames/extends notation section and adds explicit Fourier transform definitions.
docs/source/conf.py Switches to setuptools_scm.get_version() for version discovery with newer dependency versions.
.pre-commit-config.yaml Updates hook versions to newer releases.

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Pull request overview

Copilot reviewed 5 out of 5 changed files in this pull request and generated 1 comment.

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Pull request overview

Copilot reviewed 6 out of 6 changed files in this pull request and generated no new comments.

@tovrstra tovrstra requested a review from RobbeBohy May 13, 2026 15:52
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@RobbeBohy Could you double check the changes? This is not urgent at all. These mistakes have been around for a while now, so no rush. (Some of these came up during thesis reviews.)

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Looks good to me. I made a few minor suggestions regarding the Special Functions.

- $\gamma(z, x)$ is the lower incomplete Gamma function.
- $\Gamma(z)$ is the [Gamma function](https://en.wikipedia.org/wiki/Gamma_function).
- $\gamma(z, x)$ is the [lower incomplete Gamma function](https://en.wikipedia.org/wiki/Incomplete_gamma_function).
- $\psi(\alpha)$ is the [digamma function](https://en.wikipedia.org/wiki/Digamma_function).
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Suggested change
- $\psi(\alpha)$ is the [digamma function](https://en.wikipedia.org/wiki/Digamma_function).
- $\psi(z)$ is the [digamma function](https://en.wikipedia.org/wiki/Digamma_function).

Is there a specific reason for using $\alpha$ instead of $z$ in this definition? If not, I would propose to use $z$ to be consistent with the other special functions.

\end{aligned}
$$

where $\psi_1(\alpha)$ is the [trigamma](https://en.wikipedia.org/wiki/Trigamma_function) function.
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This could be added to the Special Functions in notation.md. I will make a suggestion for this.

- $\Gamma(z)$ is the [Gamma function](https://en.wikipedia.org/wiki/Gamma_function).
- $\gamma(z, x)$ is the [lower incomplete Gamma function](https://en.wikipedia.org/wiki/Incomplete_gamma_function).
- $\psi(\alpha)$ is the [digamma function](https://en.wikipedia.org/wiki/Digamma_function).

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Suggested change
- $\psi_1(z)$ is the [trigamma function](https://en.wikipedia.org/wiki/Trigamma_function).

As suggested in a comment below, I would propose to add the trigamma function under the special functions as well.

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Fix notation inconsistency between documentation and publications

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