From d1de6d29335ae742f8c3d745831b8dc92434c3d3 Mon Sep 17 00:00:00 2001 From: Toon Verstraelen Date: Sat, 6 Jul 2024 17:24:46 +0200 Subject: [PATCH 1/2] Make it possible to generate a PDF of the documentation --- docs/conf.py | 4 ++++ iodata/overlap.py | 2 +- 2 files changed, 5 insertions(+), 1 deletion(-) diff --git a/docs/conf.py b/docs/conf.py index 44bab2de..a798232e 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -66,6 +66,10 @@ ], } +# -- Options for HTML output ------------------------------------------------- +# https://www.sphinx-doc.org/en/master/latex.html#module-latex +latex_engine = "xelatex" + # -- Configuration for autodoc extensions --------------------------------- autodoc_default_options = { diff --git a/iodata/overlap.py b/iodata/overlap.py index 04df6a7c..8fb87a24 100644 --- a/iodata/overlap.py +++ b/iodata/overlap.py @@ -73,7 +73,7 @@ def compute_overlap( r"""Compute overlap matrix for the given molecular basis set(s). .. math:: - \braket{\psi_{i}}{\psi_{j}} + \left\langle \psi_i \mid\vert \psi_j \right\rangle When only one basis set is given, the overlap matrix of that basis (with itself) is computed. If a second basis set (with its atomic coordinates) is From 6bc170a05d5e153963bf285f83a69ccdb2517860 Mon Sep 17 00:00:00 2001 From: Toon Verstraelen Date: Sat, 6 Jul 2024 17:29:22 +0200 Subject: [PATCH 2/2] Fix typo --- iodata/overlap.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/iodata/overlap.py b/iodata/overlap.py index 8fb87a24..3d26a704 100644 --- a/iodata/overlap.py +++ b/iodata/overlap.py @@ -73,7 +73,7 @@ def compute_overlap( r"""Compute overlap matrix for the given molecular basis set(s). .. math:: - \left\langle \psi_i \mid\vert \psi_j \right\rangle + \left\langle \psi_i \mid \psi_j \right\rangle When only one basis set is given, the overlap matrix of that basis (with itself) is computed. If a second basis set (with its atomic coordinates) is