From d6a047f1c0fea8c4ec16cc7c96cc8e4be5e417a8 Mon Sep 17 00:00:00 2001 From: ifilot Date: Sun, 22 Sep 2024 15:59:27 +0200 Subject: [PATCH] Expanding README.md --- .gitignore | 1 + README.md | 17 ++++++++++++++--- 2 files changed, 15 insertions(+), 3 deletions(-) diff --git a/.gitignore b/.gitignore index 1536919..4c317fc 100644 --- a/.gitignore +++ b/.gitignore @@ -152,3 +152,4 @@ anaconda-upload/* # managlyph .abo files *.abo +.vscode diff --git a/README.md b/README.md index 63921d1..0b1b881 100644 --- a/README.md +++ b/README.md @@ -21,11 +21,20 @@ With PyQInt, the student can for example build their own Hartree-Fock routine. Some common electronic structure routine, most notably the Hartree-Fock algorithm, is also readily available. -> **Note** +> [!NOTE] > Although PyQInt connects to a C++ backend, it is certainly not optimized for > speed and might be (too) slow for anything outside of the calculation of the > electronic structure of simple molecules. +> [!TIP] +> Interested in other **education** quantum chemical codes? Have a look at the packages below. +> * [PyDFT](https://github.com/ifilot/pydft) is a pure-Python density functional +> theory code, built on top of PyQInt. +> * [HFCXX](https://github.com/ifilot/hfcxx) is a full C++ code for performing +> Hartree-Fock calculations. +> * [DFTCXX](https://github.com/ifilot/dftcxx) is a full C++ code for performing +> Density Functional Theory Calculations. + ## Documentation PyQInt comes with detailed documentation and examples, which can be found @@ -49,9 +58,11 @@ as well as the following geometric derivatives - [x] Two-electron repulsion integral PyQInt offers additional features such as -* Performing [restricted Hartree-Fock](https://en.wikipedia.org/wiki/Hartree%E2%80%93Fock_method) +* Performing [restricted + Hartree-Fock](https://en.wikipedia.org/wiki/Hartree%E2%80%93Fock_method) calculations using [DIIS](https://en.wikipedia.org/wiki/DIIS) -* Calculation of [Crystal Orbital Hamilton Population](http://www.cohp.de/) coefficients +* Calculation of [Crystal Orbital Hamilton Population](http://www.cohp.de/) + coefficients * Construction of localized orbitals using the [Boys-Foster method](https://en.wikipedia.org/wiki/Localized_molecular_orbitals#Foster-Boys) * Visualization of molecular orbitals