https://github.com/ifilot/dftcxx

C++ based DFT program for educational purposes
https://github.com/ifilot/dftcxx

dft electron-density quantum-chemistry

Last synced: 2 months ago
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C++ based DFT program for educational purposes

• Host: GitHub
• URL: https://github.com/ifilot/dftcxx
• Owner: ifilot
• License: gpl-3.0
• Created: 2017-06-13T18:42:46.000Z (over 7 years ago)
• Default Branch: master
• Last Pushed: 2023-05-02T11:12:58.000Z (over 1 year ago)
• Last Synced: 2024-08-01T22:44:30.226Z (6 months ago)
• Topics: dft, electron-density, quantum-chemistry
• Language: C++
• Size: 193 KB
• Stars: 53
• Watchers: 6
• Forks: 9
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# DFTCXX

[![Build](https://github.com/ifilot/dftcxx/actions/workflows/build.yml/badge.svg)](https://github.com/ifilot/dftcxx/actions/workflows/build.yml)

DFTCXX calculates the electronic structure of simple molecules within the

framework of Density Functional Theory (DFT) at the LDA level of theory. It is

mainly written for educational purposes. The source code has been documented

(i.e. commented) relatively extensively to provide students the opportunity to

read and understand the algorithm.

> **Note**: Want to know more about electronic structure calculations? Have a look at my

>  [free lecture book](https://ifilot.pages.tue.nl/elements-of-electronic-structure-theory/).

## Compilation

DFTCXX depends on a couple of libraries, which are normally directly available by your favorite package manager.

* [Boost](https://www.boost.org/)

* [TCLAP](https://tclap.sourceforge.net/)

* [Eigen3](https://eigen.tuxfamily.org/index.php?title=Main_Page)

* [libPNG](http://www.libpng.org/pub/png/libpng.html)

To ensure you have the right packages on a (Debian-type) of operating system,

you can run the following

```

sudo apt install build-essential cmake libboost-all-dev pkg-config libeigen3-dev \

libpng-dev libtclap-dev

```

To compile the program:

```

mkdir build

cd build

cmake ../src

make -j9

```

## Execution

```

./dftcxx -i ../molecules/h2.in

```