# FeOs-DFT

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[![documentation](https://docs.rs/feos-dft/badge.svg)](https://docs.rs/feos-dft)

Generic classical density functional theory (DFT) implementations for the `feos` project.

The crate makes use of efficient numerical methods to calculate density profiles in inhomogeneous systems. Highlights include:
- Fast calculation of convolution integrals in cartesian (1D, 2D and 3D), polar, cylindrical, and spherical coordinate systems using FFT and related algorithms.
- Automatic calculation of partial derivatives of Helmholtz energy densities (including temperature derivatives) using automatic differentiation with [generalized (hyper-) dual numbers](https://github.com/itt-ustutt/num-dual).
- Modeling of heterosegmented molecules, including branched molecules.
- Functionalities for calculating surface tensions, adsorption isotherms, pair correlation functions, and solvation free energies.

## Installation

Add this to your `Cargo.toml`

```toml
[dependencies]
feos-dft = "0.7"
```