feos-dft
| Crates.io | feos-dft |
| lib.rs | feos-dft |
| version | |
| source | src |
| created_at | 2021-12-22 16:22:44.716135+00 |
| updated_at | 2025-01-08 12:28:26.555549+00 |
| description | Generic classical DFT implementations for the `feos` project. |
| homepage | https://github.com/feos-org |
| repository | https://github.com/feos-org/feos |
| max_upload_size | |
| id | 501749 |
| Cargo.toml error: | TOML parse error at line 25, column 1 | 25 | autolib = false | ^^^^^^^ unknown field `autolib`, expected one of `name`, `version`, `edition`, `authors`, `description`, `readme`, `license`, `repository`, `homepage`, `documentation`, `build`, `resolver`, `links`, `default-run`, `default_dash_run`, `rust-version`, `rust_dash_version`, `rust_version`, `license-file`, `license_dash_file`, `license_file`, `licenseFile`, `license_capital_file`, `forced-target`, `forced_dash_target`, `autobins`, `autotests`, `autoexamples`, `autobenches`, `publish`, `metadata`, `keywords`, `categories`, `exclude`, `include` |
| size | 0 |
Philipp Rehner (prehner)
documentation
README
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.
- 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
[dependencies]
feos-dft = "0.7"