Density Embedding Scheme with Python
Project description
eDFTpy: Embedding & Multiscale Modeling in Python
A creation of PRG
eDFTpy combines Kohn-Sham Density Functional Theory (KS-DFT) and orbital-free DFT (OF-DFT) in an embedding framework, where only weak intermolecular interactions are treated at the OF-DFT level, while strong intramolecular interactions are treated at the KS-DFT level. The code is based on DFTpy and QEpy which have also been developed by PRG at Rutgers University-Newark.
Requirements
Optional (highly recommended):
Manual
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
edftpy-0.0.1rc0.tar.gz
(4.6 MB
view details)
Built Distribution
edftpy-0.0.1rc0-py3-none-any.whl
(103.5 kB
view details)
File details
Details for the file edftpy-0.0.1rc0.tar.gz.
File metadata
- Download URL: edftpy-0.0.1rc0.tar.gz
- Upload date:
- Size: 4.6 MB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/4.0.2 CPython/3.10.12
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 23963045c073c9efc9d392c4e48eddb55b065809cba2b6eafa24326d9947000f |
|
| MD5 | ef11358812b02de9262819d6ed7886ec |
|
| BLAKE2b-256 | 3a24cfe4318f2ba9a60609755d8ec3dc33c3d90077b9265f3d6998623db66df5 |
File details
Details for the file edftpy-0.0.1rc0-py3-none-any.whl.
File metadata
- Download URL: edftpy-0.0.1rc0-py3-none-any.whl
- Upload date:
- Size: 103.5 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/4.0.2 CPython/3.10.12
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 3260e8a6ffa770320b8e50546896323dc84e956227a99d3cd49855c0af7a01d0 |
|
| MD5 | 2792c1a5560cda72edc2fd20533a3d2a |
|
| BLAKE2b-256 | c1c2d1356c5c0c025b04fb6b4fdd6b8c540c37a6559b52564b67cd66156db810 |
