A simple density funtional theory code.
Project description
SimpleDFT
A simple density functional theory (DFT) code.
It implements the DFT++ pragmas proposed by Prof. Thomas Arias in Python3.
SimpleDFT is the minimalistic prototype for the eminus code, which was introduced in the master thesis of Wanja Timm Schulze (wangenau@protonmail.com) to explain theory and development in a very compact way.
| SimpleDFT | Description |
|---|---|
| Language | Python3 |
| Installation | Very simple |
| Dependencies | Minimalistic (NumPy and SciPy) |
| Basis set | Plane waves (PW) |
| DFT | Restricted Kohn-Sham (RKS) |
| Scope | Atoms, molecules in a box, Gamma-point solids |
Installation
The SimpleDFT code only uses standard scientific Python packages, i.e., NumPy and SciPy. To install the package use
pip3 install simpledft
Examples
You can run the examples, i.e., the H atom, He atom, and H2 molecule with the following command.
python3 examples.py
Files
| File | Description |
|---|---|
| atoms.py | Atoms object, principal input |
| operators.py | DFT++ operators |
| exc.py | Exchange-correlation functional |
| enegies.py | Energy contributions calculation |
| scf.py | Self-consistent field (SCF) |
| utils.py | Additional functionality |
| examples.py | Examples, i.e., H, He and H2 |
| ref_values.jl | Calculate reference values (PWDFT.jl) |
Download files
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Source Distribution
simpledft-1.0.tar.gz
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