Simulación DFT 1D con GUI
Project description
DFTOY
This repository implements a simplified 1D Density Functional Theory (DFT) solver for teaching, concept verification, and numerical tests. It performs a Kohn–Sham self-consistent cycle: builds the effective potential, assembles the Hamiltonian, solves for the ground state, updates the density, and iterates until convergence.
#Instructions
For Install:
pip install dftoy
If you want to run this program in the console you have to write this:
dftoy
If you want to run the GUI you have to write this in the console:
dftoy-gui
If you wanna run pytest you have to write this:
pytest tests/
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