Source code for eminus

# SPDX-FileCopyrightText: 2021 The eminus developers
# SPDX-License-Identifier: Apache-2.0
"""eminus - Pythonic electronic structure theory.

Reference: https://arxiv.org/abs/2410.19438

Minimal usage example to do a DFT calculation for helium::

   from eminus import Atoms, SCF
   atoms = Atoms("He", (0, 0, 0))
   SCF(atoms).run()
"""

from . import config
from .atoms import Atoms
from .cell import Cell
from .io import read, write
from .logger import log
from .scf import RSCF, SCF, USCF
from .version import __version__, info

__all__ = [
    "RSCF",
    "SCF",
    "USCF",
    "Atoms",
    "Cell",
    "__version__",
    "config",
    "info",
    "log",
    "read",
    "write",
]



[docs]
def demo():
    """Fast demo calculation for helium."""
    atoms = Atoms("He", (0, 0, 0), ecut=5)
    etot = SCF(atoms).run()
    return etot != 0