29 lines
754 B
Python
29 lines
754 B
Python
"""
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DeepChem-DFT: A plane-wave DFT engine in NumPy.
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Quickstart
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----------
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>>> from deepchem_dft import Molecule, Cell, run_scf
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>>> mol = Molecule.from_xyz('''
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... H 0.0 0.0 0.0
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... H 0.0 0.0 1.4
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... ''', unit='bohr')
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>>> cell, offset = Cell.from_molecule(mol, vacuum=6.0, ecut=20.0)
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>>> result = run_scf(cell, mol, offset=offset)
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"""
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from .molecule import Molecule, Atom
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from .cell import Cell
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from .scf import run_scf, SCFResult
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from .xc import lda_xc, xc_energy, xc_potential
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from .pseudo import build_ionic_potential, n_valence_electrons
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from .diag import davidson
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__all__ = [
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"Molecule", "Atom",
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"Cell",
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"run_scf", "SCFResult",
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"lda_xc", "xc_energy", "xc_potential",
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"build_ionic_potential", "n_valence_electrons",
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]
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