5. Modules

eminus	eminus - Pythonic electronic structure theory.
eminus.atoms	Atoms class definition.
eminus.band_minimizer	Minimization algorithms for fixed Hamiltonians.
eminus.cell	Cell wrapper function.
eminus.config	Consolidated configuration module.
eminus.data	Atomic data collections.
eminus.dft	Main DFT functions based on the DFT++ formulation.
eminus.domains	Functions to restrict real-space fields to domains.
eminus.energies	Calculate different energy contributions.
eminus.gga	DFT functions that are only needed for (meta-)GGA calculations.
eminus.gth	Utilities to use Goedecker, Teter, and Hutter pseudopotentials.
eminus.kpoints	Generate k-points and sample band paths.
eminus.localizer	Utilities to localize and analyze orbitals.
eminus.logger	Logger initialization and configuration.
eminus.minimizer	Minimization algorithms.
eminus.occupations	Determine occupations for atomic systems from simple inputs.
eminus.operators	Basis set dependent operators for a plane wave basis.
eminus.orbitals	Workflow functions that combine functions to generate orbitals.
eminus.potentials	Collection of miscellaneous potentials.
eminus.scf	SCF class definition.
eminus.tools	Various tools to check physical properties.
eminus.units	Collection of constants and unit conversion functions.
eminus.utils	Linear algebra calculation utilities.
eminus.version	Package version number and version info function.
eminus.io	File input and output functionalities.
eminus.io.cube	CUBE file handling.
eminus.io.gth	GTH file handling.
eminus.io.json	JSON file handling.
eminus.io.pdb	PDB file handling.
eminus.io.poscar	POSCAR file handling.
eminus.io.traj	TRAJ file handling.
eminus.io.xyz	XYZ file handling.
eminus.xc	Implementation of different exchange-correlation functionals.
eminus.xc.gga_c_chachiyo	Chachiyo GGA correlation.
eminus.xc.gga_c_pbe	Perdew-Burke-Ernzerhof GGA correlation.
eminus.xc.gga_c_pbe_sol	Perdew-Burke-Ernzerhof GGA correlation for solids and surfaces.
eminus.xc.gga_x_chachiyo	Chachiyo GGA exchange.
eminus.xc.gga_x_pbe	Perdew-Burke-Ernzerhof GGA exchange.
eminus.xc.gga_x_pbe_sol	Perdew-Burke-Ernzerhof GGA exchange for solids and surfaces.
eminus.xc.lda_c_chachiyo	Chachiyo LDA correlation.
eminus.xc.lda_c_chachiyo_mod	Modified Chachiyo LDA correlation.
eminus.xc.lda_c_pw	Perdew-Wang LDA correlation.
eminus.xc.lda_c_pw_mod	Modified Perdew-Wang LDA correlation.
eminus.xc.lda_c_vwn	Vosko-Wilk-Nusair LDA correlation.
eminus.xc.lda_x	Slater LDA exchange.
eminus.xc.utils	Utility functions for exchange-correlation functionals.
eminus.extras	Extra functions that need additional dependencies to work.
eminus.extras.dispersion	Dispersion correction interface.
eminus.extras.fods	Fermi-orbital descriptor generation.
eminus.extras.hdf5	HDF5 file handling.
eminus.extras.libxc	Interface to use Libxc functionals.
eminus.extras.symmetry	Symmetrize k-points.
eminus.extras.torch	Implementation of operators using Torch FFT functions.
eminus.extras.viewer	Viewer functions for Jupyter notebooks.
eminus.psp	GTH pseudopotential files from CP2K.
eminus.psp.pade	PADE GTH pseudopotential files.
eminus.psp.pbe	PBE GTH pseudopotential files.