Index

A

a (eminus.atoms.Atoms property) (eminus.kpoints.KPoints attribute) active (eminus.atoms.Atoms property) add_maybe_none() (in module eminus.utils) ALIAS (in module eminus.xc.utils) ang2bohr() (in module eminus.units) atom (eminus.atoms.Atoms property)

atom2charge() (in module eminus.utils) Atoms (class in eminus.atoms) atoms (eminus.scf.RSCF property) (eminus.scf.SCF property) (eminus.scf.USCF property) auto() (in module eminus.band_minimizer) (in module eminus.minimizer)

B

bandpath() (in module eminus.kpoints) bands (eminus.occupations.Occupations property) BaseObject (class in eminus.utils)

betaNL (eminus.gth.GTH attribute) bohr2ang() (in module eminus.units) build() (eminus.atoms.Atoms method) (eminus.kpoints.KPoints method)

C

calc_Vnonloc() (in module eminus.gth) calc_Vtau() (in module eminus.gga) Cell() (in module eminus.cell) center (eminus.atoms.Atoms property) center_of_mass() (in module eminus.tools) cg() (in module eminus.band_minimizer) (in module eminus.minimizer) cg_method() (in module eminus.minimizer) cg_test() (in module eminus.minimizer) chachiyo_scaling() (in module eminus.xc.lda_c_chachiyo) chachiyo_scaling_mod() (in module eminus.xc.lda_c_chachiyo_mod) charge (eminus.atoms.Atoms property) (eminus.occupations.Occupations property) check_convergence() (in module eminus.minimizer) check_norm() (in module eminus.tools)

check_ortho() (in module eminus.tools) check_orthonorm() (in module eminus.tools) clear() (eminus.atoms.Atoms method) (eminus.scf.SCF method) ConfigClass (class in eminus.config) converge_bands() (eminus.scf.SCF method) converge_empty_bands() (eminus.scf.SCF method) coulomb() (in module eminus.potentials) COVALENT_RADII (in module eminus.data) CPK_COLORS (in module eminus.data) create_logger() (in module eminus.logger) create_pdb_str() (in module eminus.io.pdb) cube_writer() (in module eminus.orbitals) CustomFormatter (class in eminus.logger) CustomLogger (class in eminus.logger) cutoff2gridspacing() (in module eminus.tools)

D

d2ebohr() (in module eminus.units) deg2rad() (in module eminus.units) demo() (in module eminus) disp (eminus.scf.SCF attribute)

domain_cuboid() (in module eminus.domains) domain_isovalue() (in module eminus.domains) domain_sphere() (in module eminus.domains) dotprod() (in module eminus.utils) dV (eminus.atoms.Atoms property)

E

ebohr2d() (in module eminus.units) Ecoul (eminus.energies.Energy attribute) ecut (eminus.atoms.Atoms property) Edisp (eminus.energies.Energy attribute) Eentropy (eminus.energies.Energy attribute) Eewald (eminus.energies.Energy attribute) Ekin (eminus.energies.Energy attribute) electronic_entropy() (in module eminus.tools) Eloc (eminus.energies.Energy attribute) eminus module eminus.atoms module eminus.band_minimizer module eminus.cell module eminus.config module eminus.data module eminus.dft module eminus.domains module eminus.energies module eminus.extras module eminus.extras.dispersion module eminus.extras.fods module eminus.extras.hdf5 module eminus.extras.libxc module eminus.extras.symmetry module eminus.extras.torch module eminus.extras.viewer module eminus.gga module eminus.gth module eminus.io module eminus.io.cube module eminus.io.gth module eminus.io.json module eminus.io.pdb module eminus.io.poscar module eminus.io.traj module eminus.io.xyz module eminus.kpoints module eminus.localizer module

eminus.logger module eminus.minimizer module eminus.occupations module eminus.operators module eminus.orbitals module eminus.potentials module eminus.psp module eminus.psp.pade module eminus.psp.pbe module eminus.scf module eminus.tools module eminus.units module eminus.utils module eminus.version module eminus.xc module eminus.xc.gga_c_chachiyo module eminus.xc.gga_c_pbe module eminus.xc.gga_c_pbe_sol module eminus.xc.gga_x_chachiyo module eminus.xc.gga_x_pbe module eminus.xc.gga_x_pbe_sol module eminus.xc.lda_c_chachiyo module eminus.xc.lda_c_chachiyo_mod module eminus.xc.lda_c_pw module eminus.xc.lda_c_pw_mod module eminus.xc.lda_c_vwn module eminus.xc.lda_x module eminus.xc.utils module energies (eminus.scf.SCF attribute) Energy (class in eminus.energies) Enonloc (eminus.energies.Energy attribute) Esic (eminus.energies.Energy attribute) etol (eminus.scf.SCF attribute) Etot (eminus.energies.Energy property) ev2ha() (in module eminus.units) eval_proj_G() (in module eminus.gth) eval_psi() (in module eminus.localizer) Exc (eminus.energies.Energy attribute) executed_in_notebook() (in module eminus.extras.viewer) extrapolate() (eminus.energies.Energy method)

F

f (eminus.atoms.Atoms property) F (eminus.occupations.Occupations property) f (eminus.occupations.Occupations property) fermi_distribution() (in module eminus.tools)

fill() (eminus.occupations.Occupations method) FLO() (in module eminus.orbitals) FO() (in module eminus.orbitals) format() (eminus.logger.CustomFormatter method)

G

G (eminus.atoms.Atoms property) G2 (eminus.atoms.Atoms property) G2c (eminus.atoms.Atoms property) gamma_centered (eminus.kpoints.KPoints property) gamma_centered() (in module eminus.kpoints) ge() (in module eminus.potentials) get_bandgap() (in module eminus.tools) get_brillouin_zone() (in module eminus.kpoints) get_dipole() (in module eminus.tools) get_dos() (in module eminus.tools) get_E() (in module eminus.energies) get_Eband() (in module eminus.energies) get_Ecoul() (in module eminus.energies) get_Edisp() (in module eminus.energies) (in module eminus.extras.dispersion) get_Eentropy() (in module eminus.energies) get_Eewald() (in module eminus.energies) get_Efermi() (in module eminus.tools) get_Ekin() (in module eminus.energies) get_elf() (in module eminus.tools) get_Eloc() (in module eminus.energies) get_Enonloc() (in module eminus.energies) get_epsilon() (in module eminus.dft) get_epsilon_unocc() (in module eminus.dft) get_Esic() (in module eminus.energies) get_Exc() (in module eminus.energies) get_exc() (in module eminus.xc.utils) get_FLO() (in module eminus.localizer) get_FO() (in module eminus.localizer) get_fods() (in module eminus.extras.fods) get_grad() (in module eminus.dft) get_grad_field() (in module eminus.gga) get_grad_occ() (in module eminus.band_minimizer) get_grad_unocc() (in module eminus.band_minimizer) get_ip() (in module eminus.tools) get_isovalue() (in module eminus.tools) get_lattice() (in module eminus.utils) get_level() (in module eminus.logger) get_localized_orbitals() (in module eminus.extras.fods) get_magnetization() (in module eminus.tools)

get_multiplicity() (in module eminus.tools) get_n_single() (in module eminus.dft) get_n_spin() (in module eminus.dft) get_n_total() (in module eminus.dft) get_phi() (in module eminus.dft) get_psi() (in module eminus.dft) get_R() (in module eminus.localizer) get_reduced_gradient() (in module eminus.tools) get_S() (in module eminus.localizer) get_scdm() (in module eminus.localizer) get_spin_squared() (in module eminus.tools) get_tau() (in module eminus.gga) get_tautf() (in module eminus.tools) get_tauw() (in module eminus.tools) get_vxc() (in module eminus.xc.utils) get_wannier() (in module eminus.localizer) get_xc() (in module eminus.xc.utils) get_xc_defaults() (in module eminus.xc.utils) get_zeta() (in module eminus.xc.utils) gga_c_chachiyo() (in module eminus.xc.gga_c_chachiyo) gga_c_chachiyo_spin() (in module eminus.xc.gga_c_chachiyo) gga_c_pbe() (in module eminus.xc.gga_c_pbe) gga_c_pbe_sol() (in module eminus.xc.gga_c_pbe_sol) gga_c_pbe_sol_spin() (in module eminus.xc.gga_c_pbe_sol) gga_c_pbe_spin() (in module eminus.xc.gga_c_pbe) gga_x_chachiyo() (in module eminus.xc.gga_x_chachiyo) gga_x_chachiyo_spin() (in module eminus.xc.gga_x_chachiyo) gga_x_pbe() (in module eminus.xc.gga_x_pbe) gga_x_pbe_sol() (in module eminus.xc.gga_x_pbe_sol) gga_x_pbe_sol_spin() (in module eminus.xc.gga_x_pbe_sol) gga_x_pbe_spin() (in module eminus.xc.gga_x_pbe) Gk2 (eminus.atoms.Atoms property) Gk2c (eminus.atoms.Atoms property) gradient_correction() (in module eminus.gga) gradtol (eminus.scf.SCF attribute) gridspacing2cutoff() (in module eminus.tools) GTH (class in eminus.gth) (eminus.gth.GTH attribute) guess (eminus.scf.SCF property) guess_pseudo() (in module eminus.dft) guess_random() (in module eminus.dft)

H

H() (in module eminus.dft) H_precompute() (in module eminus.dft) ha2ev() (in module eminus.units) ha2kcalmol() (in module eminus.units) ha2kelvin() (in module eminus.units)

ha2ry() (in module eminus.units) handle_k() (in module eminus.utils) handle_spin() (in module eminus.utils) handle_torch() (in module eminus.utils) harmonic() (in module eminus.potentials)

I

I() (eminus.atoms.Atoms method) (in module eminus.extras.torch) (in module eminus.operators) Idag() (eminus.atoms.Atoms method) (in module eminus.extras.torch) (in module eminus.operators) IMPLEMENTED (in module eminus.band_minimizer) (in module eminus.minimizer) (in module eminus.potentials) (in module eminus.xc.utils)

inertia_tensor() (in module eminus.tools) info() (eminus.config.ConfigClass method) (in module eminus.version) init_gth_loc() (in module eminus.gth) init_gth_nonloc() (in module eminus.gth) init_pot() (in module eminus.potentials) is_built (eminus.atoms.Atoms attribute) (eminus.kpoints.KPoints attribute) is_converged (eminus.scf.SCF attribute) is_filled (eminus.occupations.Occupations attribute)

J

J() (eminus.atoms.Atoms method) (in module eminus.extras.torch) (in module eminus.operators)

Jdag() (eminus.atoms.Atoms method) (in module eminus.extras.torch) (in module eminus.operators)

K

k (eminus.kpoints.KPoints property) K() (eminus.atoms.Atoms method) (in module eminus.operators) k_scaled (eminus.kpoints.KPoints property) kcalmol2ha() (in module eminus.units) kelvin2ha() (in module eminus.units) kernel() (eminus.atoms.Atoms method) (eminus.kpoints.KPoints method) (eminus.occupations.Occupations method) (eminus.scf.SCF method)

kmesh (eminus.kpoints.KPoints property) kpoint_convert() (in module eminus.kpoints) KPoints (class in eminus.kpoints) kpoints2axis() (in module eminus.kpoints) kpts (eminus.atoms.Atoms attribute) (eminus.scf.SCF property) kshift (eminus.kpoints.KPoints property) KSO() (in module eminus.orbitals)

L

L() (eminus.atoms.Atoms method) (in module eminus.operators) lattice (eminus.kpoints.KPoints attribute) LATTICE_VECTORS (in module eminus.data) lda_c_chachiyo() (in module eminus.xc.lda_c_chachiyo) lda_c_chachiyo_mod() (in module eminus.xc.lda_c_chachiyo_mod) lda_c_chachiyo_mod_spin() (in module eminus.xc.lda_c_chachiyo_mod) lda_c_chachiyo_spin() (in module eminus.xc.lda_c_chachiyo) lda_c_pw() (in module eminus.xc.lda_c_pw) lda_c_pw_mod() (in module eminus.xc.lda_c_pw_mod) lda_c_pw_mod_spin() (in module eminus.xc.lda_c_pw_mod) lda_c_pw_spin() (in module eminus.xc.lda_c_pw)

lda_c_vwn() (in module eminus.xc.lda_c_vwn) lda_c_vwn_spin() (in module eminus.xc.lda_c_vwn) lda_x() (in module eminus.xc.lda_x) lda_x_spin() (in module eminus.xc.lda_x) libxc_functional() (in module eminus.extras.libxc) linmin_test() (in module eminus.minimizer) Linv() (eminus.atoms.Atoms method) (in module eminus.operators) lm() (in module eminus.band_minimizer) (in module eminus.minimizer) log (in module eminus.logger) LOGO (in module eminus.version)

M

magnetization (eminus.occupations.Occupations property) mock_gth() (in module eminus.io.gth) mock_xc() (in module eminus.xc.utils) module eminus eminus.atoms eminus.band_minimizer eminus.cell eminus.config eminus.data eminus.dft eminus.domains eminus.energies eminus.extras eminus.extras.dispersion eminus.extras.fods eminus.extras.hdf5 eminus.extras.libxc eminus.extras.symmetry eminus.extras.torch eminus.extras.viewer eminus.gga eminus.gth eminus.io eminus.io.cube eminus.io.gth eminus.io.json eminus.io.pdb eminus.io.poscar eminus.io.traj eminus.io.xyz eminus.kpoints eminus.localizer eminus.logger eminus.minimizer eminus.occupations eminus.operators eminus.orbitals eminus.potentials eminus.psp eminus.psp.pade eminus.psp.pbe eminus.scf eminus.tools eminus.units eminus.utils eminus.version eminus.xc eminus.xc.gga_c_chachiyo eminus.xc.gga_c_pbe eminus.xc.gga_c_pbe_sol eminus.xc.gga_x_chachiyo eminus.xc.gga_x_pbe eminus.xc.gga_x_pbe_sol eminus.xc.lda_c_chachiyo eminus.xc.lda_c_chachiyo_mod eminus.xc.lda_c_pw eminus.xc.lda_c_pw_mod eminus.xc.lda_c_vwn eminus.xc.lda_x eminus.xc.utils

molecule2list() (in module eminus.utils) monkhorst_pack() (in module eminus.kpoints) multiplicity (eminus.occupations.Occupations property)

N

name() (in module eminus.logger) Natoms (eminus.atoms.Atoms property) NbetaNL (eminus.gth.GTH attribute) Nelec (eminus.occupations.Occupations property) Nempty (eminus.occupations.Occupations property)

Nk (eminus.kpoints.KPoints property) (eminus.occupations.Occupations property) Ns (eminus.atoms.Atoms property) Nspin (eminus.occupations.Occupations property) Nstate (eminus.occupations.Occupations property) NUMBER2SYMBOL (in module eminus.data)

O

O() (eminus.atoms.Atoms method) (in module eminus.operators) occ (eminus.atoms.Atoms attribute) Occupations (class in eminus.occupations)

Omega (eminus.atoms.Atoms property) opt (eminus.scf.SCF property) orbital_center() (in module eminus.tools) orth() (in module eminus.dft) orth_unocc() (in module eminus.dft)

P

parse_functionals() (in module eminus.xc.utils) parse_xc_libxc() (in module eminus.xc.utils) parse_xc_pyscf() (in module eminus.xc.utils) parse_xc_type() (in module eminus.xc.utils) path (eminus.kpoints.KPoints property) pbe_x_base() (in module eminus.xc.gga_x_pbe) pccg() (in module eminus.band_minimizer) (in module eminus.minimizer) pclm() (in module eminus.band_minimizer) (in module eminus.minimizer)

plot_bandstructure() (in module eminus.extras.viewer) plot_dos() (in module eminus.extras.viewer) pos (eminus.atoms.Atoms property) pot (eminus.scf.SCF property) print_scf_step() (in module eminus.minimizer) prj2beta (eminus.gth.GTH attribute) pseudo_uniform() (in module eminus.utils) psp (eminus.scf.SCF property) pyscf_functional() (in module eminus.extras.libxc)

Q

Q() (in module eminus.dft)

R

r (eminus.atoms.Atoms property) rad2deg() (in module eminus.units) read() (in module eminus.io) read_cube() (in module eminus.io.cube) read_gth() (in module eminus.io.gth) read_hdf5() (in module eminus.extras.hdf5) read_json() (in module eminus.io.json) read_poscar() (in module eminus.io.poscar)

read_traj() (in module eminus.io.traj) read_xyz() (in module eminus.io.xyz) recenter() (eminus.atoms.Atoms method) (eminus.scf.SCF method) remove_core_fods() (in module eminus.extras.fods) RSCF (class in eminus.scf) run() (eminus.scf.SCF method) ry2ha() (in module eminus.units)

S

s (eminus.atoms.Atoms property) SCDM() (in module eminus.orbitals) SCF (class in eminus.scf) scf_step() (in module eminus.minimizer) scf_step_occ() (in module eminus.band_minimizer) scf_step_unocc() (in module eminus.band_minimizer) sd() (in module eminus.band_minimizer) (in module eminus.minimizer) second_moment() (in module eminus.localizer) set_k() (eminus.atoms.Atoms method) Sf (eminus.atoms.Atoms property)

sic (eminus.scf.SCF attribute) smear() (eminus.occupations.Occupations method) smear_update (eminus.scf.SCF attribute) smearing (eminus.occupations.Occupations property) SPECIAL_POINTS (in module eminus.data) spin (eminus.atoms.Atoms property) (eminus.occupations.Occupations property) split_fods() (in module eminus.extras.fods) STRUCTURES (in module eminus.cell) SYMBOL2NUMBER (in module eminus.data) symmetric (eminus.scf.SCF property) symmetrize() (in module eminus.extras.symmetry)

T

T() (eminus.atoms.Atoms method) (in module eminus.operators)

threads (eminus.config.ConfigClass property) truncate() (in module eminus.domains)

U

unrestricted (eminus.atoms.Atoms property) USCF (class in eminus.scf)

use_gpu (eminus.config.ConfigClass property) use_pylibxc (eminus.config.ConfigClass property) use_torch (eminus.config.ConfigClass property)

V

vector_angle() (in module eminus.utils) verbose (eminus.atoms.Atoms property) (eminus.config.ConfigClass property) (eminus.logger.CustomLogger property) (eminus.scf.SCF property)

view() (eminus.utils.BaseObject method) (in module eminus.extras.viewer) view_atoms() (in module eminus.extras.viewer) view_contour() (in module eminus.extras.viewer) view_file() (in module eminus.extras.viewer) view_kpts() (in module eminus.extras.viewer)

W

W (eminus.scf.SCF attribute) wannier_center() (in module eminus.localizer) wannier_cost() (in module eminus.localizer) wannier_supercell_cost() (in module eminus.localizer) wannier_supercell_grad() (in module eminus.localizer) wannier_supercell_matrices() (in module eminus.localizer) wk (eminus.kpoints.KPoints property) (eminus.occupations.Occupations property) WO() (in module eminus.orbitals)

write() (eminus.utils.BaseObject method) (in module eminus.io) write_cube() (in module eminus.io.cube) write_hdf5() (in module eminus.extras.hdf5) write_json() (in module eminus.io.json) write_pdb() (in module eminus.io.pdb) write_poscar() (in module eminus.io.poscar) write_traj() (in module eminus.io.traj) write_xyz() (in module eminus.io.xyz)

X

xc (eminus.scf.SCF property) XC_MAP (in module eminus.xc.utils)

xc_params (eminus.scf.SCF property) xc_params_defaults (eminus.scf.SCF property) xc_type (eminus.scf.SCF property)

Y

Ylm_real() (in module eminus.utils)

Z

Z (eminus.atoms.Atoms property)