Index

_

_energy_local() (in module jrystal.pseudopotential.local) _energy_nonlocal() (in module jrystal.pseudopotential.normcons) _hamiltonian_local() (in module jrystal.pseudopotential.local)

_hamiltonian_matrix() (in module jrystal.pseudopotential.normcons) _hamiltonian_nonlocal() (in module jrystal.pseudopotential.normcons) _potential_local_reciprocal() (in module jrystal.pseudopotential.local) _potential_nonlocal_square_root() (in module jrystal.pseudopotential.normcons)

A

A (jrystal.crystal.Crystal property)

absolute_square() (in module jrystal._src.utils) atomic_symbols (jrystal.pseudopotential.dataclass.NormConservingPseudopotential attribute)

B

B (jrystal.crystal.Crystal property) band() (in module jrystal.calc) band_energy() (in module jrystal.energy)

band_normcons() (in module jrystal.calc) batched_sbt() (in module jrystal.sbt) beta_sbt_grid_multi_atoms() (in module jrystal.pseudopotential.beta) beta_sbt_grid_single_atom() (in module jrystal.pseudopotential.beta)

C

cartesian_to_spherical() (in module jrystal.pseudopotential.spherical) charges (jrystal.pseudopotential.dataclass.NormConservingPseudopotential attribute) check_spin_number() (in module jrystal._src.utils) coeff() (in module jrystal.pw) complex_hessian() (in module jrystal._src.hessian)

create_from_file() (jrystal.crystal.Crystal static method) create_from_symbols() (jrystal.crystal.Crystal static method) Crystal (class in jrystal.crystal) cubic_mask() (in module jrystal.grid) cubic_spline() (in module jrystal.pseudopotential.interpolate)

D

density_grid() (in module jrystal.pw)

density_grid_reciprocal() (in module jrystal.pw)

E

effective() (in module jrystal.potential) energy() (in module jrystal.calc) energy_local() (in module jrystal.pseudopotential.local) energy_nonlocal() (in module jrystal.pseudopotential.normcons) energy_normcons() (in module jrystal.calc) estimate_max_cutoff_energy() (in module jrystal.grid)

ewald_coulomb_repulsion() (in module jrystal.ewald) expand_coefficient() (in module jrystal._src.utils) expectation() (in module jrystal._src.braket) external() (in module jrystal.energy) (in module jrystal.potential) external_reciprocal() (in module jrystal.potential) extract_value() (in module jrystal.pseudopotential.load)

F

fermi_dirac() (in module jrystal.entropy)

fft_factor() (in module jrystal._src.utils) find_upf() (in module jrystal.pseudopotential.load)

G

g2cell_vectors() (in module jrystal.grid) g2r_vector_grid() (in module jrystal.grid) g_vectors() (in module jrystal.grid)

gamma() (in module jrystal.occupation) get_k_path() (in module jrystal._src.band) grid_vector_radius() (in module jrystal.grid)

H

hamiltonian_local() (in module jrystal.pseudopotential.local) hamiltonian_matrix() (in module jrystal.hamiltonian) hamiltonian_matrix_trace() (in module jrystal.hamiltonian)

hamiltonian_trace() (in module jrystal.pseudopotential.normcons) hartree() (in module jrystal.energy) (in module jrystal.potential) hartree_reciprocal() (in module jrystal.potential)

I

idempotent() (in module jrystal.occupation)

idempotent_param_init() (in module jrystal.occupation) items() (jrystal.crystal.Crystal method)

J

jrystal._src.band module jrystal._src.braket module jrystal._src.hessian module jrystal._src.unitary_module module jrystal._src.utils module jrystal.calc module jrystal.crystal module jrystal.energy module jrystal.entropy module jrystal.ewald module jrystal.grid module jrystal.hamiltonian module jrystal.kinetic module

jrystal.occupation module jrystal.potential module jrystal.pseudopotential.beta module jrystal.pseudopotential.dataclass module jrystal.pseudopotential.interpolate module jrystal.pseudopotential.load module jrystal.pseudopotential.local module jrystal.pseudopotential.normcons module jrystal.pseudopotential.spherical module jrystal.pseudopotential.utils module jrystal.pw module jrystal.sbt module

K

k_vectors() (in module jrystal.grid) keys() (jrystal.crystal.Crystal method)

kinetic() (in module jrystal.energy) kinetic_operator() (in module jrystal.kinetic)

L

legendre_to_sph_harm() (in module jrystal.pseudopotential.spherical)

local_potential_charge (jrystal.pseudopotential.dataclass.NormConservingPseudopotential attribute) local_potential_grid (jrystal.pseudopotential.dataclass.NormConservingPseudopotential attribute)

M

map_over_atoms() (in module jrystal.pseudopotential.utils) module jrystal._src.band jrystal._src.braket jrystal._src.hessian jrystal._src.unitary_module jrystal._src.utils jrystal.calc jrystal.crystal jrystal.energy jrystal.entropy jrystal.ewald jrystal.grid jrystal.hamiltonian jrystal.kinetic jrystal.occupation jrystal.potential jrystal.pseudopotential.beta jrystal.pseudopotential.dataclass jrystal.pseudopotential.interpolate jrystal.pseudopotential.load jrystal.pseudopotential.local jrystal.pseudopotential.normcons jrystal.pseudopotential.spherical jrystal.pseudopotential.utils jrystal.pw jrystal.sbt

N

nonlocal_angular_momentum (jrystal.pseudopotential.dataclass.NormConservingPseudopotential attribute) nonlocal_beta_cutoff_radius (jrystal.pseudopotential.dataclass.NormConservingPseudopotential attribute) nonlocal_beta_grid (jrystal.pseudopotential.dataclass.NormConservingPseudopotential attribute) nonlocal_d_matrix (jrystal.pseudopotential.dataclass.NormConservingPseudopotential attribute) nonlocal_valence_configuration (jrystal.pseudopotential.dataclass.NormConservingPseudopotential attribute)

NormConservingPseudopotential (class in jrystal.pseudopotential.dataclass) nuclear_repulsion() (in module jrystal.energy) num_atom (jrystal.crystal.Crystal property) (jrystal.pseudopotential.dataclass.NormConservingPseudopotential attribute) num_beta (jrystal.pseudopotential.dataclass.NormConservingPseudopotential attribute) num_electron (jrystal.crystal.Crystal property)

P

param_init() (in module jrystal.pw) parse_pp_header() (in module jrystal.pseudopotential.load) parse_pp_info() (in module jrystal.pseudopotential.load) parse_pp_local() (in module jrystal.pseudopotential.load) parse_pp_mesh() (in module jrystal.pseudopotential.load) parse_pp_nonlocal() (in module jrystal.pseudopotential.load)

parse_upf() (in module jrystal.pseudopotential.load) parse_valence_configuration() (in module jrystal.pseudopotential.load) positions (jrystal.pseudopotential.dataclass.NormConservingPseudopotential attribute) proper_grid_size() (in module jrystal.grid) Pseudopotential (class in jrystal.pseudopotential.dataclass) pyNumSBT (class in jrystal.sbt)

R

r2g_vector_grid() (in module jrystal.grid) r_cutoff (jrystal.pseudopotential.dataclass.NormConservingPseudopotential attribute) r_grid (jrystal.pseudopotential.dataclass.NormConservingPseudopotential attribute) r_vectors() (in module jrystal.grid)

real_braket() (in module jrystal._src.braket) reciprocal_braket() (in module jrystal._src.braket) reciprocal_vectors (jrystal.crystal.Crystal property) run() (jrystal.sbt.pyNumSBT method) run_int() (jrystal.sbt.pyNumSBT method)

S

safe_real() (in module jrystal._src.utils) sbt() (in module jrystal.sbt) sbt_init() (jrystal.sbt.pyNumSBT method)

sbt_mltb() (jrystal.sbt.pyNumSBT method) scaled_positions (jrystal.crystal.Crystal property) spherical_mask() (in module jrystal.grid) squeeze_coefficient() (in module jrystal._src.utils)

T

total_energy() (in module jrystal.energy)

translation_vectors() (in module jrystal.grid)

U

uniform() (in module jrystal.occupation)

unitary_matrix() (in module jrystal._src.unitary_module) unitary_matrix_param_init() (in module jrystal._src.unitary_module)

V

valence_charges (jrystal.pseudopotential.dataclass.NormConservingPseudopotential attribute) values() (jrystal.crystal.Crystal method)

vmapstack() (in module jrystal._src.utils) vol (jrystal.crystal.Crystal property) volume() (in module jrystal._src.utils)

W

wave_grid() (in module jrystal.pw) wave_r() (in module jrystal.pw)

wave_to_density() (in module jrystal._src.utils) wave_to_density_reciprocal() (in module jrystal._src.utils)

X

xc_lda() (in module jrystal.energy) (in module jrystal.potential)