Index

A

AngularGrid (class in pydft.angulargrid)

api_reference AtomicGrid (class in pydft)

B

Background benchmarks build_cubic_stencil_evaluation() (pydft.AtomicGrid method)

build_density() (pydft.MolecularGrid method) build_hartree_potential() (pydft.AtomicGrid method) building_molecules

C

calc_c() (pydft.xcfunctionals.Functionals method) calc_x() (pydft.xcfunctionals.Functionals method) calculate_correlation() (pydft.MolecularGrid method) calculate_coulomb_energy() (pydft.AtomicGrid method) calculate_coulomb_energy_interpolation() (pydft.AtomicGrid method) calculate_coulomb_potential_at_points() (pydft.MolecularGrid method) calculate_coulombic_matrix() (pydft.MolecularGrid method) calculate_dfa_coulomb() (pydft.MolecularGrid method) calculate_dfa_coulomb_no_interpolation() (pydft.MolecularGrid method) calculate_dfa_exchange() (pydft.MolecularGrid method) calculate_dfa_kinetic() (pydft.MolecularGrid method) calculate_dfa_nuclear_attraction_full() (pydft.MolecularGrid method)

calculate_dfa_nuclear_attraction_local() (pydft.MolecularGrid method) calculate_exchange() (pydft.MolecularGrid method) calculate_interpolated_ulm() (pydft.AtomicGrid method) calculate_interpolated_ulm_at_points() (pydft.AtomicGrid method) calculate_interpolated_ulm_stencil() (pydft.AtomicGrid method) calculate_nuclear_attraction() (pydft.AtomicGrid method) calculate_weights_at_points() (pydft.MolecularGrid method) clear_cache() (pydft.spherical_harmonics.SphericalHarmonicsCache class method) Community Guidelines count_electrons() (pydft.AtomicGrid method) (pydft.MolecularGrid method) count_electrons_from_rho_lm() (pydft.MolecularGrid method)

D

DFT (class in pydft)

E

electronic_structure_calculations

F

freeze() (pydft.spherical_harmonics.SphericalHarmonicsCache class method)

Functionals (class in pydft.xcfunctionals)

G

get_amplitude_at_points() (pydft.MolecularGrid method) get_atomic_grid() (pydft.MolecularGrid method) get_atomic_relative_grid_coordinates() (pydft.MolecularGrid method) get_becke_weights() (pydft.AtomicGrid method) (pydft.MolecularGrid method) get_bragg_slater_radius() (pydft.AtomicGrid method) get_cached_amplitudes() (pydft.MolecularGrid method) get_charge() (pydft.AtomicGrid method) get_coefficients() (pydft.angulargrid.AngularGrid method) get_construction_times() (pydft.DFT method) get_correlation_potential_at_points() (pydft.MolecularGrid method) get_data() (pydft.DFT method) get_dataset_sizes() (pydft.angulargrid.AngularGrid method) get_densities() (pydft.MolecularGrid method) get_density() (pydft.AtomicGrid method) get_density_at_points() (pydft.DFT method) (pydft.MolecularGrid method) get_dfa_exchange() (pydft.AtomicGrid method) get_dfa_kinetic() (pydft.AtomicGrid method) get_dfa_nuclear_local() (pydft.AtomicGrid method) get_exchange_potential_at_points() (pydft.MolecularGrid method) get_full_grid() (pydft.AtomicGrid method) get_gradient() (pydft.AtomicGrid method)

get_gradient_at_points() (pydft.DFT method) (pydft.MolecularGrid method) get_gradient_squared() (pydft.AtomicGrid method) get_gradients() (pydft.MolecularGrid method) get_grid_coordinates() (pydft.MolecularGrid method) get_gridpoints() (pydft.AtomicGrid method) get_hartree_potential() (pydft.MolecularGrid method) get_l() (pydft.spherical_harmonics.SphericalHarmonicsCache class method) get_lmax() (pydft.AtomicGrid method) get_local_hartree_potential() (pydft.AtomicGrid method) get_molecular_grid_coordinates() (pydft.MolecularGrid method) get_molgrid_copy() (pydft.DFT method) get_nr_pts() (pydft.AtomicGrid method) get_radial_grid() (pydft.AtomicGrid method) get_rgridpoints() (pydft.MolecularGrid method) get_rho_lm() (pydft.AtomicGrid method) get_rho_lm_atoms() (pydft.MolecularGrid method) get_spherical_harmonic_expansion_of_amplitude() (pydft.MolecularGrid method) get_ulm() (pydft.AtomicGrid method) get_weights() (pydft.AtomicGrid method) get_weights_angular_points() (pydft.AtomicGrid method) get_ylm() (pydft.AtomicGrid method) (pydft.spherical_harmonics.SphericalHarmonicsCache class method) get_ylm_atom() (pydft.AtomicGrid method)

H

hartree_potential_analysis

I

initialize() (pydft.MolecularGrid method)

installation is_gga() (pydft.xcfunctionals.Functionals method)

J

job_compute_l() (in module pydft.spherical_harmonics)

M

module pydft pydft.angulargrid pydft.spherical_harmonics pydft.stencil pydft.xcfunctionals

MolecularGrid (class in pydft)

O

orbital_visualization

P

perform_spherical_harmonic_expansion() (pydft.AtomicGrid method) precache_bulk() (pydft.spherical_harmonics.SphericalHarmonicsCache class method) print_time_statistics() (pydft.DFT method) pydft module pydft.angulargrid module

pydft.spherical_harmonics module pydft.stencil module pydft.xcfunctionals module

R

real_sph_harm_l_legendre() (in module pydft.spherical_harmonics)

real_sph_harm_l_scipy() (in module pydft.spherical_harmonics) references

S

scf() (pydft.DFT method) set_density() (pydft.AtomicGrid method) set_gradient() (pydft.AtomicGrid method) set_molecular_weights() (pydft.AtomicGrid method)

spherical_harmonic() (in module pydft.spherical_harmonics) spherical_harmonic_cart() (in module pydft.spherical_harmonics) SphericalHarmonicsCache (class in pydft.spherical_harmonics) stencil_interp() (in module pydft.stencil)