Index

A

abstol (nanotools.eig.Eig attribute) add_dielectric() (nanotools.system.System method) add_gate() (nanotools.system.System method) add_species() (nanotools.atoms.Atoms method) algo (nanotools.eig.Eig attribute) alpha (nanotools.mix.Mix attribute) alphaZ (nanotools.species.Species attribute) amplitude (nanotools.dielectric.DielectricConstant attribute) (nanotools.extpot.Extpot attribute) aob (nanotools.species.Species attribute) AoOrb (class in nanotools.orb)

asdict() (nanotools.base.Base method) AtomCell (class in nanotools.atomcell) atomcell (nanotools.relaxation.general_material.NBRelaxer attribute) atomcell_C (nanotools.relaxation.two_probe.NBRelaxer attribute) atomcell_L (nanotools.relaxation.two_probe.NBRelaxer attribute) atomcell_R (nanotools.relaxation.two_probe.NBRelaxer attribute) Atoms (class in nanotools.atoms) atoms (nanotools.system.System attribute) avec (nanotools.atomcell.AtomCell attribute) (nanotools.cell.Cell attribute) axis (nanotools.dielectric.DielectricConstant attribute) (nanotools.extpot.Extpot attribute)

B

BandStructure (class in nanotools.bandstructure) BandUnfoldData (class in nanotools.bandunfolding) BandUnfolding (class in nanotools.bandunfolding) Base (class in nanotools.base) Basis (class in nanotools.basis) basis (nanotools.solver.Solver attribute)

bias (nanotools.pop.Pop attribute) (nanotools.twoprobe.TwoProbe attribute) BindingCurve (class in nanotools.bindingcurve) blochl (nanotools.pop.Pop attribute) boundary (nanotools.cell.Cell attribute) bravais (nanotools.cell.Cell attribute) bvec (nanotools.kpoint.Kpoint attribute)

C

calc_charge_current() (nanotools.current.Current method) calc_currents() (nanotools.iv.IV method) calc_transmission() (nanotools.transmission.Transmission method) calculators (nanotools.checkconv.CheckPrecision attribute) (nanotools.eos.EquationOfState attribute) (nanotools.vbm.ValenceBandMaximum attribute) cartesian() (in module nanotools.geometry) Cell (class in nanotools.cell) cell (nanotools.system.System attribute) cell_in_range() (in module nanotools.geometry) charge (nanotools.species.Species attribute)

charge_deltas (nanotools.vbm.ValenceBandMaximum attribute) charges (nanotools.defect.Defect attribute) check_overlap() (nanotools.relaxation.two_probe.NBRelaxer method) check_overlap_side() (nanotools.relaxation.two_probe.NBRelaxer method) CheckPrecision (class in nanotools.checkconv) circum_poly() (in module nanotools.geometry) circum_sphere() (in module nanotools.geometry) Cmd (class in nanotools.cmd) contour_type (nanotools.pop.Pop attribute) copy() (nanotools.base.Base method) Current (class in nanotools.current) currents (nanotools.iv.IV attribute)

D

default() (nanotools.jsonio.SpecialCaseEncoder method) defaultSymmetryKPoints() (in module nanotools.data.kpoint) Defect (class in nanotools.defect) DensityOfStates (class in nanotools.densityofstates) dielectric_constant (nanotools.dielectric.DielectricConstant attribute) DielectricConstant (class in nanotools.dielectric) Dipole (class in nanotools.dipole)

Displacement (class in nanotools.bindingcurve) (class in nanotools.fdforces) distmat() (in module nanotools.geometry) distmatmetric() (in module nanotools.geometry) Dos (class in nanotools.dos) dos (nanotools.densityofstates.DensityOfStates attribute) (nanotools.dos.Dos attribute) (nanotools.scattering.ScatteringStates attribute)

E

ebs (nanotools.energy.Energy attribute) edftd3 (nanotools.energy.Energy attribute) edh (nanotools.energy.Energy attribute) efermi (nanotools.dos.Dos attribute) (nanotools.energy.Energy attribute) Eig (class in nanotools.eig) eig (nanotools.solver.Solver attribute) eigenvalues (nanotools.energy.Energy attribute) elec_energy_resol (nanotools.photocurrent.PhotoCurrent attribute) elpa_complex_kernel (nanotools.eig.Eig attribute) elpa_real_kernel (nanotools.eig.Eig attribute) elpa_solver (nanotools.eig.Eig attribute) energies (nanotools.localdos.LDOSData attribute) Energy (class in nanotools.energy) energy (nanotools.bandstructure.BandStructure attribute) (nanotools.bandunfolding.BandUnfolding attribute) (nanotools.densityofstates.DensityOfStates attribute) (nanotools.dipole.Dipole attribute) (nanotools.dos.Dos attribute) (nanotools.localdos.LocalDOS attribute) (nanotools.mulliken.Mulliken attribute) (nanotools.totalenergy.TotalEnergy attribute) (nanotools.wavefunction.Wavefunction attribute)

energy_resolution (nanotools.twoprobe.TwoProbe attribute) EquationOfState (class in nanotools.eos) equilibrium_volume (nanotools.eos.EquationOfState attribute) eres (nanotools.mix.Mix attribute) esr (nanotools.energy.Energy attribute) etol (nanotools.checkconv.CheckPrecision attribute) (nanotools.mix.Mix attribute) etot (nanotools.energy.Energy attribute) evxc (nanotools.energy.Energy attribute) exc (nanotools.energy.Energy attribute) external_calculator (nanotools.dielectric.DielectricConstant attribute) Extpot (class in nanotools.extpot) extpot (nanotools.hamiltonian.Hamiltonian attribute)

F

FDForces (class in nanotools.fdforces) fix_2_layer_leads (nanotools.relaxation.two_probe.NBRelaxer attribute) fix_atoms_index (nanotools.relaxation.general_material.NBRelaxer attribute) fixatoms (nanotools.relax.Relax attribute) forces (nanotools.energy.Energy attribute) forces_return (nanotools.energy.Energy attribute) formula (nanotools.atomcell.AtomCell attribute) fractional_coordinates (nanotools.kpoint.Kpoint attribute) fractional_positions (nanotools.atomcell.AtomCell attribute) (nanotools.atoms.Atoms attribute)

fractional_x_range (nanotools.extpot.Region attribute) frc_dftd3 (nanotools.energy.Energy attribute) free_energy (nanotools.bindingcurve.Displacement attribute) from_ase_atoms() (nanotools.system.System class method) from_totalenergy() (nanotools.dipole.Dipole class method) from_twoprobe() (nanotools.photocurrent.PhotoCurrent class method) (nanotools.scattering.ScatteringStates class method) (nanotools.transmission.Transmission class method) ftol (nanotools.relax.Relax attribute) functional_id (nanotools.xc.Xc attribute) functional_names (nanotools.xc.Xc attribute)

G

gamma_centered (nanotools.kpoint.Kpoint attribute) gen_input_files() (nanotools.iv.IV method) generate_input() (nanotools.bindingcurve.Displacement method) generate_inputs() (nanotools.bindingcurve.BindingCurve method) generate_pbc_for_direction() (nanotools.relaxation.two_probe.NBRelaxer method) get3DCrystalStructure() (in module nanotools.cell) get_average_field() (nanotools.totalenergy.TotalEnergy method) get_binding_curve() (nanotools.bindingcurve.BindingCurve method) get_bloch() (nanotools.scattering.ScatteringStates method) get_bond_length() (nanotools.bindingcurve.BindingCurve method) get_bravais_lattice() (nanotools.cell.Cell method) get_bulk_modulus() (nanotools.eos.EquationOfState method) get_calc() (nanotools.bindingcurve.Displacement method) get_cartesian_coordinates() (nanotools.kpoint.Kpoint method) get_cbm() (nanotools.energy.Energy method) get_center_of_charge() (nanotools.dipole.Dipole method) get_charge_current() (nanotools.current.Current method) get_chemical_symbols() (in module nanotools.utils) get_cmd() (nanotools.cmd.Cmd method) get_currents() (nanotools.iv.IV method) get_curve_fit() (nanotools.bindingcurve.BindingCurve method) get_delta_etots() (nanotools.checkconv.CheckPrecision method) get_dict_of_functional_names() (nanotools.xc.Xc method) get_dipole_moment() (nanotools.dipole.Dipole method) get_dx() (nanotools.cell.Cell method) get_equilibrium_volume() (nanotools.eos.EquationOfState method) get_field() (nanotools.totalenergy.TotalEnergy method) get_fine_grid() (nanotools.bindingcurve.BindingCurve method) get_force() (nanotools.bindingcurve.BindingCurve method) get_formula() (nanotools.atoms.Atoms method) get_fractional_coordinates() (nanotools.kpoint.Kpoint method) get_fractional_positions() (nanotools.atoms.Atoms method) get_free_energies() (nanotools.bindingcurve.BindingCurve method) get_free_energy() (nanotools.bindingcurve.Displacement method) (nanotools.energy.Energy method) get_grid() (nanotools.cell.Cell method) get_grids() (nanotools.cell.Cell method) get_ionic_charges() (nanotools.atoms.Atoms method) get_ispin() (nanotools.hamiltonian.Hamiltonian method) get_kpoint_num() (nanotools.kpoint.Kpoint method) get_label() (nanotools.atoms.Atoms method)

get_labels() (nanotools.atoms.Atoms method) get_length() (nanotools.cell.Cell method) get_lengths() (nanotools.cell.Cell method) get_magnetic_moments() (nanotools.atoms.Atoms method) (nanotools.totalenergy.TotalEnergy method) get_number_of_atoms() (nanotools.atoms.Atoms method) (nanotools.system.System method) (nanotools.totalenergy.TotalEnergy method) get_number_of_bands() (nanotools.eig.Eig method) get_number_of_orbitals() (nanotools.species.Species method) get_number_of_species() (nanotools.atoms.Atoms method) get_output_paths() (nanotools.bindingcurve.Displacement method) get_pho_curr() (nanotools.photocurrent.PhotoCurrent method) get_photo_current() (nanotools.photocurrent.PhotoCurrent method) get_positions() (nanotools.atoms.Atoms method) get_potential() (nanotools.totalenergy.TotalEnergy method) get_real_space_density() (nanotools.dipole.Dipole method) get_resolution() (nanotools.cell.Cell method) get_response() (nanotools.photocurrent.PhotoCurrent method) get_scatt_wave() (nanotools.scattering.ScatteringStates method) get_scatter_rate() (nanotools.scattering.ScatteringStates method) get_special_points_labels() (nanotools.kpoint.Kpoint method) get_species_indices() (nanotools.atoms.Atoms method) get_species_labels() (nanotools.atoms.Atoms method) (nanotools.system.System method) get_spin_num() (nanotools.hamiltonian.Hamiltonian method) get_standard_lattice() (nanotools.cell.Cell method) get_symbol() (nanotools.atoms.Atoms method) get_symbols() (nanotools.atoms.Atoms method) get_total_energy() (nanotools.energy.Energy method) (nanotools.totalenergy.TotalEnergy method) get_total_energy_per_atom() (nanotools.totalenergy.TotalEnergy method) get_total_magnetic_moment() (nanotools.atoms.Atoms method) (nanotools.totalenergy.TotalEnergy method) get_vbm() (nanotools.energy.Energy method) get_volume() (nanotools.cell.Cell method) getStandardPrimitiveCellVectors() (in module nanotools.cell) grdblk (nanotools.mpidist.Mpidist attribute) grdprc (nanotools.mpidist.Mpidist attribute) grid (nanotools.cell.Cell attribute) (nanotools.kpoint.Kpoint attribute) grid() (in module nanotools.geometry)

H

Hamiltonian (class in nanotools.hamiltonian)

hamiltonian (nanotools.system.System attribute)

I

id2name() (in module nanotools.xc) imem (nanotools.mix.Mix attribute) in_light (nanotools.photocurrent.PhotoCurrent attribute) inclband (nanotools.eig.Eig attribute) include_dftd3 (nanotools.energy.Energy attribute) initial_magnetic_moment (nanotools.atoms.Atoms attribute) initial_magnetic_moments (nanotools.atoms.Atoms attribute) initial_volume (nanotools.eos.EquationOfState attribute)

interp_periodic() (in module nanotools.defect) interval (nanotools.dos.Dos attribute) ionic_charge (nanotools.atoms.Atoms attribute) is_orthogonal() (nanotools.cell.Cell method) is_periodic() (nanotools.cell.Cell method) ismetal() (nanotools.energy.Energy method) ispin (nanotools.hamiltonian.Hamiltonian attribute) Iup (nanotools.current.Current attribute) IV (class in nanotools.iv)

K

k_grid_4_current (nanotools.iv.IV attribute) KbOrb (class in nanotools.orb) Kpoint (class in nanotools.kpoint) kpoint (nanotools.system.System attribute) kptblk (nanotools.mpidist.Mpidist attribute)

kptprc (nanotools.mpidist.Mpidist attribute) kSymbol2kValue() (in module nanotools.data.kpoint) kSymbol_2_kValue_dict() (in module nanotools.data.kpoint) kValue2kSymbol() (in module nanotools.data.kpoint) kwght (nanotools.kpoint.Kpoint attribute)

L

label (nanotools.species.Species attribute) label_to_symbol() (in module nanotools.species) ldos (nanotools.localdos.LocalDOS attribute) LDOSData (class in nanotools.localdos) left_equal_right (nanotools.photocurrent.PhotoCurrent attribute) (nanotools.scattering.ScatteringStates attribute) (nanotools.transmission.Transmission attribute) (nanotools.twoprobe.TwoProbe attribute)

list_methods() (in module nanotools.utils) LocalDOS (class in nanotools.localdos) lwork (nanotools.eig.Eig attribute)

M

magrad (nanotools.species.Species attribute) mass (nanotools.species.Species attribute) max_steps (nanotools.relaxation.general_material.NBRelaxer attribute) (nanotools.relaxation.two_probe.NBRelaxer attribute) maxit (nanotools.mix.Mix attribute) method (nanotools.mix.Mix attribute) metric (nanotools.mix.Mix attribute) Mix (class in nanotools.mix) mix (nanotools.solver.Solver attribute) module nanotools nanotools.aobasis nanotools.atomcell nanotools.atoms nanotools.bandstructure nanotools.bandunfolding nanotools.base nanotools.basis nanotools.bindingcurve nanotools.cell nanotools.checkconv nanotools.cmd nanotools.current nanotools.data nanotools.data.kpoint nanotools.data.xc nanotools.defect nanotools.densityofstates nanotools.dielectric nanotools.dipole nanotools.dos nanotools.eig nanotools.energy nanotools.eos nanotools.ewald nanotools.ext nanotools.ext.calculators nanotools.ext.calculators.ase nanotools.ext.io nanotools.ext.io.ase nanotools.extpot nanotools.fdforces nanotools.geometry nanotools.hamiltonian nanotools.io nanotools.io.calculators nanotools.io.xyz nanotools.iv nanotools.jsonio nanotools.kpoint nanotools.localdos nanotools.mix nanotools.mpidist nanotools.mulliken nanotools.orb nanotools.photocurrent nanotools.pop nanotools.pspot nanotools.relax nanotools.relaxation nanotools.relaxation.general_material nanotools.relaxation.two_probe nanotools.restart nanotools.scattering nanotools.solver nanotools.species nanotools.system nanotools.totalenergy nanotools.transmission nanotools.twoprobe nanotools.utils nanotools.vbm nanotools.wavefunction nanotools.xc

monitored_variables (nanotools.mix.Mix attribute) mpi (nanotools.cmd.Cmd attribute) Mpidist (class in nanotools.mpidist) mpidist (nanotools.solver.Solver attribute) mpn (nanotools.pop.Pop attribute) Mulliken (class in nanotools.mulliken) mulliken (nanotools.mulliken.Mulliken attribute) MullikenData (class in nanotools.mulliken)

N

name (nanotools.defect.Defect attribute) name2id() (in module nanotools.xc) nanotools module nanotools.aobasis module nanotools.atomcell module nanotools.atoms module nanotools.bandstructure module nanotools.bandunfolding module nanotools.base module nanotools.basis module nanotools.bindingcurve module nanotools.cell module nanotools.checkconv module nanotools.cmd module nanotools.current module nanotools.data module nanotools.data.kpoint module nanotools.data.xc module nanotools.defect module nanotools.densityofstates module nanotools.dielectric module nanotools.dipole module nanotools.dos module nanotools.eig module nanotools.energy module nanotools.eos module nanotools.ewald module nanotools.ext module nanotools.ext.calculators module nanotools.ext.calculators.ase module nanotools.ext.io module nanotools.ext.io.ase module nanotools.extpot module nanotools.fdforces module nanotools.geometry module

nanotools.hamiltonian module nanotools.io module nanotools.io.calculators module nanotools.io.xyz module nanotools.iv module nanotools.jsonio module nanotools.kpoint module nanotools.localdos module nanotools.mix module nanotools.mpidist module nanotools.mulliken module nanotools.orb module nanotools.photocurrent module nanotools.pop module nanotools.pspot module nanotools.relax module nanotools.relaxation module nanotools.relaxation.general_material module nanotools.relaxation.two_probe module nanotools.restart module nanotools.scattering module nanotools.solver module nanotools.species module nanotools.system module nanotools.totalenergy module nanotools.transmission module nanotools.twoprobe module nanotools.utils module nanotools.vbm module nanotools.wavefunction module nanotools.xc module NaoBasis (class in nanotools.aobasis) NBRelaxer (class in nanotools.relaxation.general_material) (class in nanotools.relaxation.two_probe) nCircle (nanotools.pop.Pop attribute) nPlat (nanotools.pop.Pop attribute) nPole (nanotools.pop.Pop attribute) nReal (nanotools.pop.Pop attribute)

O

occ (nanotools.pop.Pop attribute) Orb (class in nanotools.orb) orb (nanotools.aobasis.NaoBasis attribute) (nanotools.aobasis.VnlBasis attribute) orbA (nanotools.dos.Dos attribute)

orbblk (nanotools.mpidist.Mpidist attribute) orbL (nanotools.dos.Dos attribute) orbM (nanotools.dos.Dos attribute) orbprc (nanotools.mpidist.Mpidist attribute) orfac (nanotools.eig.Eig attribute)

P

parameter (nanotools.checkconv.CheckPrecision attribute) parse_xyz_file() (nanotools.relaxation.general_material.NBRelaxer method) (nanotools.relaxation.two_probe.NBRelaxer method) path (nanotools.aobasis.NaoBasis attribute) (nanotools.aobasis.VnlBasis attribute) (nanotools.cmd.Cmd attribute) (nanotools.pspot.Pspot attribute) pbc (nanotools.atomcell.AtomCell attribute) pdos (nanotools.dos.Dos attribute) pdos_return (nanotools.dos.Dos attribute) phase() (in module nanotools.geometry) phi (nanotools.photocurrent.PhotoCurrent attribute) photo_transmission (nanotools.photocurrent.PhotoCurrent attribute) PhotoCurrent (class in nanotools.photocurrent) photon_energy (nanotools.photocurrent.PhotoCurrent attribute) plot() (nanotools.bindingcurve.BindingCurve method) (nanotools.checkconv.CheckPrecision method) (nanotools.iv.IV method) (nanotools.transmission.Transmission method) plot_bs() (nanotools.bandstructure.BandStructure method) (nanotools.bandunfolding.BandUnfolding method) plot_bs_driver() (in module nanotools.bandstructure) plot_dos() (nanotools.densityofstates.DensityOfStates method) plot_energy() (nanotools.relaxation.general_material.NBRelaxer method) (nanotools.relaxation.two_probe.NBRelaxer method)

plot_eos() (nanotools.eos.EquationOfState method) plot_external_potential() (nanotools.dielectric.DielectricConstant method) plot_field() (nanotools.totalenergy.TotalEnergy method) plot_isosurfaces() (in module nanotools.system) (nanotools.scattering.ScatteringStates method) (nanotools.wavefunction.Wavefunction method) plot_ldos() (nanotools.localdos.LocalDOS method) plot_pdos() (nanotools.densityofstates.DensityOfStates method) plot_spectral_function() (nanotools.bandunfolding.BandUnfolding method) plot_transition_level_diagram() (nanotools.defect.Defect method) plot_vbm() (nanotools.vbm.ValenceBandMaximum method) polar_basis_vec (nanotools.photocurrent.PhotoCurrent attribute) polar_vector (nanotools.photocurrent.PhotoCurrent attribute) Pop (class in nanotools.pop) pop (nanotools.system.System attribute) positions (nanotools.atomcell.AtomCell attribute) (nanotools.atoms.Atoms attribute) pp_period (nanotools.mix.Mix attribute) precond (nanotools.mix.Mix attribute) primitive_avec (nanotools.bandunfolding.BandUnfoldData attribute) pseudo_preferences (nanotools.species.Species attribute) psp (nanotools.species.Species attribute) Pspot (class in nanotools.pspot)

R

RadFunc (class in nanotools.orb) radialFT() (in module nanotools.orb) read() (nanotools.base.Base class method) read3() (nanotools.twoprobe.TwoProbe class method) read_field() (in module nanotools.utils) read_rescuplus_out() (in module nanotools.ext.io.ase) readxyz_doping() (in module nanotools.io.xyz) readxyz_pos() (in module nanotools.io.xyz) readxyz_spin() (in module nanotools.io.xyz) reciprocal() (nanotools.cell.Cell method) reduAlgo (nanotools.eig.Eig attribute) reference_calculator (nanotools.dielectric.DielectricConstant attribute) (nanotools.eos.EquationOfState attribute) (nanotools.iv.IV attribute) (nanotools.relax.Relax attribute) (nanotools.vbm.ValenceBandMaximum attribute) Region (class in nanotools.extpot)

relative_volumes (nanotools.eos.EquationOfState attribute) Relax (class in nanotools.relax) relax() (nanotools.relaxation.general_material.NBRelaxer method) (nanotools.relaxation.two_probe.NBRelaxer method) relax_central_region() (nanotools.relaxation.two_probe.NBRelaxer method) relax_full() (nanotools.relaxation.general_material.NBRelaxer method) relax_position() (nanotools.relaxation.general_material.NBRelaxer method) relax_strain() (nanotools.relaxation.general_material.NBRelaxer method) relaxation_type (nanotools.relaxation.general_material.NBRelaxer attribute) res (nanotools.mix.Mix attribute) resolution (nanotools.cell.Cell attribute) (nanotools.dos.Dos attribute) Restart (class in nanotools.restart) restart (nanotools.relax.Relax attribute) (nanotools.solver.Solver attribute) rna (nanotools.species.Species attribute) rpc (nanotools.pspot.Pspot attribute)

S

scale_atoms() (nanotools.relaxation.two_probe.NBRelaxer method) ScatteringStates (class in nanotools.scattering) scf() (nanotools.iv.IV method) separation (nanotools.bindingcurve.Displacement attribute) set_abstol() (nanotools.eig.Eig method) set_algo() (nanotools.eig.Eig method) set_alpha() (nanotools.mix.Mix method) set_avec() (nanotools.cell.Cell method) set_bias() (nanotools.twoprobe.TwoProbe method) set_bndblk() (nanotools.mpidist.Mpidist method) set_bndprc() (nanotools.mpidist.Mpidist method) set_bvec() (nanotools.kpoint.Kpoint method) set_cartesian_coordinates() (nanotools.kpoint.Kpoint method) set_cell() (nanotools.system.System method) set_elpa_complex_kernel() (nanotools.eig.Eig method) set_elpa_real_kernel() (nanotools.eig.Eig method) set_elpa_solver() (nanotools.eig.Eig method) set_etol() (nanotools.mix.Mix method) set_fractional_coordinates() (nanotools.kpoint.Kpoint method) set_fractional_positions() (nanotools.atoms.Atoms method) (nanotools.system.System method) set_functional() (nanotools.xc.Xc method) set_functional_names() (nanotools.xc.Xc method) set_grdblk() (nanotools.mpidist.Mpidist method) set_grdprc() (nanotools.mpidist.Mpidist method) set_grid() (nanotools.cell.Cell method) (nanotools.kpoint.Kpoint method) set_imem() (nanotools.mix.Mix method) set_imgblk() (nanotools.mpidist.Mpidist method) set_imgprc() (nanotools.mpidist.Mpidist method) set_initial_magnetic_moment() (nanotools.atoms.Atoms method) set_initial_magnetic_moments() (nanotools.atoms.Atoms method) set_ionic_charge() (nanotools.atoms.Atoms method) set_ispin() (nanotools.hamiltonian.Hamiltonian method) set_kpoint_path() (nanotools.bandunfolding.BandUnfolding method) (nanotools.kpoint.Kpoint method) (nanotools.system.System method) set_kptblk() (nanotools.mpidist.Mpidist method) set_kptprc() (nanotools.mpidist.Mpidist method) set_kwght() (nanotools.kpoint.Kpoint method) set_lwork() (nanotools.eig.Eig method) set_magnetic_moments() (nanotools.atoms.Atoms method) set_magnetic_radii() (nanotools.atoms.Atoms method) set_maxit() (nanotools.mix.Mix method) set_method() (nanotools.mix.Mix method) set_metric() (nanotools.mix.Mix method) set_monitored_variables() (nanotools.mix.Mix method) set_mpi_command() (nanotools.solver.Solver method) (nanotools.twoprobe.TwoProbe method) set_nrgblk() (nanotools.mpidist.Mpidist method) set_nrgprc() (nanotools.mpidist.Mpidist method) set_occ() (nanotools.system.System method) set_open_boundary() (nanotools.system.System method) set_orbblk() (nanotools.mpidist.Mpidist method) set_orbprc() (nanotools.mpidist.Mpidist method) set_orfac() (nanotools.eig.Eig method) set_positions() (nanotools.atoms.Atoms method) (nanotools.system.System method) set_pp_period() (nanotools.mix.Mix method) set_precond() (nanotools.mix.Mix method) set_reduAlgo() (nanotools.eig.Eig method) set_resolution() (nanotools.cell.Cell method) set_sigma() (nanotools.pop.Pop method) set_soc() (nanotools.hamiltonian.Hamiltonian method) (nanotools.system.System method) set_species_indices() (nanotools.atoms.Atoms method) set_stdout() (nanotools.solver.Solver method) set_stress_return() (nanotools.energy.Energy method) set_target_irange() (nanotools.eig.Eig method)

set_tol() (nanotools.mix.Mix method) set_type() (nanotools.kpoint.Kpoint method) (nanotools.mix.Mix method) (nanotools.pop.Pop method) set_units() (nanotools.base.Base method) (nanotools.extpot.Extpot method) set_units_core() (in module nanotools.base) set_valence_charge() (nanotools.atoms.Atoms method) (nanotools.system.System method) set_varying_elements() (nanotools.iv.IV method) set_voltages() (nanotools.iv.IV method) set_volume() (nanotools.cell.Cell method) (nanotools.system.System method) set_zptprc() (nanotools.mpidist.Mpidist method) shape (nanotools.extpot.Extpot attribute) sigma (nanotools.pop.Pop attribute) smooth_field() (nanotools.totalenergy.TotalEnergy method) (nanotools.twoprobe.TwoProbe method) soc (nanotools.hamiltonian.Hamiltonian attribute) solve() (nanotools.bandstructure.BandStructure method) (nanotools.bandunfolding.BandUnfolding method) (nanotools.bindingcurve.BindingCurve method) (nanotools.bindingcurve.Displacement method) (nanotools.densityofstates.DensityOfStates method) (nanotools.iv.IV method) (nanotools.localdos.LocalDOS method) (nanotools.mulliken.Mulliken method) (nanotools.photocurrent.PhotoCurrent method) (nanotools.scattering.ScatteringStates method) (nanotools.totalenergy.TotalEnergy method) (nanotools.wavefunction.Wavefunction method) solve_left() (nanotools.twoprobe.TwoProbe method) solve_right() (nanotools.twoprobe.TwoProbe method) Solver (class in nanotools.solver) solver (nanotools.bandstructure.BandStructure attribute) (nanotools.bandunfolding.BandUnfolding attribute) (nanotools.densityofstates.DensityOfStates attribute) (nanotools.dipole.Dipole attribute) (nanotools.localdos.LocalDOS attribute) (nanotools.mulliken.Mulliken attribute) (nanotools.totalenergy.TotalEnergy attribute) (nanotools.wavefunction.Wavefunction attribute) sort_atoms_along_direction() (nanotools.relaxation.two_probe.NBRelaxer method) special_points (nanotools.kpoint.Kpoint attribute) SpecialCaseEncoder (class in nanotools.jsonio) Species (class in nanotools.species) species (nanotools.atoms.Atoms attribute) species_indices (nanotools.atoms.Atoms attribute) spectral_function (nanotools.bandunfolding.BandUnfoldData attribute) sprsthrs (nanotools.basis.Basis attribute) stdout (nanotools.cmd.Cmd attribute) stress (nanotools.energy.Energy attribute) stress_dftd3 (nanotools.energy.Energy attribute) stress_return (nanotools.energy.Energy attribute) supercell (nanotools.defect.Defect attribute) supercell() (nanotools.system.System method) (nanotools.totalenergy.TotalEnergy method) symbol (nanotools.aobasis.NaoBasis attribute) (nanotools.aobasis.VnlBasis attribute) (nanotools.pspot.Pspot attribute) System (class in nanotools.system) system (nanotools.bandstructure.BandStructure attribute) (nanotools.bandunfolding.BandUnfolding attribute) (nanotools.densityofstates.DensityOfStates attribute) (nanotools.dipole.Dipole attribute) (nanotools.localdos.LocalDOS attribute) (nanotools.mulliken.Mulliken attribute) (nanotools.totalenergy.TotalEnergy attribute) (nanotools.wavefunction.Wavefunction attribute)

T

target_irange (nanotools.eig.Eig attribute) temperature (nanotools.current.Current attribute) (nanotools.iv.IV attribute) (nanotools.pop.Pop attribute) theta (nanotools.photocurrent.PhotoCurrent attribute) to_ase_atoms() (nanotools.system.System method) to_vacuum() (nanotools.atoms.Atoms method) (nanotools.species.Species method) tol (nanotools.mix.Mix attribute) tolerance (nanotools.relaxation.general_material.NBRelaxer attribute) (nanotools.relaxation.two_probe.NBRelaxer attribute) total_magnetic_moment (nanotools.species.Species attribute) TotalEnergy (class in nanotools.totalenergy)

translate_atoms_along_direction() (nanotools.relaxation.two_probe.NBRelaxer method) Transmission (class in nanotools.transmission) transmission (nanotools.dos.Dos attribute) transport_axis (nanotools.photocurrent.PhotoCurrent attribute) (nanotools.relaxation.two_probe.NBRelaxer attribute) (nanotools.scattering.ScatteringStates attribute) (nanotools.transmission.Transmission attribute) (nanotools.twoprobe.TwoProbe attribute) transport_direction_to_index() (nanotools.relaxation.two_probe.NBRelaxer method) TwoProbe (class in nanotools.twoprobe) type (nanotools.basis.Basis attribute) (nanotools.kpoint.Kpoint attribute) (nanotools.mix.Mix attribute) (nanotools.pop.Pop attribute)

U

unfold (nanotools.bandunfolding.BandUnfolding attribute)

unitsys (nanotools.defect.Defect attribute) update_recursive() (in module nanotools.utils)

V

vacate() (nanotools.system.System method) val (nanotools.extpot.Region attribute) valence_charge (nanotools.atoms.Atoms attribute) ValenceBandMaximum (class in nanotools.vbm) varname (nanotools.aobasis.NaoBasis attribute) varying_elements (nanotools.iv.IV attribute) vbm (nanotools.vbm.ValenceBandMaximum attribute) vectmat() (in module nanotools.geometry)

visualize_trajectory() (nanotools.relaxation.general_material.NBRelaxer method) (nanotools.relaxation.two_probe.NBRelaxer method) vlc (nanotools.pspot.Pspot attribute) vna (nanotools.species.Species attribute) vnl (nanotools.pspot.Pspot attribute) VnlBasis (class in nanotools.aobasis) voltage (nanotools.pop.Pop attribute) voltages (nanotools.iv.IV attribute) vso (nanotools.pspot.Pspot attribute)

W

Wavefunction (class in nanotools.wavefunction) work_func (nanotools.iv.IV attribute) workdir (nanotools.bindingcurve.Displacement attribute)

write() (nanotools.relaxation.general_material.NBRelaxer method) (nanotools.relaxation.two_probe.NBRelaxer method) write_format() (nanotools.system.System method) write_rescuplus_in() (in module nanotools.ext.io.ase)

X

Xc (class in nanotools.xc)

xc (nanotools.system.System attribute)

Z

Z (nanotools.pspot.Pspot attribute)

zptprc (nanotools.mpidist.Mpidist attribute)