Index

Symbols

--cache koopmans-backend-daemon-restart command line option koopmans-backend-daemon-start command line option koopmans-install command line option --code koopmans-install command line option --data koopmans-plot-bandstructure command line option --label koopmans-plot-bandstructure command line option --logging koopmans command line option --max-procs koopmans-backend-hq-restart command line option koopmans-backend-hq-start command line option koopmans-install command line option --migrate koopmans-install command line option --no-cache koopmans-backend-daemon-restart command line option koopmans-backend-daemon-start command line option koopmans-install command line option --no-migrate koopmans-install command line option --output koopmans-plot-bandstructure command line option

--parallel koopmans-install command line option --pdb koopmans command line option --procs-per-calc koopmans-install command line option --serial koopmans-install command line option --show koopmans-plot-bandstructure command line option --use-postgres koopmans-install command line option --version koopmans command line option --yes koopmans-backend-uninstall command line option --zero koopmans-plot-bandstructure command line option -l koopmans command line option -o koopmans-plot-bandstructure command line option -y koopmans-backend-uninstall command line option

A

alpha_conv_thr (WorkflowConfig attribute) alpha_from_file (WorkflowConfig attribute) alpha_guess (WorkflowConfig attribute) alpha_mixing (WorkflowConfig attribute) alpha_numsteps (WorkflowConfig attribute) ang_mtm (Projection attribute) as_dict() (ParallelizationInput method)

as_mapping() (ParallelizationInput method) atomic_positions (AtomsInput attribute) atoms (KoopmansInput attribute) atoms_cart (RestrictedWannier90InputParameters attribute) atoms_frac (RestrictedWannier90InputParameters attribute) auto_projections (RestrictedWannier90InputParameters attribute) (WorkflowConfig attribute)

B

block_wannierization_threshold (WorkflowConfig attribute)

build() (in module koopmans.api)

C

calculate_alpha (WorkflowConfig attribute) calculate_bands (WorkflowConfig attribute) calculator_parameters (KoopmansInput attribute) cartesian_site (Projection attribute) cell (KCPInputParameters attribute)

cell_parameters (AtomsInput attribute) celldms (CellParametersViaAlat attribute) (CellParametersViaIbrav attribute) control (KCPInputParameters attribute) (PWInputParameters attribute) correction (WorkflowConfig attribute)

D

descriptor (MLConfig attribute) dfpt_coarse_grid (WorkflowConfig attribute) dis_froz_max (SpinSpecificWannierInput attribute) dis_froz_min (SpinSpecificWannierInput attribute)

dis_win_max (SpinSpecificWannierInput attribute) dis_win_min (SpinSpecificWannierInput attribute) do_dos (UnfoldAndInterpolateConfig attribute) do_smooth_interpolation (UnfoldAndInterpolateConfig property) down (Wannier90InputParametersWithUpDown attribute)

E

ecutwfc (CalculatorParametersInput attribute) ee (KCPInputParameters attribute) electrons (KCPInputParameters attribute) (PWInputParameters attribute)

eps_inf (WorkflowConfig attribute) estimator (MLConfig attribute) exclude_bands (RestrictedWannier90InputParameters attribute)

F

fix_spin_contamination (WorkflowConfig attribute) FOLDERS koopmans-plot-bandstructure command line option

fractional_site (Projection attribute) from_string() (Projection class method) frozen_orbitals (WorkflowConfig attribute)

G

gamma_only (GammaOnlyKpointsInput attribute) (GridKpointsInput attribute) gb_correction (WorkflowConfig attribute) grid (GammaOnlyKpointsInput attribute) (GridKpointsInput attribute) (StepKpointsInput attribute)

grid_spacing (StepKpointsInput attribute) group_orbitals_by (WorkflowConfig attribute) group_orbitals_tol (WorkflowConfig attribute)

I

ibrav (CellParametersViaIbrav attribute) init_empty_orbitals (WorkflowConfig attribute) init_orbitals (WorkflowConfig attribute) initialize_with_smearing (WorkflowConfig attribute)

INPUT_FILE koopmans-run command line option INPUT_FILE_FORMAT_VERSION (in module koopmans.input_file) ions (KCPInputParameters attribute)

K

kcp (CalculatorParametersInput attribute) (ParallelizationInput attribute) kcw (ParallelizationInput attribute) koopmans command line option --logging --pdb --version -l koopmans-backend-daemon-restart command line option --cache --no-cache koopmans-backend-daemon-start command line option --cache --no-cache koopmans-backend-hq-restart command line option --max-procs koopmans-backend-hq-start command line option --max-procs koopmans-backend-uninstall command line option --yes -y koopmans-install command line option --cache --code --max-procs --migrate --no-cache --no-migrate --parallel --procs-per-calc --serial --use-postgres

koopmans-plot-bandstructure command line option --data --label --output --show --zero -o FOLDERS koopmans-run command line option INPUT_FILE koopmans.api module koopmans.input_file module KpointOffset (in module koopmans.input_file) kpoints (KoopmansInput attribute) (RestrictedWannier90InputParameters attribute)

L

l_max (MLConfig attribute)

M

max_time (WorkflowConfig attribute) migrate_input_dict() (in module koopmans.input_file) ml (KoopmansInput attribute) mode (MLConfig attribute) model (MLConfig attribute) model_file (MLConfig attribute)

module koopmans.api koopmans.input_file mp_correction (WorkflowConfig attribute) mp_grid (RestrictedWannier90InputParameters attribute) mt_correction (WorkflowConfig attribute)

N

n_max (MLConfig attribute) nbnd (CalculatorParametersInput attribute) nksic (KCPInputParameters attribute) NoOffset (in module koopmans.input_file)

nscf (KpointsOverridesInput attribute) num_bands (RestrictedWannier90InputParameters attribute) num_wann (RestrictedWannier90InputParameters attribute) number_of_orbitals() (Projection method)

O

occ_and_emp_together (MLConfig attribute) offset (GammaOnlyKpointsInput attribute) (GridKpointsInput attribute) (StepKpointsInput attribute)

orbital_groups (WorkflowConfig attribute) outdir (PW2Wannier90InputParameters attribute) outputs() (in module koopmans.api) overrides (GammaOnlyKpointsInput attribute) (GridKpointsInput attribute)

P

parallelization (KoopmansInput attribute) path (GammaOnlyKpointsInput attribute) (GridKpointsInput attribute) path_density (GammaOnlyKpointsInput attribute) (GridKpointsInput attribute) ph (ParallelizationInput attribute) positions (AtomicPositionsInput attribute) prefix (PW2Wannier90InputParameters attribute)

projections (RestrictedWannier90InputParameters attribute) (SpinSpecificWannierInput attribute) projwfc (ParallelizationInput attribute) pseudo_library (WorkflowConfig attribute) pw (CalculatorParametersInput attribute) (ParallelizationInput attribute) pw2wannier90 (CalculatorParametersInput attribute) (ParallelizationInput attribute)

Q

quant_dir (Projection attribute)

R

r_max (MLConfig attribute) r_min (MLConfig attribute) radial (Projection attribute)

read_input_file() (in module koopmans.input_file) resolve_paths() (KoopmansInput method) run() (in module koopmans.api)

S

scf (KpointsOverridesInput attribute) screening_method (WorkflowConfig attribute) seedname (PW2Wannier90InputParameters attribute) site (Projection attribute) smooth_int_factor (UnfoldAndInterpolateConfig attribute)

snapshots (AtomsInput attribute) spin (Projection attribute) (WorkflowConfig attribute) submit() (in module koopmans.api) system (KCPInputParameters attribute) (PWInputParameters attribute)

T

task (WorkflowConfig attribute)

tot_magnetization (CalculatorParametersInput attribute)

U

unfold_and_interpolate (CalculatorParametersInput attribute) unit_cell_cart (RestrictedWannier90InputParameters attribute) units (AtomicPositionsInput attribute) (CellParametersViaAlat attribute) (CellParametersViaVectors attribute)

up (Wannier90InputParametersWithUpDown attribute) use_ws_distance (UnfoldAndInterpolateConfig attribute)

V

vectors (CellParametersViaAlat attribute) (CellParametersViaVectors attribute)

version (KoopmansInput attribute)

W

wait_time (WorkflowConfig attribute) wann2kcp (ParallelizationInput attribute)

wannier90 (CalculatorParametersInput attribute) (ParallelizationInput attribute) workflow (KoopmansInput attribute)

X

x_axis (Projection attribute)

Z

z_axis (Projection attribute)

z_on_a (Projection attribute)