Index

Symbols

--add kapaow-animate command line option kapaow-confine command line option kapaow-optimize-projectability command line option kapaow-optimize-rc command line option kapaow-optimize-spread command line option --color-by kapaow-plot-periodic-table command line option --debug kapaow command line option --emax kapaow-plot-compare-projectability command line option kapaow-plot-fat-bands command line option --emin kapaow-plot-compare-projectability command line option kapaow-plot-fat-bands command line option --energy-shift-threshold kapaow-animate command line option --frames-per-segment kapaow-animate command line option --json kapaow-optimize-rc command line option kapaow-optimize-spread command line option --log kapaow command line option --loglog kapaow-optimize-spread command line option kapaow-plot-spread-optimization command line option --logy kapaow-optimize-spread command line option kapaow-plot-spread-optimization command line option --max-r-mid kapaow-animate command line option --max-rank kapaow-emit-ranks command line option --max-width kapaow-animate command line option --min-r-mid kapaow-animate command line option --min-width kapaow-animate command line option --num-bands kapaow-plot-compare-gauge-matrices command line option kapaow-plot-compare-projectability command line option kapaow-plot-fat-bands command line option --output kapaow-animate command line option kapaow-benchmark command line option kapaow-confine command line option kapaow-convert command line option kapaow-optimize-spread command line option kapaow-plot-compare-projectability command line option kapaow-plot-fat-bands command line option kapaow-plot-optimize-trajectory command line option kapaow-plot-paos command line option kapaow-plot-periodic-table command line option kapaow-plot-projectability-optimization command line option kapaow-plot-spread-optimization command line option kapaow-plot-unshifted-vs-rc command line option

--output-dir kapaow-emit-ranks command line option --rc kapaow-confine command line option kapaow-emit-ranks command line option kapaow-optimize-spread command line option --rc-max kapaow-optimize-rc command line option --rc-min kapaow-optimize-rc command line option --rc-search-json kapaow-emit-ranks command line option --ri-factor kapaow-confine command line option kapaow-emit-ranks command line option kapaow-optimize-rc command line option kapaow-optimize-spread command line option --select kapaow-convert command line option --symmetrize kapaow-benchmark command line option kapaow-plot-fat-bands command line option --threshold kapaow-optimize-rc command line option kapaow-plot-periodic-table command line option kapaow-plot-unshifted-vs-rc command line option --tol kapaow-optimize-rc command line option --version kapaow command line option --working-dir kapaow-plot-compare-gauge-matrices command line option kapaow-plot-compare-projectability command line option kapaow-plot-fat-bands command line option -l kapaow command line option -o kapaow-animate command line option kapaow-benchmark command line option kapaow-confine command line option kapaow-convert command line option kapaow-emit-ranks command line option kapaow-optimize-spread command line option kapaow-plot-compare-projectability command line option kapaow-plot-fat-bands command line option kapaow-plot-optimize-trajectory command line option kapaow-plot-paos command line option kapaow-plot-periodic-table command line option kapaow-plot-projectability-optimization command line option kapaow-plot-spread-optimization command line option kapaow-plot-unshifted-vs-rc command line option

A

angular_momentum (BasisExtensionType property)

AngularMomentum (class in kapaow.basis) AtomicBasis (class in kapaow.basis)

B

BasisExtension (class in kapaow.extend) BasisExtensionType (class in kapaow.extend)

BasisExtensionViaAddition (class in kapaow.extend) BasisExtensionViaChannel (class in kapaow.extend) BasisExtensionViaPolarization (class in kapaow.extend)

C

coerce_keys() (PseudoatomicBasis class method) coerce_l() (Subshell class method) compute_pareto_front() (in module kapaow.pareto) compute_spread() (in module kapaow.solve) CONFIG kapaow-benchmark command line option

CONFIG_FILE kapaow-plot-compare-gauge-matrices command line option kapaow-plot-compare-projectability command line option kapaow-plot-fat-bands command line option

D

DAT kapaow-plot-paos command line option DIRECTORY kapaow-plot-periodic-table command line option

dump_pareto_json() (in module kapaow.pareto) dump_rc_search_json() (in module kapaow.rc_search)

E

ensure_all_channels_present() (PseudoatomicBasis class method) extend() (AtomicBasis method) (BasisExtension method) (BasisExtensionViaAddition method) (BasisExtensionViaChannel method) (BasisExtensionViaPolarization method) (PseudoatomicBasis method)

extend_atomic() (BasisExtensionViaAddition method) extract_pareto_front() (in module kapaow.pareto)

F

find_kink_triplets() (in module kapaow.pareto)

find_smallest_rc() (in module kapaow.rc_search) from_upf() (AtomicBasis class method)

G

get_outermost_wavefunction() (in module kapaow.solve)

GRID_DIRECTORY kapaow-plot-unshifted-vs-rc command line option

I

INPUT_FILE kapaow-convert command line option

J

JSON_FILE kapaow-plot-spread-optimization command line option

K

kapaow command line option --debug --log --version -l kapaow-animate command line option --add --energy-shift-threshold --frames-per-segment --max-r-mid --max-width --min-r-mid --min-width --output -o UPF kapaow-benchmark command line option --output --symmetrize -o CONFIG kapaow-confine command line option --add --output --rc --ri-factor -o UPF kapaow-convert command line option --output --select -o INPUT_FILE kapaow-emit-ranks command line option --max-rank --output-dir --rc --rc-search-json --ri-factor -o UPF kapaow-optimize-projectability command line option --add UPF kapaow-optimize-rc command line option --add --json --rc-max --rc-min --ri-factor --threshold --tol UPF kapaow-optimize-spread command line option --add --json --loglog --logy --output --rc --ri-factor -o UPF

kapaow-plot-compare-gauge-matrices command line option --num-bands --working-dir CONFIG_FILE kapaow-plot-compare-projectability command line option --emax --emin --num-bands --output --working-dir -o CONFIG_FILE kapaow-plot-fat-bands command line option --emax --emin --num-bands --output --symmetrize --working-dir -o CONFIG_FILE kapaow-plot-optimize-trajectory command line option --output -o PK kapaow-plot-paos command line option --output -o DAT kapaow-plot-periodic-table command line option --color-by --output --threshold -o DIRECTORY kapaow-plot-projectability-optimization command line option --output -o LOG_FILE kapaow-plot-spread-optimization command line option --loglog --logy --output -o JSON_FILE kapaow-plot-unshifted-vs-rc command line option --output --threshold -o GRID_DIRECTORY kapaow.basis module kapaow.extend module kapaow.pareto module kapaow.rc_search module kapaow.solve module

L

l_max (AtomicBasis property) (PseudoatomicBasis property)

l_values (PseudoatomicBasis property) LOG_FILE kapaow-plot-projectability-optimization command line option

M

model_config (AtomicBasis attribute) (BasisExtension attribute) (BasisExtensionViaAddition attribute) (BasisExtensionViaChannel attribute) (BasisExtensionViaPolarization attribute) (OrbitalEnergy attribute) (PseudoatomicBasis attribute) (PseudoAtomicInput attribute) (PseudoAtomicResult attribute) (Subshell attribute)

module kapaow.basis kapaow.extend kapaow.pareto kapaow.rc_search kapaow.solve

N

n_max (AtomicBasis property) (PseudoatomicBasis property)

O

OrbitalEnergy (class in kapaow.solve)

P

parse_extension() (in module kapaow.extend) PK kapaow-plot-optimize-trajectory command line option

plot_pareto() (in module kapaow.pareto) PseudoatomicBasis (class in kapaow.basis) PseudoAtomicInput (class in kapaow.solve) PseudoAtomicResult (class in kapaow.solve)

R

read_femdvr_eigenvalues() (in module kapaow.solve)

S

solve_and_export() (in module kapaow.solve)

solve_pseudoatomic_problem() (in module kapaow.solve) Subshell (class in kapaow.basis)

T

to_pseudoatomic_basis() (AtomicBasis method)

total_number_of_orbitals (PseudoatomicBasis property)

U

UPF kapaow-animate command line option kapaow-confine command line option kapaow-emit-ranks command line option kapaow-optimize-projectability command line option kapaow-optimize-rc command line option kapaow-optimize-spread command line option

V

validate_n_l() (Subshell method)