aiida-kkr
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Modules provided with aiida-kkr (API reference)
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A
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C
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D
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E
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F
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G
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H
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I
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K
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M
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N
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P
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R
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S
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T
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U
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V
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W
_
__init__() (aiida_kkr.parsers.kkr.KkrParser method)
(aiida_kkr.parsers.kkrimp.KkrimpParser method)
(aiida_kkr.parsers.kkrimporter.KkrImporterParser method)
(aiida_kkr.parsers.voro.VoronoiParser method)
,
[1]
(aiida_kkr.tools.plot_kkr.plot_kkr method)
__weakref__ (aiida_kkr.tools.plot_kkr.plot_kkr attribute)
(aiida_kkr.tools.tools_kkrimp.modify_potential attribute)
_change_atominfo() (aiida_kkr.calculations.kkrimp.KkrimpCalculation method)
_check_and_extract_input_nodes() (aiida_kkr.calculations.kkrimp.KkrimpCalculation method)
_check_key_setting_consistency() (aiida_kkr.calculations.kkrimp.KkrimpCalculation method)
_check_tk_gui() (in module aiida_kkr.tools.plot_kkr)
_check_valid_parent() (aiida_kkr.calculations.voro.VoronoiCalculation method)
_extract_and_write_config() (aiida_kkr.calculations.kkrimp.KkrimpCalculation method)
_get_and_verify_hostfiles() (aiida_kkr.calculations.kkrimp.KkrimpCalculation method)
_get_new_noco_angles() (aiida_kkr.workflows.kkr_scf.kkr_scf_wc method)
_get_parent() (aiida_kkr.calculations.voro.VoronoiCalculation class method)
_get_pot_and_shape() (aiida_kkr.calculations.kkrimp.KkrimpCalculation method)
_get_remote() (aiida_kkr.calculations.voro.VoronoiCalculation class method)
_get_struc() (aiida_kkr.calculations.voro.VoronoiCalculation class method)
_has_ase_notebook() (in module aiida_kkr.tools.plot_kkr)
_has_struc() (aiida_kkr.calculations.voro.VoronoiCalculation class method)
_in_notebook() (in module aiida_kkr.tools.plot_kkr)
_init_internal_params() (aiida_kkr.calculations.kkrimporter.KkrImporterCalculation method)
_is_KkrCalc() (aiida_kkr.calculations.voro.VoronoiCalculation method)
_kick_out_corestates_kkrhost() (aiida_kkr.calculations.kkr.KkrCalculation method)
_prepare_qdos_calc() (aiida_kkr.calculations.kkr.KkrCalculation method)
_set_ef_value_potential() (aiida_kkr.calculations.kkr.KkrCalculation method)
_set_parent_remotedata() (aiida_kkr.calculations.kkr.KkrCalculation method)
_update_params() (in module aiida_kkr.calculations.kkr)
_use_decimation() (aiida_kkr.calculations.kkr.KkrCalculation method)
_use_initial_noco_angles() (aiida_kkr.calculations.kkr.KkrCalculation method)
A
adapt_retrieve_tmatnew() (aiida_kkr.calculations.kkrimp.KkrimpCalculation method)
add_jij_files() (aiida_kkr.calculations.kkrimp.KkrimpCalculation method)
add_lmdos_files_to_retrieve() (aiida_kkr.calculations.kkrimp.KkrimpCalculation method)
aiida_kkr.calculations.kkr (module)
aiida_kkr.calculations.kkrimp (module)
aiida_kkr.calculations.kkrimporter (module)
aiida_kkr.calculations.voro (module)
aiida_kkr.parsers.kkr (module)
aiida_kkr.parsers.kkrimp (module)
aiida_kkr.parsers.kkrimporter (module)
aiida_kkr.parsers.voro (module)
,
[1]
aiida_kkr.tools.common_workfunctions (module)
aiida_kkr.tools.plot_kkr (module)
aiida_kkr.tools.tools_kkrimp (module)
aiida_kkr.workflows.bs (module)
aiida_kkr.workflows.dos (module)
aiida_kkr.workflows.eos (module)
aiida_kkr.workflows.gf_writeout (module)
aiida_kkr.workflows.kkr_imp (module)
aiida_kkr.workflows.kkr_imp_sub (module)
aiida_kkr.workflows.kkr_scf (module)
aiida_kkr.workflows.voro_start (module)
C
check_2Dinput_consistency() (in module aiida_kkr.tools.common_workfunctions)
check_dos() (aiida_kkr.workflows.kkr_scf.kkr_scf_wc method)
(aiida_kkr.workflows.voro_start.kkr_startpot_wc method)
check_input_params() (aiida_kkr.workflows.kkr_scf.kkr_scf_wc method)
check_voro_out() (aiida_kkr.workflows.eos.kkr_eos_wc method)
check_voronoi() (aiida_kkr.workflows.kkr_scf.kkr_scf_wc method)
(aiida_kkr.workflows.voro_start.kkr_startpot_wc method)
classify_and_plot_node() (aiida_kkr.tools.plot_kkr.plot_kkr method)
clean_raw_input() (in module aiida_kkr.workflows.kkr_imp_sub)
clean_sfd() (in module aiida_kkr.workflows.kkr_imp_sub)
cleanup_outfiles() (aiida_kkr.parsers.kkrimp.KkrimpParser method)
collect_data_and_fit() (aiida_kkr.workflows.eos.kkr_eos_wc method)
condition() (aiida_kkr.workflows.kkr_imp_sub.kkr_imp_sub_wc method)
(aiida_kkr.workflows.kkr_scf.kkr_scf_wc method)
construct_startpot() (aiida_kkr.workflows.kkr_imp.kkr_imp_wc method)
convergence_on_track() (aiida_kkr.workflows.kkr_imp_sub.kkr_imp_sub_wc method)
(aiida_kkr.workflows.kkr_scf.kkr_scf_wc method)
create_or_update_ldaupot() (aiida_kkr.calculations.kkrimp.KkrimpCalculation method)
create_scf_result_node() (in module aiida_kkr.workflows.kkr_scf)
create_scoef_array() (in module aiida_kkr.tools.tools_kkrimp)
D
define() (aiida_kkr.calculations.kkr.KkrCalculation class method)
(aiida_kkr.calculations.kkrimp.KkrimpCalculation class method)
(aiida_kkr.calculations.voro.VoronoiCalculation class method)
(aiida_kkr.workflows.bs.kkr_bs_wc class method)
(aiida_kkr.workflows.dos.kkr_dos_wc class method)
(aiida_kkr.workflows.eos.kkr_eos_wc class method)
(aiida_kkr.workflows.gf_writeout.kkr_flex_wc class method)
(aiida_kkr.workflows.kkr_imp.kkr_imp_wc class method)
(aiida_kkr.workflows.kkr_imp_sub.kkr_imp_sub_wc class method)
(aiida_kkr.workflows.kkr_scf.kkr_scf_wc class method)
(aiida_kkr.workflows.voro_start.kkr_startpot_wc class method)
do_iteration_check() (aiida_kkr.workflows.voro_start.kkr_startpot_wc method)
dosplot() (aiida_kkr.tools.plot_kkr.plot_kkr method)
E
error_handler() (aiida_kkr.workflows.kkr_imp_sub.kkr_imp_sub_wc method)
(aiida_kkr.workflows.voro_start.kkr_startpot_wc method)
extract_imp_pot_sfd() (in module aiida_kkr.workflows.kkr_imp_sub)
extract_noco_angles() (in module aiida_kkr.workflows.kkr_scf)
extract_potname_from_remote() (in module aiida_kkr.tools.common_workfunctions)
F
final_cleanup() (aiida_kkr.parsers.kkrimp.KkrimpParser method)
(aiida_kkr.workflows.kkr_imp.kkr_imp_wc method)
find_cluster_radius() (in module aiida_kkr.tools.common_workfunctions)
find_cluster_radius_alat() (aiida_kkr.workflows.voro_start.kkr_startpot_wc method)
find_neighbors() (in module aiida_kkr.tools.tools_kkrimp)
find_parent_structure() (aiida_kkr.calculations.voro.VoronoiCalculation class method)
G
generate_inputcard_from_structure() (in module aiida_kkr.tools.common_workfunctions)
get_BS() (aiida_kkr.workflows.bs.kkr_bs_wc method)
get_distance() (in module aiida_kkr.tools.tools_kkrimp)
get_dos() (aiida_kkr.workflows.dos.kkr_dos_wc method)
(aiida_kkr.workflows.kkr_scf.kkr_scf_wc method)
(aiida_kkr.workflows.voro_start.kkr_startpot_wc method)
get_ef_from_parent() (aiida_kkr.workflows.kkr_imp.kkr_imp_wc method)
get_flex() (aiida_kkr.workflows.gf_writeout.kkr_flex_wc method)
get_inputs_common() (in module aiida_kkr.tools.common_workfunctions)
get_inputs_kkr() (in module aiida_kkr.tools.common_workfunctions)
get_inputs_kkrimp() (in module aiida_kkr.tools.common_workfunctions)
get_inputs_kkrimporter() (in module aiida_kkr.tools.common_workfunctions)
get_inputs_voronoi() (in module aiida_kkr.tools.common_workfunctions)
get_ldaupot_from_retrieved() (aiida_kkr.calculations.kkrimp.KkrimpCalculation class method)
get_ldaupot_text() (in module aiida_kkr.calculations.kkrimp)
get_node() (aiida_kkr.tools.plot_kkr.plot_kkr method)
get_old_ldaupot() (aiida_kkr.calculations.kkrimp.KkrimpCalculation method)
get_parent_paranode() (in module aiida_kkr.tools.common_workfunctions)
get_primitive_structure() (in module aiida_kkr.workflows.eos)
get_remote_symlink() (aiida_kkr.calculations.kkrimp.KkrimpCalculation method)
get_rms_kkrcalc() (aiida_kkr.tools.plot_kkr.plot_kkr method)
get_run_test_opts() (aiida_kkr.calculations.kkrimp.KkrimpCalculation method)
get_site_symbols() (in module aiida_kkr.workflows.kkr_scf)
get_structure_data() (in module aiida_kkr.tools.tools_kkrimp)
get_wf_defaults() (aiida_kkr.workflows.bs.kkr_bs_wc class method)
(aiida_kkr.workflows.dos.kkr_dos_wc class method)
(aiida_kkr.workflows.eos.kkr_eos_wc class method)
(aiida_kkr.workflows.gf_writeout.kkr_flex_wc class method)
(aiida_kkr.workflows.kkr_imp.kkr_imp_wc class method)
(aiida_kkr.workflows.kkr_imp_sub.kkr_imp_sub_wc class method)
(aiida_kkr.workflows.kkr_scf.kkr_scf_wc class method)
(aiida_kkr.workflows.voro_start.kkr_startpot_wc class method)
group_nodes() (aiida_kkr.tools.plot_kkr.plot_kkr method)
H
has_starting_potential_input() (aiida_kkr.workflows.kkr_imp.kkr_imp_wc method)
I
init_ldau() (aiida_kkr.calculations.kkrimp.KkrimpCalculation method)
inspect_kkr() (aiida_kkr.workflows.kkr_scf.kkr_scf_wc method)
inspect_kkrimp() (aiida_kkr.workflows.kkr_imp_sub.kkr_imp_sub_wc method)
K
kick_out_corestates() (in module aiida_kkr.tools.common_workfunctions)
kick_out_corestates_wf() (in module aiida_kkr.tools.common_workfunctions)
kkr_bs_wc (class in aiida_kkr.workflows.bs)
kkr_dos_wc (class in aiida_kkr.workflows.dos)
kkr_eos_wc (class in aiida_kkr.workflows.eos)
kkr_flex_wc (class in aiida_kkr.workflows.gf_writeout)
kkr_imp_sub_wc (class in aiida_kkr.workflows.kkr_imp_sub)
kkr_imp_wc (class in aiida_kkr.workflows.kkr_imp)
kkr_scf_wc (class in aiida_kkr.workflows.kkr_scf)
kkr_startpot_wc (class in aiida_kkr.workflows.voro_start)
KkrCalculation (class in aiida_kkr.calculations.kkr)
KkrimpCalculation (class in aiida_kkr.calculations.kkrimp)
KkrImporterCalculation (class in aiida_kkr.calculations.kkrimporter)
KkrImporterParser (class in aiida_kkr.parsers.kkrimporter)
KkrimpParser (class in aiida_kkr.parsers.kkrimp)
KkrParser (class in aiida_kkr.parsers.kkr)
M
make_kkrimp_rmsplot() (aiida_kkr.tools.plot_kkr.plot_kkr method)
make_scoef() (in module aiida_kkr.tools.tools_kkrimp)
modify_potential (class in aiida_kkr.tools.tools_kkrimp)
move_kkrflex_files() (aiida_kkr.workflows.gf_writeout.kkr_flex_wc method)
N
neworder_potential() (aiida_kkr.tools.tools_kkrimp.modify_potential method)
neworder_potential_wf() (in module aiida_kkr.tools.common_workfunctions)
P
parse() (aiida_kkr.parsers.kkr.KkrParser method)
(aiida_kkr.parsers.kkrimp.KkrimpParser method)
(aiida_kkr.parsers.voro.VoronoiParser method)
,
[1]
parse_BS_data() (in module aiida_kkr.workflows.bs)
parse_dosfiles() (in module aiida_kkr.workflows.dos)
plot_group() (aiida_kkr.tools.plot_kkr.plot_kkr method)
plot_imp_cluster() (in module aiida_kkr.tools.plot_kkr)
plot_kkr (class in aiida_kkr.tools.plot_kkr)
plot_kkr_calc() (aiida_kkr.tools.plot_kkr.plot_kkr method)
plot_kkr_dos() (aiida_kkr.tools.plot_kkr.plot_kkr method)
plot_kkr_eos() (aiida_kkr.tools.plot_kkr.plot_kkr method)
plot_kkr_scf() (aiida_kkr.tools.plot_kkr.plot_kkr method)
plot_kkr_single_node() (aiida_kkr.tools.plot_kkr.plot_kkr method)
plot_kkr_startpot() (aiida_kkr.tools.plot_kkr.plot_kkr method)
plot_kkrimp_calc() (aiida_kkr.tools.plot_kkr.plot_kkr method)
plot_kkrimp_dos_wc() (aiida_kkr.tools.plot_kkr.plot_kkr method)
plot_kkrimp_sub_wc() (aiida_kkr.tools.plot_kkr.plot_kkr method)
plot_kkrimp_wc() (aiida_kkr.tools.plot_kkr.plot_kkr method)
plot_struc() (aiida_kkr.tools.plot_kkr.plot_kkr method)
plot_voro_calc() (aiida_kkr.tools.plot_kkr.plot_kkr method)
prepare_for_submission() (aiida_kkr.calculations.kkr.KkrCalculation method)
(aiida_kkr.calculations.kkrimp.KkrimpCalculation method)
(aiida_kkr.calculations.voro.VoronoiCalculation method)
prepare_strucs() (aiida_kkr.workflows.eos.kkr_eos_wc method)
print_clean_inouts() (aiida_kkr.tools.plot_kkr.plot_kkr method)
R
remove_out_pot_impcalcs() (in module aiida_kkr.workflows.kkr_imp_sub)
remove_unnecessary_files() (aiida_kkr.parsers.kkr.KkrParser method)
(aiida_kkr.parsers.kkrimp.KkrimpParser method)
rescale() (in module aiida_kkr.workflows.eos)
rescale_no_wf() (in module aiida_kkr.workflows.eos)
return_results() (aiida_kkr.workflows.bs.kkr_bs_wc method)
(aiida_kkr.workflows.dos.kkr_dos_wc method)
(aiida_kkr.workflows.eos.kkr_eos_wc method)
(aiida_kkr.workflows.gf_writeout.kkr_flex_wc method)
(aiida_kkr.workflows.kkr_imp.kkr_imp_wc method)
(aiida_kkr.workflows.kkr_imp_sub.kkr_imp_sub_wc method)
(aiida_kkr.workflows.kkr_scf.kkr_scf_wc method)
(aiida_kkr.workflows.voro_start.kkr_startpot_wc method)
rmsplot() (aiida_kkr.tools.plot_kkr.plot_kkr method)
rotate_onto_z() (in module aiida_kkr.tools.tools_kkrimp)
run_gf_writeout() (aiida_kkr.workflows.kkr_imp.kkr_imp_wc method)
run_kkr() (aiida_kkr.workflows.kkr_scf.kkr_scf_wc method)
run_kkr_steps() (aiida_kkr.workflows.eos.kkr_eos_wc method)
run_kkrimp() (aiida_kkr.workflows.kkr_imp_sub.kkr_imp_sub_wc method)
run_kkrimp_scf() (aiida_kkr.workflows.kkr_imp.kkr_imp_wc method)
run_voroaux() (aiida_kkr.workflows.kkr_imp.kkr_imp_wc method)
run_voronoi() (aiida_kkr.workflows.kkr_scf.kkr_scf_wc method)
(aiida_kkr.workflows.voro_start.kkr_startpot_wc method)
run_vorostart() (aiida_kkr.workflows.eos.kkr_eos_wc method)
S
save_fig_to_file() (in module aiida_kkr.tools.plot_kkr)
select_reference() (in module aiida_kkr.tools.tools_kkrimp)
set_energy_params() (in module aiida_kkr.workflows.bs)
set_params_BS() (aiida_kkr.workflows.bs.kkr_bs_wc method)
set_params_dos() (aiida_kkr.workflows.dos.kkr_dos_wc method)
set_params_flex() (aiida_kkr.workflows.gf_writeout.kkr_flex_wc method)
shapefun_from_scoef() (aiida_kkr.tools.tools_kkrimp.modify_potential method)
start() (aiida_kkr.workflows.bs.kkr_bs_wc method)
(aiida_kkr.workflows.dos.kkr_dos_wc method)
(aiida_kkr.workflows.eos.kkr_eos_wc method)
(aiida_kkr.workflows.gf_writeout.kkr_flex_wc method)
(aiida_kkr.workflows.kkr_imp.kkr_imp_wc method)
(aiida_kkr.workflows.kkr_imp_sub.kkr_imp_sub_wc method)
(aiida_kkr.workflows.kkr_scf.kkr_scf_wc method)
(aiida_kkr.workflows.voro_start.kkr_startpot_wc method)
strucplot_ase_notebook() (in module aiida_kkr.tools.plot_kkr)
structure_from_params() (in module aiida_kkr.tools.common_workfunctions)
T
test_and_get_codenode() (in module aiida_kkr.tools.common_workfunctions)
U
update_kkr_params() (aiida_kkr.workflows.kkr_scf.kkr_scf_wc method)
update_kkrimp_params() (aiida_kkr.workflows.kkr_imp_sub.kkr_imp_sub_wc method)
update_params() (in module aiida_kkr.tools.common_workfunctions)
update_params_wf() (in module aiida_kkr.tools.common_workfunctions)
update_voro_input() (in module aiida_kkr.workflows.voro_start)
V
validate_input() (aiida_kkr.workflows.bs.kkr_bs_wc method)
(aiida_kkr.workflows.dos.kkr_dos_wc method)
(aiida_kkr.workflows.gf_writeout.kkr_flex_wc method)
(aiida_kkr.workflows.kkr_imp.kkr_imp_wc method)
(aiida_kkr.workflows.kkr_imp_sub.kkr_imp_sub_wc method)
(aiida_kkr.workflows.kkr_scf.kkr_scf_wc method)
vca_check() (in module aiida_kkr.tools.common_workfunctions)
VoronoiCalculation (class in aiida_kkr.calculations.voro)
VoronoiParser (class in aiida_kkr.parsers.voro)
,
[1]
W
write_scoef() (in module aiida_kkr.tools.tools_kkrimp)
write_scoef_full_imp_cls() (in module aiida_kkr.tools.tools_kkrimp)
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