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PyBigDFT 0.1 documentation
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A
add_empty_SCF_orbitals() (in module BigDFT.InputActions)
append() (BigDFT.DoS.DoS method)
(BigDFT.Fragments.Fragment method)
(BigDFT.Fragments.System method)
(BigDFT.Fragments.XYZfile method)
append_from_bandarray() (BigDFT.DoS.DoS method)
append_from_dict() (BigDFT.DoS.DoS method)
append_run() (BigDFT.Datasets.Dataset method)
apply_electric_field() (in module BigDFT.InputActions)
apply_R() (in module BigDFT.wahba)
apply_Rt() (in module BigDFT.wahba)
apply_t() (in module BigDFT.wahba)
astruct_to_cell() (in module BigDFT.BZ)
AU_to_A (in module BigDFT.Fragments)
B
BandArray (class in BigDFT.BZ)
Benchmark (class in BigDFT.scripts.DeltaTest)
BigDFT (module)
BigDFT.BZ (module)
BigDFT.Calculators (module)
BigDFT.Datasets (module)
BigDFT.DoS (module)
BigDFT.Fragments (module)
BigDFT.InputActions (module)
BigDFT.Inputfiles (module)
BigDFT.Logfiles (module)
BigDFT.scripts (module)
BigDFT.scripts.DeltaTest (module)
BigDFT.wahba (module)
BrillouinZone (class in BigDFT.BZ)
build_transformations() (in module BigDFT.Fragments)
BZPath (class in BigDFT.BZ)
C
calculate_dipole() (in module BigDFT.InputActions)
calculate_tddft_coupling_matrix() (in module BigDFT.InputActions)
calculators (BigDFT.Datasets.Dataset attribute)
center_of_charge() (BigDFT.Fragments.Fragment method)
central_fragment() (BigDFT.Fragments.System method)
centroid() (BigDFT.Fragments.Fragment method)
(BigDFT.Fragments.System method)
change_data_directory() (in module BigDFT.InputActions)
charge() (in module BigDFT.InputActions)
charge_and_polarize() (in module BigDFT.InputActions)
close_xyz() (in module BigDFT.Fragments)
combine_datasets() (in module BigDFT.Datasets)
connect_run_data() (in module BigDFT.InputActions)
conversion_factor() (BigDFT.DoS.DoS method)
CreateFragDict() (in module BigDFT.Fragments)
CreateFragList() (in module BigDFT.Fragments)
curve() (BigDFT.DoS.DiracSuperposition method)
(BigDFT.DoS.DoS method)
D
d0() (BigDFT.Fragments.Fragment method)
d1() (BigDFT.Fragments.Fragment method)
Dataset (class in BigDFT.Datasets)
Debye_to_AU (in module BigDFT.Fragments)
decompose() (BigDFT.Fragments.System method)
dict() (BigDFT.Fragments.Fragment method)
(BigDFT.Fragments.System method)
DiracSuperposition (class in BigDFT.DoS)
distance() (in module BigDFT.Fragments)
DoS (class in BigDFT.DoS)
dot() (BigDFT.Fragments.RotoTranslation method)
dump() (BigDFT.DoS.DoS method)
(BigDFT.Fragments.XYZfile method)
dump_xyz() (in module BigDFT.Fragments)
dump_xyz_positions() (in module BigDFT.Fragments)
E
element() (BigDFT.Fragments.Fragment method)
elements_from_cif() (in module BigDFT.scripts.DeltaTest)
ellipsoid() (BigDFT.Fragments.Fragment method)
extract_virtual_states() (in module BigDFT.InputActions)
F
fermi_level() (BigDFT.DoS.DoS method)
fetch_results() (BigDFT.Datasets.Dataset method)
fill_from_mp_dict() (BigDFT.Fragments.System method)
fill_from_posinp_dict() (BigDFT.Fragments.System method)
fill_from_xyz() (BigDFT.Fragments.System method)
find_iterations() (in module BigDFT.Logfiles)
find_reference_fragment() (in module BigDFT.Fragments)
floatify() (in module BigDFT.Logfiles)
frag_average() (in module BigDFT.Fragments)
fragdict() (BigDFT.Fragments.System method)
Fragment (class in BigDFT.Fragments)
fragment_transformation() (BigDFT.Fragments.System method)
G
geopt_plot() (BigDFT.Logfiles.Logfile method)
get_brillouin_zone() (BigDFT.Logfiles.Logfile method)
get_dos() (BigDFT.Logfiles.Logfile method)
get_ev() (BigDFT.DoS.DoS method)
(in module BigDFT.BZ)
get_global_option() (BigDFT.Calculators.Runner method)
get_logs() (in module BigDFT.Logfiles)
get_posinp() (BigDFT.Fragments.Fragment method)
GetFragTuple() (in module BigDFT.Fragments)
GetSymbol() (in module BigDFT.Fragments)
GIBinding (class in BigDFT.Calculators)
global_options() (BigDFT.Calculators.Runner method)
grid() (BigDFT.Fragments.Lattice method)
I
ids (BigDFT.Datasets.Dataset attribute)
InputActions (in module BigDFT)
Inputfile (class in BigDFT.Inputfiles)
invert() (BigDFT.Fragments.RotoTranslation method)
L
label (BigDFT.Logfiles.Logfile attribute)
Lattice (class in BigDFT.Fragments)
line_up() (BigDFT.Fragments.Fragment method)
Logfile (class in BigDFT.Logfiles)
M
MergeFragmentsTogether() (in module BigDFT.Fragments)
N
names (BigDFT.Datasets.Dataset attribute)
O
open_xyz() (in module BigDFT.Fragments)
optimize_geometry() (in module BigDFT.InputActions)
os (BigDFT.Calculators.SystemCalculator attribute)
P
peak() (BigDFT.DoS.DiracSuperposition method)
peaks() (BigDFT.DoS.DiracSuperposition method)
plot() (BigDFT.BZ.BrillouinZone method)
(BigDFT.DoS.DoS method)
plot_wfn_convergence() (in module BigDFT.Logfiles)
pop() (BigDFT.Fragments.System method)
pop_global_option() (BigDFT.Calculators.Runner method)
post_processing() (BigDFT.Calculators.Runner method)
(BigDFT.Calculators.SystemCalculator method)
(BigDFT.Datasets.Dataset method)
pre_processing() (BigDFT.Calculators.Runner method)
(BigDFT.Calculators.SystemCalculator method)
prepare_fragment_inputs() (in module BigDFT.Fragments)
process_element() (in module BigDFT.scripts.DeltaTest)
process_run() (BigDFT.Calculators.Runner method)
(BigDFT.Calculators.SystemCalculator method)
(BigDFT.Datasets.Dataset method)
Q
Q() (BigDFT.Fragments.Fragment method)
(BigDFT.Fragments.System method)
q0() (BigDFT.Fragments.Fragment method)
q1() (BigDFT.Fragments.Fragment method)
R
read_orbitals_from_disk() (in module BigDFT.InputActions)
recompose() (BigDFT.Fragments.System method)
reference_log (BigDFT.Logfiles.Logfile attribute)
remove() (in module BigDFT.InputActions)
results (BigDFT.Datasets.Dataset attribute)
rigid_transform_3D() (in module BigDFT.wahba)
Rotation (class in BigDFT.Fragments)
rotot_collection() (in module BigDFT.Fragments)
RotoTranslation (class in BigDFT.Fragments)
run() (BigDFT.Calculators.GIBinding method)
(BigDFT.Calculators.Runner method)
(BigDFT.scripts.DeltaTest.Benchmark method)
Runner (class in BigDFT.Calculators)
runs (BigDFT.Datasets.Dataset attribute)
rxyz() (BigDFT.Fragments.Fragment method)
S
set() (BigDFT.Calculators.GIBinding method)
set_atomic_positions() (in module BigDFT.InputActions)
set_electronic_temperature() (in module BigDFT.InputActions)
set_fragment_multipoles() (BigDFT.Fragments.Fragment method)
set_hgrid() (in module BigDFT.InputActions)
set_id() (BigDFT.Fragments.Fragment method)
set_inputfile() (in module BigDFT.scripts.DeltaTest)
set_kpoints() (in module BigDFT.scripts.DeltaTest)
set_kpt() (BigDFT.BZ.BandArray method)
set_linear_scaling() (in module BigDFT.InputActions)
set_mesh_sizes() (in module BigDFT.InputActions)
set_postprocessing_function() (BigDFT.Datasets.Dataset method)
set_purity_indicator() (BigDFT.Fragments.Fragment method)
set_random_inputguess() (in module BigDFT.InputActions)
set_restart() (in module BigDFT.scripts.DeltaTest)
set_rmult() (in module BigDFT.InputActions)
set_SCF_method() (in module BigDFT.InputActions)
set_spin() (in module BigDFT.scripts.DeltaTest)
set_strain() (in module BigDFT.scripts.DeltaTest)
set_symmetry() (in module BigDFT.InputActions)
set_xc() (in module BigDFT.InputActions)
SetFragId() (in module BigDFT.Fragments)
shutil (BigDFT.Calculators.SystemCalculator attribute)
spin_polarize() (in module BigDFT.InputActions)
srcdir (BigDFT.Logfiles.Logfile attribute)
System (class in BigDFT.Fragments)
SystemCalculator (class in BigDFT.Calculators)
T
transform() (BigDFT.Fragments.Fragment method)
Translation (class in BigDFT.Fragments)
U
update() (BigDFT.Calculators.GIBinding method)
(BigDFT.DoS.DoS method)
update_global_options() (BigDFT.Calculators.Runner method)
use_gpu_acceleration() (in module BigDFT.InputActions)
W
wahba_fragment() (in module BigDFT.Fragments)
wfn_plot() (BigDFT.Logfiles.Logfile method)
write_cubefiles_around_fermi_level() (in module BigDFT.InputActions)
write_density_on_disk() (in module BigDFT.InputActions)
write_fragfile() (BigDFT.Fragments.System method)
write_orbitals_on_disk() (in module BigDFT.InputActions)
write_support_function_matrices() (in module BigDFT.InputActions)
write_support_functions_on_disk() (in module BigDFT.InputActions)
X
xyz() (BigDFT.Fragments.Fragment method)
(BigDFT.Fragments.System method)
xyz_bc_spec() (in module BigDFT.Fragments)
xyz_from_elements() (in module BigDFT.scripts.DeltaTest)
XYZfile (class in BigDFT.Fragments)
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