Index
_
|
A
|
B
|
C
|
D
|
E
|
F
|
G
|
H
|
I
|
K
|
L
|
M
|
N
|
O
|
P
|
Q
|
R
|
S
|
T
|
U
|
V
|
W
|
X
_
__dict__ (iDEA.input.Input attribute)
(iDEA.input.InputSection attribute)
(iDEA.input.SpaceGrid attribute)
(iDEA.minimize.CGMinimizer attribute)
(iDEA.minimize.DiagMinimizer attribute)
(iDEA.mix.PulayMixer attribute)
(iDEA.precondition.KerkerPreconditioner attribute)
(iDEA.precondition.RPAPreconditioner attribute)
(iDEA.precondition.StubPreconditioner attribute)
(iDEA.results.Results attribute)
__init__() (iDEA.input.Input method)
(iDEA.input.SpaceGrid method)
(iDEA.minimize.CGMinimizer method)
(iDEA.minimize.DiagMinimizer method)
(iDEA.mix.PulayMixer method)
(iDEA.precondition.KerkerPreconditioner method)
(iDEA.precondition.RPAPreconditioner method)
(iDEA.precondition.StubPreconditioner method)
(iDEA.results.Results method)
__module__ (iDEA.input.Input attribute)
(iDEA.input.InputSection attribute)
(iDEA.input.SpaceGrid attribute)
(iDEA.input.SystemSection attribute)
(iDEA.minimize.CGMinimizer attribute)
(iDEA.minimize.DiagMinimizer attribute)
(iDEA.mix.PulayMixer attribute)
(iDEA.precondition.KerkerPreconditioner attribute)
(iDEA.precondition.RPAPreconditioner attribute)
(iDEA.precondition.StubPreconditioner attribute)
(iDEA.results.Results attribute)
(iDEA.test_EXT1.TestAtom attribute)
(iDEA.test_EXT1.TestHarmonicOscillator attribute)
(iDEA.test_EXT2.TestDoubleWell attribute)
(iDEA.test_EXT2.TestHarmonicOscillator attribute)
(iDEA.test_EXT3.TestDoubleWell attribute)
(iDEA.test_EXT3.TestHarmonicOscillator attribute)
(iDEA.test_HF.HFTestHarmonic attribute)
(iDEA.test_HYB.HYBTestHarmonic attribute)
(iDEA.test_LDA.LDATestHarmonic attribute)
(iDEA.test_NON.TestAtom attribute)
(iDEA.test_NON.TestHarmonicOscillator attribute)
(iDEA.test_minimize.TestCG attribute)
(iDEA.test_minimize.TestCGLDA attribute)
(iDEA.test_mix.TestKerker attribute)
(iDEA.test_mix.TestPulay attribute)
(iDEA.test_mix.TestRPA attribute)
(iDEA.test_result.resultsTest attribute)
__str__() (iDEA.input.Input method)
(iDEA.input.InputSection method)
(iDEA.input.SpaceGrid method)
__weakref__ (iDEA.input.Input attribute)
(iDEA.input.InputSection attribute)
(iDEA.input.SpaceGrid attribute)
(iDEA.minimize.CGMinimizer attribute)
(iDEA.minimize.DiagMinimizer attribute)
(iDEA.mix.PulayMixer attribute)
(iDEA.precondition.KerkerPreconditioner attribute)
(iDEA.precondition.RPAPreconditioner attribute)
(iDEA.precondition.StubPreconditioner attribute)
(iDEA.results.Results attribute)
_not_saved (iDEA.results.Results attribute)
A
add() (iDEA.results.Results method)
add_pickled_data() (iDEA.results.Results method)
B
banded_to_full() (in module iDEA.LDA)
braket() (iDEA.minimize.CGMinimizer method)
C
calc_dict (iDEA.results.Results attribute)
calc_with_alpha() (in module iDEA.HYB)
calculate_current_density() (in module iDEA.EXT1)
(in module iDEA.EXT2)
(in module iDEA.EXT3)
(in module iDEA.HF)
(in module iDEA.LDA)
(in module iDEA.NON)
(in module iDEA.RE)
calculate_density() (in module iDEA.EXT2)
(in module iDEA.EXT3)
calculate_energy() (in module iDEA.EXT2)
(in module iDEA.EXT3)
calculate_ground_state() (in module iDEA.RE)
calculate_hartree_energy() (in module iDEA.RE)
calculate_hartree_potential() (in module iDEA.RE)
calculate_time_dependence() (in module iDEA.RE)
calculate_xc_energy() (in module iDEA.RE)
CGMinimizer (class in iDEA.minimize)
check() (iDEA.input.Input method)
chi() (iDEA.precondition.RPAPreconditioner method)
compute_coefficients() (iDEA.mix.PulayMixer method)
conjugate_directions() (iDEA.minimize.CGMinimizer method)
construct_A() (in module iDEA.EXT1)
(in module iDEA.NON)
(in module iDEA.RE)
construct_A_initial() (in module iDEA.RE)
construct_A_reduced() (in module iDEA.EXT2)
(in module iDEA.EXT3)
construct_antisymmetry_matrices() (in module iDEA.EXT2)
(in module iDEA.EXT3)
construct_damping() (in module iDEA.RE)
construct_K() (in module iDEA.EXT1)
(in module iDEA.NON)
(in module iDEA.RE)
construct_momentum() (in module iDEA.RE)
continuity_eqn() (in module iDEA.EXT_cython)
(in module iDEA.RE_cython)
crank_nicolson_step() (in module iDEA.HF)
(in module iDEA.LDA)
D
deltat (iDEA.input.SystemSection attribute)
deltax (iDEA.input.SystemSection attribute)
DiagMinimizer (class in iDEA.minimize)
draw() (in module iDEA.splash)
DXC() (in module iDEA.LDA)
E
electron_density() (in module iDEA.HF)
(in module iDEA.LDA)
exact_dirs() (iDEA.minimize.CGMinimizer method)
examples_cli() (in module iDEA.cli)
execute() (iDEA.input.Input method)
expansion_three() (in module iDEA.EXT_cython)
expansion_two() (in module iDEA.EXT_cython)
F
filter_noise() (in module iDEA.RE)
fock() (in module iDEA.HF)
fractional_run() (in module iDEA.HYB)
from_python_file() (iDEA.input.Input class method)
G
get_sha1() (in module iDEA.info)
grid_points (iDEA.input.SystemSection attribute)
groundstate() (in module iDEA.HF)
(in module iDEA.LDA)
H
h_step() (iDEA.minimize.DiagMinimizer method)
hamiltonian() (in module iDEA.HF)
(in module iDEA.HYB)
(in module iDEA.LDA)
hamiltonian_three() (in module iDEA.EXT_cython)
hamiltonian_two() (in module iDEA.EXT_cython)
hartree() (in module iDEA.HF)
hartree_energy() (in module iDEA.LDA)
hartree_potential() (in module iDEA.LDA)
HFTestHarmonic (class in iDEA.test_HF)
HYBTestHarmonic (class in iDEA.test_HYB)
I
iDEA (module)
iDEA.cli (module)
iDEA.EXT1 (module)
iDEA.EXT2 (module)
iDEA.EXT3 (module)
iDEA.EXT_cython (module)
iDEA.HF (module)
iDEA.HYB (module)
iDEA.info (module)
iDEA.input (module)
iDEA.LDA (module)
iDEA.LDA_parameters (module)
iDEA.minimize (module)
iDEA.mix (module)
iDEA.NON (module)
iDEA.parameters (module)
iDEA.plot (module)
iDEA.precondition (module)
iDEA.RE (module)
iDEA.RE_cython (module)
iDEA.results (module)
iDEA.splash (module)
iDEA.test_EXT1 (module)
iDEA.test_EXT2 (module)
iDEA.test_EXT3 (module)
iDEA.test_HF (module)
iDEA.test_HYB (module)
iDEA.test_LDA (module)
iDEA.test_minimize (module)
iDEA.test_mix (module)
iDEA.test_NON (module)
iDEA.test_result (module)
imag_pot_three() (in module iDEA.EXT_cython)
imag_pot_two() (in module iDEA.EXT_cython)
initial_wavefunction() (in module iDEA.EXT2)
(in module iDEA.EXT3)
Input (class in iDEA.input)
input_string() (in module iDEA.input)
InputSection (class in iDEA.input)
K
KerkerPreconditioner (class in iDEA.precondition)
kinetic() (in module iDEA.LDA)
kinetic_energy() (in module iDEA.LDA)
ks_potential() (in module iDEA.LDA)
L
label() (iDEA.results.Results static method)
LDATestHarmonic (class in iDEA.test_LDA)
line_search() (iDEA.minimize.CGMinimizer method)
M
main() (in module iDEA.EXT1)
(in module iDEA.EXT2)
(in module iDEA.EXT3)
(in module iDEA.HF)
(in module iDEA.HYB)
(in module iDEA.LDA)
(in module iDEA.NON)
(in module iDEA.RE)
make_dirs() (iDEA.input.Input method)
method_dict (iDEA.results.Results attribute)
mix() (iDEA.mix.PulayMixer method)
N
n_minus_one_run() (in module iDEA.HYB)
n_run() (in module iDEA.HYB)
non_approx() (in module iDEA.EXT2)
(in module iDEA.EXT3)
O
optimal_alpha() (in module iDEA.HYB)
optimize() (in module iDEA.cli)
optimize_cli() (in module iDEA.cli)
orthonormalize() (in module iDEA.minimize)
output_dir (iDEA.input.Input attribute)
P
precondition() (iDEA.mix.PulayMixer method)
(iDEA.precondition.KerkerPreconditioner method)
(iDEA.precondition.RPAPreconditioner method)
(iDEA.precondition.StubPreconditioner method)
priority_dict (iDEA.input.Input attribute)
PulayMixer (class in iDEA.mix)
Q
qho_approx() (in module iDEA.EXT2)
(in module iDEA.EXT3)
quantity_dict (iDEA.results.Results attribute)
R
read() (iDEA.results.Results static method)
read_current_density() (in module iDEA.RE)
read_density() (in module iDEA.RE)
read_from_python_file() (iDEA.input.Input method)
read_quantity() (in module iDEA.plot)
reduction_three() (in module iDEA.EXT_cython)
reduction_two() (in module iDEA.EXT_cython)
remove_gauge() (in module iDEA.RE)
Results (class in iDEA.results)
resultsTest (class in iDEA.test_result)
RPAPreconditioner (class in iDEA.precondition)
run_cli() (in module iDEA.cli)
S
save() (iDEA.results.Results method)
save_hdf5() (iDEA.results.Results method)
save_results() (in module iDEA.HYB)
setUp() (iDEA.test_EXT1.TestAtom method)
(iDEA.test_EXT1.TestHarmonicOscillator method)
(iDEA.test_EXT2.TestDoubleWell method)
(iDEA.test_EXT2.TestHarmonicOscillator method)
(iDEA.test_EXT3.TestDoubleWell method)
(iDEA.test_EXT3.TestHarmonicOscillator method)
(iDEA.test_HF.HFTestHarmonic method)
(iDEA.test_HYB.HYBTestHarmonic method)
(iDEA.test_LDA.LDATestHarmonic method)
(iDEA.test_NON.TestAtom method)
(iDEA.test_NON.TestHarmonicOscillator method)
(iDEA.test_minimize.TestCG method)
(iDEA.test_minimize.TestCGLDA method)
(iDEA.test_mix.TestKerker method)
(iDEA.test_mix.TestPulay method)
(iDEA.test_mix.TestRPA method)
(iDEA.test_result.resultsTest method)
setup_space() (iDEA.input.Input method)
single_index_three() (in module iDEA.EXT_cython)
single_index_two() (in module iDEA.EXT_cython)
solve_gsks_equations() (in module iDEA.RE)
solve_imaginary_time() (in module iDEA.EXT2)
(in module iDEA.EXT3)
solve_real_time() (in module iDEA.EXT2)
(in module iDEA.EXT3)
solve_tdks_equations() (in module iDEA.RE)
SpaceGrid (class in iDEA.input)
sprint() (iDEA.input.Input method)
steepest_dirs() (iDEA.minimize.CGMinimizer method)
step() (iDEA.minimize.CGMinimizer method)
StubPreconditioner (class in iDEA.precondition)
subspace_diagonalization() (iDEA.minimize.CGMinimizer method)
SystemSection (class in iDEA.input)
T
test_1_electron() (iDEA.test_HF.HFTestHarmonic method)
test_alpha() (iDEA.test_HYB.HYBTestHarmonic method)
test_array_update_1() (iDEA.test_mix.TestPulay method)
test_banded_hamiltonian_1() (iDEA.test_LDA.LDATestHarmonic method)
test_chi_1() (iDEA.test_mix.TestRPA method)
test_conjugate() (iDEA.test_minimize.TestCG method)
test_energy_derivative() (iDEA.test_minimize.TestCGLDA method)
test_interacting_system_1() (iDEA.test_EXT2.TestHarmonicOscillator method)
(iDEA.test_EXT3.TestHarmonicOscillator method)
test_kinetic_energy_1() (iDEA.test_LDA.LDATestHarmonic method)
test_non_interacting_system_1() (iDEA.test_EXT2.TestHarmonicOscillator method)
(iDEA.test_EXT3.TestHarmonicOscillator method)
test_orthonormalisation() (iDEA.test_minimize.TestCG method)
test_save_1() (iDEA.test_result.resultsTest method)
test_screening_length_1() (iDEA.test_mix.TestKerker method)
test_steepest_dirs() (iDEA.test_minimize.TestCG method)
test_stencil_five() (iDEA.test_EXT1.TestAtom method)
(iDEA.test_EXT2.TestDoubleWell method)
(iDEA.test_EXT3.TestDoubleWell method)
(iDEA.test_NON.TestAtom method)
test_stencil_seven() (iDEA.test_EXT1.TestAtom method)
(iDEA.test_EXT2.TestDoubleWell method)
(iDEA.test_EXT3.TestDoubleWell method)
(iDEA.test_NON.TestAtom method)
test_stencil_three() (iDEA.test_EXT1.TestAtom method)
(iDEA.test_EXT2.TestDoubleWell method)
(iDEA.test_EXT3.TestDoubleWell method)
(iDEA.test_NON.TestAtom method)
test_system() (iDEA.test_EXT1.TestHarmonicOscillator method)
(iDEA.test_NON.TestHarmonicOscillator method)
test_time_dependence() (iDEA.test_EXT2.TestHarmonicOscillator method)
(iDEA.test_EXT3.TestHarmonicOscillator method)
test_total_energy_1() (iDEA.test_LDA.LDATestHarmonic method)
TestAtom (class in iDEA.test_EXT1)
(class in iDEA.test_NON)
TestCG (class in iDEA.test_minimize)
TestCGLDA (class in iDEA.test_minimize)
TestDoubleWell (class in iDEA.test_EXT2)
(class in iDEA.test_EXT3)
TestHarmonicOscillator (class in iDEA.test_EXT1)
(class in iDEA.test_EXT2)
(class in iDEA.test_EXT3)
(class in iDEA.test_NON)
TestKerker (class in iDEA.test_mix)
TestPulay (class in iDEA.test_mix)
TestRPA (class in iDEA.test_mix)
to_anim() (in module iDEA.plot)
to_data() (in module iDEA.plot)
to_plot() (in module iDEA.plot)
total_energy() (iDEA.minimize.CGMinimizer method)
(iDEA.minimize.DiagMinimizer method)
(in module iDEA.HF)
total_energy_eigf() (in module iDEA.LDA)
total_energy_eigv() (in module iDEA.LDA)
U
update_arrays() (iDEA.mix.PulayMixer method)
V
v_ext() (in module iDEA.parameters)
v_pert() (in module iDEA.parameters)
video_cli() (in module iDEA.cli)
W
wavefunction_three() (in module iDEA.EXT_cython)
wavefunction_two() (in module iDEA.EXT_cython)
X
xc_correction() (in module iDEA.RE)
xc_energy() (in module iDEA.LDA)
xc_fit() (in module iDEA.RE)
xc_potential() (in module iDEA.LDA)
Using iDEA
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