adcc
dev
Introduction
Installation
Performing calculations with adcc
Theoretical review of ADC methods
Benchmarks and timings
Overview of adcc
Advanced topics
Connecting host programs to adcc
Developer’s notes
API reference
Extra information
Publications and references
About this project
adcc
»
Index
Index
_
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A
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B
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C
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D
|
E
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F
|
G
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H
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I
|
K
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L
|
M
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N
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O
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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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Z
_
__init__() (adcc.AdcMatrix method)
(adcc.AmplitudeVector method)
(adcc.DataHfProvider method)
(adcc.ExcitedStates method)
(adcc.LazyMp method)
(adcc.ReferenceState method)
(adcc.Tensor method)
(adcc.visualisation.ExcitationSpectrum method)
A
adc0() (in module adcc)
adc1() (in module adcc)
adc2() (in module adcc)
adc2x() (in module adcc)
adc3() (in module adcc)
AdcBlockView (class in adcc)
adcc
module
adcc.adc0()
built-in function
adcc.adc1()
built-in function
adcc.adc2()
built-in function
adcc.adc2x()
built-in function
adcc.adc3()
built-in function
adcc.adc_pp
module
adcc.adc_pp.matrix
module
adcc.cvs_adc0()
built-in function
adcc.cvs_adc1()
built-in function
adcc.cvs_adc2()
built-in function
adcc.cvs_adc2x()
built-in function
adcc.cvs_adc3()
built-in function
adcc.solver.davidson
module
adcc.solver.lanczos
module
adcc.solver.power_method
module
adcc.visualisation
module
AdcMatrix (class in adcc)
,
[1]
AdcMemory (class in libadcc)
AdcMethod (class in adcc)
,
[1]
add (C++ function)
add_linear_combination (C++ function)
allocator (libadcc.AdcMemory attribute)
amend_true_residuals() (in module adcc.solver.lanczos)
amplitude_vector_enforce_spin_kind (C++ function)
amplitude_vector_enforce_spin_kind() (in module libadcc)
AmplitudeVector (class in adcc)
,
[1]
antisymmetrise (C++ function)
antisymmetrise() (adcc.Tensor method)
(libadcc.Tensor method)
as_bispace (C++ function)
as_btensor (C++ function)
as_btensor_ptr (C++ function)
as_expression (C++ function)
as_lt_symmetry (C++ function)
asbt1 (C++ function)
asbt2 (C++ function)
asbt3 (C++ function)
asbt4 (C++ function)
at_level() (adcc.AdcMethod method)
,
[1]
available_methods (adcc.AdcMethod attribute)
,
[1]
axis_blocks (adcc.AdcMatrix attribute)
(adcc.AdcMatrix property)
B
backend (adcc.ReferenceState property)
(libadcc.HartreeFockSolution_i attribute)
(libadcc.ReferenceState attribute)
banner() (in module adcc)
,
[1]
base_method (adcc.AdcMethod attribute)
(adcc.AdcMethod property)
block() (adcc.OneParticleOperator method)
(in module adcc.adc_pp.matrix)
block_apply() (adcc.AdcMatrix method)
,
[1]
block_index_of() (libadcc.MoIndexTranslation method)
block_index_spatial_of() (libadcc.MoIndexTranslation method)
block_spaces() (adcc.AdcMatrix method)
,
[1]
block_view() (adcc.AdcMatrix method)
,
[1]
blocks (adcc.AdcMatrix attribute)
(adcc.AdcMatrix property)
(adcc.AmplitudeVector attribute)
blocks_nonzero (adcc.OneParticleOperator attribute)
blocks_ph (adcc.AmplitudeVector attribute)
(adcc.AmplitudeVector property)
broaden_lines() (adcc.visualisation.ExcitationSpectrum method)
built-in function
adcc.adc0()
adcc.adc1()
adcc.adc2()
adcc.adc2x()
adcc.adc3()
adcc.cvs_adc0()
adcc.cvs_adc1()
adcc.cvs_adc2()
adcc.cvs_adc2x()
adcc.cvs_adc3()
C
cached_eri_blocks (adcc.ReferenceState property)
(libadcc.ReferenceState attribute)
cached_fock_blocks (adcc.ReferenceState property)
(libadcc.ReferenceState attribute)
cis() (in module adcc)
clear() (adcc.AmplitudeVector method)
(adcc.Symmetry method)
(libadcc.Symmetry method)
combine() (libadcc.MoIndexTranslation method)
compute_apply() (adcc.AdcMatrix method)
,
[1]
compute_matvec() (adcc.AdcMatrix method)
,
[1]
compute_true_residuals() (in module adcc.solver.lanczos)
construct_blocks (C++ function)
construct_symmetrisation_for_blocks() (adcc.AdcMatrix method)
,
[1]
contract() (in module adcc)
contraction_batch_size (libadcc.AdcMemory attribute)
conv_tol (adcc.ReferenceState property)
(libadcc.HartreeFockSolution_i attribute)
(libadcc.ReferenceState attribute)
copy (C++ function)
copy() (adcc.AmplitudeVector method)
,
[1]
(adcc.OneParticleOperator method)
(adcc.Tensor method)
(adcc.visualisation.ExcitationSpectrum method)
(in module adcc)
,
[1]
(libadcc.Tensor method)
core_orbitals (adcc.MoSpaces attribute)
cross_section (adcc.ElectronicTransition attribute)
cvs_adc0() (in module adcc)
cvs_adc1() (in module adcc)
cvs_adc2() (in module adcc)
cvs_adc2x() (in module adcc)
cvs_adc3() (in module adcc)
D
DataHfProvider (class in adcc)
,
[1]
davidson_iterations() (in module adcc.solver.davidson)
default_block_orders (adcc.AdcMatrix attribute)
,
[1]
default_print() (in module adcc.solver.davidson)
(in module adcc.solver.lanczos)
(in module adcc.solver.power_method)
dense_basis() (adcc.AdcMatrix method)
,
[1]
density (adcc.ReferenceState attribute)
(adcc.ReferenceState property)
density() (adcc.LazyMp method)
,
[1]
describe() (adcc.ExcitedStates method)
,
[1]
(adcc.Symmetry method)
(libadcc.Symmetry method)
describe_amplitudes() (adcc.ExcitedStates method)
,
[1]
describe_expression (C++ function)
describe_expression() (adcc.Tensor method)
(libadcc.Tensor method)
describe_symmetry (C++ function)
describe_symmetry() (adcc.Tensor method)
(libadcc.Tensor method)
df() (adcc.LazyMp method)
,
[1]
diagonal (C++ function)
diagonal() (adcc.AdcMatrix method)
,
[1]
(adcc.Tensor method)
(libadcc.Tensor method)
DictHfProvider (class in adcc)
dipole_moment (adcc.ReferenceState attribute)
(adcc.ReferenceState property)
dipole_moment() (adcc.LazyMp method)
,
[1]
direct_sum (C++ function)
direct_sum() (in module adcc)
,
[1]
(in module libadcc)
divide (C++ function)
dot (C++ function)
dot() (adcc.AmplitudeVector method)
,
[1]
(adcc.Tensor method)
(in module adcc)
,
[1]
(libadcc.Tensor method)
E
eigsh() (in module adcc.solver.davidson)
einsum() (in module adcc)
,
[1]
ElectronicTransition (class in adcc)
empty (adcc.Symmetry property)
(libadcc.Symmetry attribute)
empty_like (C++ function)
empty_like() (adcc.AmplitudeVector method)
,
[1]
(adcc.Tensor method)
(in module adcc)
,
[1]
(libadcc.Tensor method)
energy() (adcc.LazyMp method)
,
[1]
energy_correction() (adcc.LazyMp method)
,
[1]
energy_scf (adcc.ReferenceState property)
(libadcc.HartreeFockSolution_i attribute)
(libadcc.ReferenceState attribute)
eri() (adcc.ReferenceState method)
(libadcc.ReferenceState method)
evaluate (C++ function)
,
[1]
evaluate() (adcc.AmplitudeVector method)
(adcc.OneParticleOperator method)
(adcc.Tensor method)
(in module adcc)
,
[1]
(in module libadcc)
(libadcc.Tensor method)
Excitation (class in adcc)
excitation_energies (adcc.ExcitedStates attribute)
excitation_energy (adcc.ElectronicTransition attribute)
(adcc.State2States attribute)
excitation_energy_uncorrected (adcc.ElectronicTransition attribute)
excitation_property_keys (adcc.ExcitedStates attribute)
(adcc.ExcitedStates property)
excitation_vector (adcc.ElectronicTransition attribute)
excitation_vectors (adcc.ExcitedStates attribute)
excitations (adcc.ExcitedStates attribute)
(adcc.ExcitedStates property)
ExcitationSpectrum (class in adcc.visualisation)
ExcitedStates (class in adcc)
,
[1]
export_to (C++ function)
expression_ptr (C++ function)
F
fill_eri_ffff() (adcc.DataHfProvider method)
(adcc.HartreeFockProvider method)
(libadcc.HartreeFockProvider method)
fill_eri_phys_asym_ffff() (adcc.DataHfProvider method)
(adcc.HartreeFockProvider method)
(libadcc.HartreeFockProvider method)
fill_fock_ff() (adcc.DataHfProvider method)
(adcc.HartreeFockProvider method)
(libadcc.HartreeFockProvider method)
fill_occupation_f() (adcc.DataHfProvider method)
(adcc.HartreeFockProvider method)
(libadcc.HartreeFockProvider method)
fill_orbcoeff_fb() (adcc.DataHfProvider method)
(adcc.HartreeFockProvider method)
(libadcc.HartreeFockProvider method)
fill_orben_f() (adcc.DataHfProvider method)
(adcc.HartreeFockProvider method)
(libadcc.HartreeFockProvider method)
fill_pp_doubles_guesses() (in module libadcc)
flags (adcc.Tensor property)
(libadcc.Tensor attribute)
flush_cache() (adcc.HartreeFockProvider method)
(libadcc.HartreeFockProvider method)
flush_hf_cache() (adcc.ReferenceState method)
(libadcc.ReferenceState method)
fock() (adcc.ReferenceState method)
(libadcc.ReferenceState method)
fock_ff (libadcc.HartreeFockSolution_i attribute)
fromkeys() (adcc.AmplitudeVector method)
frozen_core (adcc.MoSpaces attribute)
frozen_virtual (adcc.MoSpaces attribute)
full_index_of() (libadcc.MoIndexTranslation method)
G
get() (adcc.AmplitudeVector method)
get_backend() (adcc.DataHfProvider method)
get_conv_tol() (adcc.DataHfProvider method)
(adcc.HartreeFockProvider method)
(libadcc.HartreeFockProvider method)
get_element (C++ function)
get_energy_scf() (adcc.DataHfProvider method)
(adcc.HartreeFockProvider method)
(libadcc.HartreeFockProvider method)
get_n_bas() (adcc.DataHfProvider method)
(adcc.HartreeFockProvider method)
(libadcc.HartreeFockProvider method)
get_n_orbs_alpha() (adcc.DataHfProvider method)
(adcc.HartreeFockProvider method)
(libadcc.HartreeFockProvider method)
get_n_threads() (in module libadcc)
get_n_threads_total() (in module libadcc)
get_nuclear_multipole() (adcc.DataHfProvider method)
(adcc.HartreeFockProvider method)
(libadcc.HartreeFockProvider method)
get_restricted() (adcc.DataHfProvider method)
(adcc.HartreeFockProvider method)
(libadcc.HartreeFockProvider method)
get_spin_multiplicity() (adcc.DataHfProvider method)
(adcc.HartreeFockProvider method)
(libadcc.HartreeFockProvider method)
guess_symmetries() (in module adcc)
guess_zero() (in module adcc)
guesses_any() (in module adcc)
guesses_singlet() (in module adcc)
guesses_spin_flip() (in module adcc)
guesses_triplet() (in module adcc)
H
HartreeFockProvider (class in adcc)
(class in libadcc)
HartreeFockSolution_i (class in libadcc)
has_block() (adcc.AdcMatrix method)
,
[1]
has_core_occupied_space (adcc.ReferenceState property)
(libadcc.MoSpaces attribute)
(libadcc.ReferenceState attribute)
has_eri_phys_asym_ffff() (adcc.HartreeFockProvider method)
(libadcc.HartreeFockProvider method)
has_eri_phys_asym_ffff_inner() (adcc.DataHfProvider method)
hf_provider_index_of() (libadcc.MoIndexTranslation method)
I
import_all() (adcc.ReferenceState method)
(libadcc.ReferenceState method)
import_from (C++ function)
,
[1]
inblock_index_of() (libadcc.MoIndexTranslation method)
initialise() (libadcc.AdcMemory method)
InputError
irreducible_representation (adcc.ReferenceState property)
(libadcc.ReferenceState attribute)
irrep_totsym (libadcc.MoSpaces attribute)
irreps (libadcc.MoSpaces attribute)
irreps_allowed (adcc.Symmetry property)
(libadcc.Symmetry attribute)
is_allowed() (adcc.Tensor method)
(libadcc.Tensor method)
is_aufbau_occupation (adcc.ReferenceState attribute)
(adcc.ReferenceState property)
is_element_allowed (C++ function)
is_mutable (C++ function)
is_zero_block() (adcc.OneParticleOperator method)
items() (adcc.AmplitudeVector method)
K
keys() (adcc.AmplitudeVector method)
L
lanczos() (in module adcc.solver.lanczos)
lanczos_iterations() (in module adcc.solver.lanczos)
LazyMp (class in adcc)
,
[1]
libadcc
module
libadcc::AdcMemory (C++ class)
libadcc::AdcMemory::AdcMemory (C++ function)
,
[1]
libadcc::AdcMemory::allocator (C++ function)
libadcc::AdcMemory::contraction_batch_size (C++ function)
libadcc::AdcMemory::initialise (C++ function)
libadcc::AdcMemory::max_block_size (C++ function)
libadcc::AdcMemory::pagefile_directory (C++ function)
libadcc::AdcMemory::set_contraction_batch_size (C++ function)
libadcc::AdcMemory::~AdcMemory (C++ function)
libadcc::AxisRange (C++ struct)
libadcc::AxisRange::end (C++ function)
libadcc::AxisRange::length (C++ function)
libadcc::AxisRange::start (C++ function)
libadcc::dimension_mismatch (C++ struct)
libadcc::HartreeFockSolution_i (C++ class)
libadcc::HartreeFockSolution_i::backend (C++ function)
libadcc::HartreeFockSolution_i::conv_tol (C++ function)
libadcc::HartreeFockSolution_i::energy_scf (C++ function)
libadcc::HartreeFockSolution_i::eri_ffff (C++ function)
libadcc::HartreeFockSolution_i::eri_phys_asym_ffff (C++ function)
libadcc::HartreeFockSolution_i::flush_cache (C++ function)
libadcc::HartreeFockSolution_i::fock_ff (C++ function)
libadcc::HartreeFockSolution_i::has_eri_phys_asym_ffff (C++ function)
libadcc::HartreeFockSolution_i::n_bas (C++ function)
libadcc::HartreeFockSolution_i::n_orbs (C++ function)
libadcc::HartreeFockSolution_i::n_orbs_alpha (C++ function)
libadcc::HartreeFockSolution_i::nuclear_multipole (C++ function)
libadcc::HartreeFockSolution_i::occupation_f (C++ function)
libadcc::HartreeFockSolution_i::orbcoeff_fb (C++ function)
libadcc::HartreeFockSolution_i::orben_f (C++ function)
libadcc::HartreeFockSolution_i::restricted (C++ function)
libadcc::HartreeFockSolution_i::spin_multiplicity (C++ function)
libadcc::HartreeFockSolution_i::~HartreeFockSolution_i (C++ function)
libadcc::MoIndexTranslation (C++ class)
libadcc::MoIndexTranslation::block_index_of (C++ function)
libadcc::MoIndexTranslation::block_index_spatial_of (C++ function)
libadcc::MoIndexTranslation::combine (C++ function)
,
[1]
libadcc::MoIndexTranslation::full_index_of (C++ function)
libadcc::MoIndexTranslation::hf_provider_index_of (C++ function)
libadcc::MoIndexTranslation::inblock_index_of (C++ function)
libadcc::MoIndexTranslation::map_range_to_hf_provider (C++ function)
libadcc::MoIndexTranslation::MoIndexTranslation (C++ function)
,
[1]
libadcc::MoIndexTranslation::mospaces_ptr (C++ function)
libadcc::MoIndexTranslation::ndim (C++ function)
libadcc::MoIndexTranslation::shape (C++ function)
libadcc::MoIndexTranslation::space (C++ function)
libadcc::MoIndexTranslation::spin_of (C++ function)
libadcc::MoIndexTranslation::split (C++ function)
libadcc::MoIndexTranslation::split_spin (C++ function)
libadcc::MoIndexTranslation::subspaces (C++ function)
libadcc::MoSpaces (C++ struct)
libadcc::MoSpaces::adcmem_ptr (C++ function)
libadcc::MoSpaces::has_core_occupied_space (C++ function)
libadcc::MoSpaces::has_subspace (C++ function)
libadcc::MoSpaces::irrep_totsym (C++ function)
libadcc::MoSpaces::irreps (C++ member)
libadcc::MoSpaces::libtensor_irrep_index (C++ function)
libadcc::MoSpaces::map_block_irrep (C++ member)
libadcc::MoSpaces::map_block_spin (C++ member)
libadcc::MoSpaces::map_block_start (C++ member)
libadcc::MoSpaces::map_index_hf_provider (C++ member)
libadcc::MoSpaces::MoSpaces (C++ function)
libadcc::MoSpaces::n_orbs (C++ function)
libadcc::MoSpaces::n_orbs_alpha (C++ function)
libadcc::MoSpaces::n_orbs_beta (C++ function)
libadcc::MoSpaces::point_group (C++ member)
libadcc::MoSpaces::restricted (C++ member)
libadcc::MoSpaces::subspace_name (C++ function)
libadcc::MoSpaces::subspaces (C++ member)
libadcc::MoSpaces::subspaces_occupied (C++ member)
libadcc::MoSpaces::subspaces_virtual (C++ member)
libadcc::not_implemented_error (C++ struct)
libadcc::RangeMapping (C++ struct)
libadcc::RangeMapping::from (C++ function)
libadcc::RangeMapping::to (C++ function)
libadcc::RecordTime (C++ class)
libadcc::RecordTime::RecordTime (C++ function)
libadcc::RecordTime::task (C++ member)
libadcc::RecordTime::timer (C++ member)
libadcc::ReferenceState (C++ class)
libadcc::ReferenceState::backend (C++ function)
libadcc::ReferenceState::cached_eri_blocks (C++ function)
libadcc::ReferenceState::cached_fock_blocks (C++ function)
libadcc::ReferenceState::conv_tol (C++ function)
libadcc::ReferenceState::energy_scf (C++ function)
libadcc::ReferenceState::eri (C++ function)
libadcc::ReferenceState::flush_hf_cache (C++ function)
libadcc::ReferenceState::fock (C++ function)
libadcc::ReferenceState::has_core_occupied_space (C++ function)
libadcc::ReferenceState::import_all (C++ function)
libadcc::ReferenceState::irreducible_representation (C++ function)
libadcc::ReferenceState::mospaces_ptr (C++ function)
libadcc::ReferenceState::n_alpha (C++ function)
libadcc::ReferenceState::n_beta (C++ function)
libadcc::ReferenceState::n_orbs (C++ function)
libadcc::ReferenceState::n_orbs_alpha (C++ function)
libadcc::ReferenceState::n_orbs_beta (C++ function)
libadcc::ReferenceState::nuclear_multipole (C++ function)
libadcc::ReferenceState::orbital_coefficients (C++ function)
libadcc::ReferenceState::orbital_coefficients_alpha (C++ function)
libadcc::ReferenceState::orbital_coefficients_beta (C++ function)
libadcc::ReferenceState::orbital_energies (C++ function)
libadcc::ReferenceState::restricted (C++ function)
libadcc::ReferenceState::set_cached_eri_blocks (C++ function)
libadcc::ReferenceState::set_cached_fock_blocks (C++ function)
libadcc::ReferenceState::spin_multiplicity (C++ function)
libadcc::ReferenceState::timer (C++ function)
libadcc::SimpleRange (C++ struct)
libadcc::SimpleRange::axis (C++ function)
libadcc::SimpleRange::ends (C++ function)
libadcc::SimpleRange::lasts (C++ function)
libadcc::SimpleRange::ndim (C++ function)
libadcc::SimpleRange::push_axis (C++ function)
libadcc::SimpleRange::SimpleRange (C++ function)
,
[1]
,
[2]
libadcc::SimpleRange::starts (C++ function)
libadcc::Symmetry (C++ class)
libadcc::Symmetry::adcmem_ptr (C++ function)
libadcc::Symmetry::axes (C++ function)
libadcc::Symmetry::clear (C++ function)
libadcc::Symmetry::clear_irreps_allowed (C++ function)
libadcc::Symmetry::clear_permutations (C++ function)
libadcc::Symmetry::clear_spin_block_maps (C++ function)
libadcc::Symmetry::clear_spin_blocks_forbidden (C++ function)
libadcc::Symmetry::empty (C++ function)
libadcc::Symmetry::has_irreps_allowed (C++ function)
libadcc::Symmetry::has_permutations (C++ function)
libadcc::Symmetry::has_spin_block_maps (C++ function)
libadcc::Symmetry::has_spin_blocks_forbidden (C++ function)
libadcc::Symmetry::irreps_allowed (C++ function)
libadcc::Symmetry::mospaces_ptr (C++ function)
libadcc::Symmetry::ndim (C++ function)
libadcc::Symmetry::permutations (C++ function)
libadcc::Symmetry::permutations_parsed (C++ function)
libadcc::Symmetry::set_irreps_allowed (C++ function)
libadcc::Symmetry::set_permutations (C++ function)
libadcc::Symmetry::set_spin_block_maps (C++ function)
libadcc::Symmetry::set_spin_blocks_forbidden (C++ function)
libadcc::Symmetry::shape (C++ function)
libadcc::Symmetry::space (C++ function)
libadcc::Symmetry::spin_block_maps (C++ function)
libadcc::Symmetry::spin_blocks_forbidden (C++ function)
libadcc::Symmetry::subspaces (C++ function)
libadcc::Symmetry::Symmetry (C++ function)
,
[1]
libadcc::Tensor (C++ class)
libadcc::Tensor::adcmem_ptr (C++ function)
libadcc::Tensor::add (C++ function)
libadcc::Tensor::add_linear_combination (C++ function)
libadcc::Tensor::antisymmetrise (C++ function)
libadcc::Tensor::axes (C++ function)
libadcc::Tensor::copy (C++ function)
libadcc::Tensor::describe_expression (C++ function)
libadcc::Tensor::describe_symmetry (C++ function)
libadcc::Tensor::diagonal (C++ function)
libadcc::Tensor::direct_sum (C++ function)
libadcc::Tensor::divide (C++ function)
libadcc::Tensor::dot (C++ function)
libadcc::Tensor::empty_like (C++ function)
libadcc::Tensor::evaluate (C++ function)
libadcc::Tensor::export_to (C++ function)
,
[1]
libadcc::Tensor::fill (C++ function)
libadcc::Tensor::flags (C++ function)
libadcc::Tensor::get_element (C++ function)
libadcc::Tensor::import_from (C++ function)
,
[1]
,
[2]
libadcc::Tensor::is_element_allowed (C++ function)
libadcc::Tensor::is_mutable (C++ function)
libadcc::Tensor::multiply (C++ function)
libadcc::Tensor::ndim (C++ function)
libadcc::Tensor::needs_evaluation (C++ function)
libadcc::Tensor::nosym_like (C++ function)
libadcc::Tensor::ones_like (C++ function)
libadcc::Tensor::scale (C++ function)
libadcc::Tensor::select_n_absmax (C++ function)
libadcc::Tensor::select_n_absmin (C++ function)
libadcc::Tensor::select_n_max (C++ function)
libadcc::Tensor::select_n_min (C++ function)
libadcc::Tensor::set_element (C++ function)
libadcc::Tensor::set_immutable (C++ function)
libadcc::Tensor::set_mask (C++ function)
libadcc::Tensor::set_random (C++ function)
libadcc::Tensor::shape (C++ function)
libadcc::Tensor::size (C++ function)
libadcc::Tensor::space (C++ function)
libadcc::Tensor::subspaces (C++ function)
libadcc::Tensor::symmetrise (C++ function)
libadcc::Tensor::Tensor (C++ function)
libadcc::Tensor::tensordot (C++ function)
libadcc::Tensor::trace (C++ function)
libadcc::Tensor::transpose (C++ function)
libadcc::Tensor::zeros_like (C++ function)
libadcc::TensorBackend (C++ struct)
libadcc::TensorImpl (C++ class)
libadcc::TensorImpl::add (C++ function)
libadcc::TensorImpl::add_linear_combination (C++ function)
libadcc::TensorImpl::antisymmetrise (C++ function)
libadcc::TensorImpl::copy (C++ function)
libadcc::TensorImpl::describe_expression (C++ function)
libadcc::TensorImpl::describe_symmetry (C++ function)
libadcc::TensorImpl::diagonal (C++ function)
libadcc::TensorImpl::direct_sum (C++ function)
libadcc::TensorImpl::divide (C++ function)
libadcc::TensorImpl::dot (C++ function)
,
[1]
libadcc::TensorImpl::empty_like (C++ function)
libadcc::TensorImpl::evaluate (C++ function)
libadcc::TensorImpl::export_to (C++ function)
,
[1]
,
[2]
libadcc::TensorImpl::expression_ptr (C++ function)
libadcc::TensorImpl::get_element (C++ function)
libadcc::TensorImpl::import_from (C++ function)
,
[1]
,
[2]
,
[3]
,
[4]
libadcc::TensorImpl::is_element_allowed (C++ function)
libadcc::TensorImpl::is_mutable (C++ function)
libadcc::TensorImpl::libtensor_ptr (C++ function)
libadcc::TensorImpl::multiply (C++ function)
libadcc::TensorImpl::needs_evaluation (C++ function)
libadcc::TensorImpl::nosym_like (C++ function)
libadcc::TensorImpl::operator libtensor::btensor<N, scalar_type>& (C++ function)
libadcc::TensorImpl::scale (C++ function)
libadcc::TensorImpl::select_n_absmax (C++ function)
libadcc::TensorImpl::select_n_absmin (C++ function)
libadcc::TensorImpl::select_n_max (C++ function)
libadcc::TensorImpl::select_n_min (C++ function)
libadcc::TensorImpl::set_element (C++ function)
libadcc::TensorImpl::set_immutable (C++ function)
libadcc::TensorImpl::set_mask (C++ function)
libadcc::TensorImpl::set_random (C++ function)
libadcc::TensorImpl::symmetrise (C++ function)
libadcc::TensorImpl::tensordot (C++ function)
libadcc::TensorImpl::TensorImpl (C++ function)
libadcc::TensorImpl::trace (C++ function)
libadcc::TensorImpl::transpose (C++ function)
libadcc::TensorOrScalar (C++ struct)
libadcc::ThreadPool (C++ class)
libadcc::ThreadPool::n_running (C++ function)
libadcc::ThreadPool::n_total (C++ function)
libadcc::ThreadPool::reinit (C++ function)
libadcc::ThreadPool::ThreadPool (C++ function)
,
[1]
libadcc::Timer (C++ class)
libadcc::Timer::intervals (C++ member)
libadcc::Timer::now (C++ function)
libadcc::Timer::start (C++ function)
libadcc::Timer::start_times (C++ member)
libadcc::Timer::stop (C++ function)
libadcc::Timer::time_construction (C++ member)
libadcc::Timer::Timer (C++ function)
libtensor_ptr (C++ function)
lincomb() (in module adcc)
,
[1]
linear_combination() (in module adcc)
linear_combination_strict() (in module libadcc)
M
make_symmetry_eri (C++ function)
make_symmetry_eri() (in module libadcc)
make_symmetry_eri_symm (C++ function)
make_symmetry_operator (C++ function)
make_symmetry_operator() (in module libadcc)
make_symmetry_operator_basis (C++ function)
make_symmetry_operator_basis() (in module libadcc)
make_symmetry_orbital_coefficients (C++ function)
make_symmetry_orbital_coefficients() (in module libadcc)
make_symmetry_orbital_energies (C++ function)
make_symmetry_orbital_energies() (in module libadcc)
make_tensor (C++ function)
,
[1]
make_tensor_zero (C++ function)
map_block_irrep (libadcc.MoSpaces attribute)
map_block_spin (libadcc.MoSpaces attribute)
map_block_start (libadcc.MoSpaces attribute)
map_index_hf_provider (libadcc.MoSpaces attribute)
map_range_to_hf_provider() (libadcc.MoIndexTranslation method)
matvec() (adcc.AdcMatrix method)
,
[1]
max_block_size (libadcc.AdcMemory attribute)
modified_transition_moments() (in module adcc.adc_pp)
module
adcc
adcc.adc_pp
adcc.adc_pp.matrix
adcc.solver.davidson
adcc.solver.lanczos
adcc.solver.power_method
adcc.visualisation
libadcc
MoIndexTranslation (class in libadcc)
mospaces (adcc.ReferenceState attribute)
(adcc.ReferenceState property)
(adcc.Symmetry property)
MoSpaces (class in adcc)
(class in libadcc)
mospaces (libadcc.MoIndexTranslation attribute)
(libadcc.ReferenceState attribute)
(libadcc.Symmetry attribute)
mp2_density (adcc.LazyMp attribute)
(adcc.LazyMp property)
mp2_diffdm (adcc.LazyMp attribute)
(adcc.LazyMp property)
mp2_dipole_moment (adcc.LazyMp attribute)
(adcc.LazyMp property)
multiply (C++ function)
mutable (adcc.Tensor property)
(libadcc.Tensor attribute)
N
n_alpha (adcc.ReferenceState property)
(libadcc.HartreeFockSolution_i attribute)
(libadcc.ReferenceState attribute)
n_bas (libadcc.HartreeFockSolution_i attribute)
n_beta (adcc.ReferenceState property)
(libadcc.HartreeFockSolution_i attribute)
(libadcc.ReferenceState attribute)
n_orbs (adcc.ReferenceState property)
(libadcc.HartreeFockSolution_i attribute)
(libadcc.ReferenceState attribute)
n_orbs() (libadcc.MoSpaces method)
n_orbs_alpha (adcc.ReferenceState property)
(libadcc.HartreeFockSolution_i attribute)
(libadcc.ReferenceState attribute)
n_orbs_alpha() (libadcc.MoSpaces method)
n_orbs_beta (adcc.ReferenceState property)
(libadcc.HartreeFockSolution_i attribute)
(libadcc.ReferenceState attribute)
n_orbs_beta() (libadcc.MoSpaces method)
name (adcc.AdcMethod attribute)
(adcc.AdcMethod property)
ndim (adcc.Symmetry property)
(adcc.Tensor property)
(libadcc.MoIndexTranslation attribute)
(libadcc.Symmetry attribute)
(libadcc.Tensor attribute)
needs_evaluation (adcc.AmplitudeVector attribute)
(adcc.Tensor property)
(C++ function)
(libadcc.Tensor attribute)
nosym_like (C++ function)
nosym_like() (adcc.AmplitudeVector method)
,
[1]
(adcc.Tensor method)
(in module adcc)
,
[1]
(libadcc.Tensor method)
nuclear_dipole (adcc.ReferenceState property)
(libadcc.ReferenceState attribute)
nuclear_total_charge (adcc.ReferenceState property)
(libadcc.ReferenceState attribute)
O
occupation_f (libadcc.HartreeFockSolution_i attribute)
occupied_orbitals (adcc.MoSpaces attribute)
OneParticleOperator (class in adcc)
ones_like() (adcc.AmplitudeVector method)
,
[1]
(adcc.Tensor method)
(in module adcc)
,
[1]
(libadcc.Tensor method)
operator libtensor::btensor<N, scalar_type>& (C++ function)
orbcoeff_fb (libadcc.HartreeFockSolution_i attribute)
orben_f (libadcc.HartreeFockSolution_i attribute)
orbital_coefficients() (adcc.ReferenceState method)
(libadcc.ReferenceState method)
orbital_coefficients_alpha() (adcc.ReferenceState method)
(libadcc.ReferenceState method)
orbital_coefficients_beta() (adcc.ReferenceState method)
(libadcc.ReferenceState method)
orbital_energies() (adcc.ReferenceState method)
(libadcc.ReferenceState method)
oscillator_stenths_velocity (adcc.ExcitedStates attribute)
oscillator_strength (adcc.ElectronicTransition attribute)
oscillator_strength_velocity (adcc.ElectronicTransition attribute)
oscillator_strengths (adcc.ExcitedStates attribute)
P
pagefile_directory (libadcc.AdcMemory attribute)
parent_state (adcc.Excitation attribute)
permutations (adcc.Symmetry property)
(libadcc.Symmetry attribute)
plot() (adcc.visualisation.ExcitationSpectrum method)
plot_spectrum() (adcc.ElectronicTransition method)
point_group (libadcc.MoSpaces attribute)
pop() (adcc.AmplitudeVector method)
popitem() (adcc.AmplitudeVector method)
power_method() (in module adcc.solver.power_method)
property_method (adcc.AdcMethod attribute)
(adcc.AdcMethod property)
(adcc.ElectronicTransition attribute)
R
real_type (C++ type)
ReferenceState (class in adcc)
,
[1]
(class in libadcc)
restricted (adcc.ReferenceState property)
(libadcc.HartreeFockSolution_i attribute)
(libadcc.MoSpaces attribute)
(libadcc.ReferenceState attribute)
rmatvec() (adcc.AdcMatrix method)
,
[1]
rotatory_strength (adcc.ElectronicTransition attribute)
rotatory_strengths (adcc.ExcitedStates attribute)
run_adc() (in module adcc)
,
[1]
S
scalar_type (C++ type)
scale (C++ function)
select_below_absmax() (adcc.Tensor method)
,
[1]
select_n_absmax (C++ function)
select_n_absmax() (adcc.Tensor method)
(libadcc.Tensor method)
select_n_absmin (C++ function)
select_n_absmin() (adcc.Tensor method)
(libadcc.Tensor method)
select_n_max (C++ function)
select_n_max() (adcc.Tensor method)
(libadcc.Tensor method)
select_n_min (C++ function)
select_n_min() (adcc.Tensor method)
(libadcc.Tensor method)
set_block() (adcc.OneParticleOperator method)
set_element (C++ function)
set_from_ndarray() (adcc.Tensor method)
(libadcc.Tensor method)
set_immutable (C++ function)
set_immutable() (adcc.Tensor method)
(libadcc.Tensor method)
set_mask (C++ function)
set_mask() (adcc.Tensor method)
(libadcc.Tensor method)
set_n_threads() (in module libadcc)
set_n_threads_total() (in module libadcc)
set_random (C++ function)
set_random() (adcc.AmplitudeVector method)
(adcc.Tensor method)
(libadcc.Tensor method)
set_zero_block() (adcc.OneParticleOperator method)
setdefault() (adcc.AmplitudeVector method)
setup_point_group_table (C++ function)
shape (adcc.OneParticleOperator attribute)
(adcc.Symmetry property)
(adcc.Tensor property)
(libadcc.MoIndexTranslation attribute)
(libadcc.Symmetry attribute)
(libadcc.Tensor attribute)
shape_to_string (C++ function)
size (adcc.ElectronicTransition attribute)
(adcc.OneParticleOperator attribute)
(adcc.Tensor property)
(libadcc.Tensor attribute)
space (adcc.Symmetry property)
(adcc.Tensor property)
(libadcc.MoIndexTranslation attribute)
(libadcc.Symmetry attribute)
(libadcc.Tensor attribute)
spin_block_maps (adcc.Symmetry property)
(libadcc.Symmetry attribute)
spin_blocks_forbidden (adcc.Symmetry property)
(libadcc.Symmetry attribute)
spin_multiplicity (adcc.ReferenceState property)
(libadcc.HartreeFockSolution_i attribute)
(libadcc.ReferenceState attribute)
spin_of() (libadcc.MoIndexTranslation method)
split() (libadcc.MoIndexTranslation method)
split_spin() (libadcc.MoIndexTranslation method)
state2state_transition_dm() (in module adcc.adc_pp)
State2States (class in adcc)
state_diffdm (adcc.ExcitedStates attribute)
(adcc.ExcitedStates property)
state_diffdm() (in module adcc.adc_pp)
state_diffdms (adcc.ExcitedStates attribute)
state_dipole_moment (adcc.ExcitedStates attribute)
(adcc.ExcitedStates property)
state_dipole_moments (adcc.ExcitedStates attribute)
state_dm (adcc.ExcitedStates attribute)
(adcc.ExcitedStates property)
state_dms (adcc.ExcitedStates attribute)
subspaces (adcc.Tensor property)
(libadcc.MoIndexTranslation attribute)
(libadcc.MoSpaces attribute)
(libadcc.Tensor attribute)
subspaces_occupied (libadcc.MoSpaces attribute)
subspaces_virtual (libadcc.MoSpaces attribute)
symmetrise (C++ function)
symmetrise() (adcc.Tensor method)
(libadcc.Tensor method)
Symmetry (class in adcc)
,
[1]
(class in libadcc)
T
T (adcc.Tensor property)
(libadcc.Tensor attribute)
t2() (adcc.LazyMp method)
,
[1]
t2eri() (adcc.LazyMp method)
,
[1]
td2() (adcc.LazyMp method)
,
[1]
Tensor (class in adcc)
,
[1]
(class in libadcc)
tensor_backend (C++ function)
tensordot (C++ function)
tensordot() (in module libadcc)
TensorImpl (C++ function)
,
[1]
timer (adcc.ElectronicTransition attribute)
(adcc.ReferenceState attribute)
(adcc.ReferenceState property)
(libadcc.ReferenceState attribute)
to_ao_basis() (adcc.OneParticleOperator method)
to_dataframe() (adcc.ExcitedStates method)
,
[1]
to_ndarray() (adcc.AdcMatrix method)
,
[1]
(adcc.OneParticleOperator method)
(adcc.Tensor method)
(libadcc.Tensor method)
to_qcvars() (adcc.ExcitedStates method)
,
[1]
(adcc.LazyMp method)
,
[1]
(adcc.ReferenceState method)
,
[1]
trace (C++ function)
trace() (in module libadcc)
transition_dipole_moment (adcc.ElectronicTransition attribute)
transition_dipole_moment_velocity (adcc.ElectronicTransition attribute)
transition_dipole_moments (adcc.ExcitedStates attribute)
transition_dipole_moments_velocity (adcc.ExcitedStates attribute)
transition_dm (adcc.ExcitedStates attribute)
(adcc.ExcitedStates property)
(adcc.State2States attribute)
transition_dm() (in module adcc.adc_pp)
transition_dms (adcc.ExcitedStates attribute)
transition_magnetic_dipole_moment (adcc.ElectronicTransition attribute)
transition_magnetic_dipole_moments (adcc.ExcitedStates attribute)
transpose (C++ function)
transpose() (adcc.Tensor method)
(in module adcc)
(libadcc.Tensor method)
U
update() (adcc.AmplitudeVector method)
V
values() (adcc.AmplitudeVector method)
virtual_orbitals (adcc.MoSpaces attribute)
Z
zeros_like() (adcc.AmplitudeVector method)
,
[1]
(adcc.Tensor method)
(in module adcc)
,
[1]
(libadcc.Tensor method)