adcc
0.15.7
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
|
B
|
C
|
D
|
E
|
F
|
G
|
H
|
I
|
K
|
L
|
M
|
N
|
O
|
P
|
R
|
S
|
T
|
U
|
V
|
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)
axis_blocks() (adcc.AdcMatrix property)
B
backend (libadcc.HartreeFockSolution_i attribute)
(libadcc.ReferenceState attribute)
backend() (adcc.ReferenceState property)
banner() (in module adcc)
,
[1]
base_method (adcc.AdcMethod attribute)
base_method() (adcc.AdcMethod property)
block() (adcc.OneParticleOperator method)
(in module adcc.adc_pp.matrix)
(libadcc.OneParticleOperator method)
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.AmplitudeVector attribute)
(libadcc.OneParticleOperator attribute)
blocks() (adcc.AdcMatrix property)
blocks_nonzero (adcc.OneParticleOperator attribute)
(libadcc.OneParticleOperator attribute)
blocks_ph (adcc.AmplitudeVector attribute)
blocks_ph() (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 (libadcc.ReferenceState attribute)
cached_eri_blocks() (adcc.ReferenceState property)
cached_fock_blocks (libadcc.ReferenceState attribute)
cached_fock_blocks() (adcc.ReferenceState property)
cartesian_transform (libadcc.OneParticleOperator 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 (libadcc.HartreeFockSolution_i attribute)
(libadcc.ReferenceState attribute)
conv_tol() (adcc.ReferenceState property)
copy (C++ function)
copy() (adcc.AmplitudeVector method)
,
[1]
(adcc.OneParticleOperator method)
(adcc.Tensor method)
(adcc.visualisation.ExcitationSpectrum method)
(in module adcc)
,
[1]
(libadcc.OneParticleOperator method)
(libadcc.Tensor method)
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)
density() (adcc.LazyMp method)
,
[1]
(adcc.ReferenceState property)
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)
dipole_moment() (adcc.LazyMp method)
,
[1]
(adcc.ReferenceState property)
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]
empty (libadcc.Symmetry attribute)
empty() (adcc.Symmetry property)
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 (libadcc.HartreeFockSolution_i attribute)
(libadcc.ReferenceState attribute)
energy_scf() (adcc.ReferenceState property)
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_energies (adcc.ExcitedStates attribute)
excitation_energy (adcc.State2States attribute)
excitation_property_keys (adcc.ExcitedStates attribute)
excitation_property_keys() (adcc.ExcitedStates property)
excitation_vectors (adcc.ExcitedStates attribute)
excitations (adcc.ExcitedStates attribute)
excitations() (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 (libadcc.Tensor attribute)
flags() (adcc.Tensor property)
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)
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]
(libadcc.OneParticleOperator method)
has_core_occupied_space (libadcc.MoSpaces attribute)
(libadcc.ReferenceState attribute)
has_core_occupied_space() (adcc.ReferenceState property)
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 (libadcc.ReferenceState attribute)
irreducible_representation() (adcc.ReferenceState property)
irrep_totsym (libadcc.MoSpaces attribute)
irreps (libadcc.MoSpaces attribute)
irreps_allowed (libadcc.Symmetry attribute)
irreps_allowed() (adcc.Symmetry property)
is_allowed() (adcc.Tensor method)
(libadcc.Tensor method)
is_aufbau_occupation (adcc.ReferenceState attribute)
is_aufbau_occupation() (adcc.ReferenceState property)
is_element_allowed (C++ function)
is_mutable (C++ function)
is_symmetric (libadcc.OneParticleOperator attribute)
is_zero_block() (adcc.OneParticleOperator method)
(libadcc.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_memory (C++ function)
libadcc::AdcMemory::pagefile_directory (C++ function)
libadcc::AdcMemory::set_contraction_batch_size (C++ function)
libadcc::AdcMemory::tbs_param (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)
MoSpaces (class in libadcc)
mospaces (libadcc.MoIndexTranslation attribute)
(libadcc.OneParticleOperator attribute)
(libadcc.ReferenceState attribute)
(libadcc.Symmetry attribute)
mospaces() (adcc.ReferenceState property)
(adcc.Symmetry property)
mp2_density (adcc.LazyMp attribute)
mp2_density() (adcc.LazyMp property)
mp2_diffdm (adcc.LazyMp attribute)
mp2_diffdm() (adcc.LazyMp property)
mp2_dipole_moment (adcc.LazyMp attribute)
mp2_dipole_moment() (adcc.LazyMp property)
multiply (C++ function)
mutable (libadcc.Tensor attribute)
mutable() (adcc.Tensor property)
N
n_alpha (libadcc.HartreeFockSolution_i attribute)
(libadcc.ReferenceState attribute)
n_alpha() (adcc.ReferenceState property)
n_bas (libadcc.HartreeFockSolution_i attribute)
n_beta (libadcc.HartreeFockSolution_i attribute)
(libadcc.ReferenceState attribute)
n_beta() (adcc.ReferenceState property)
n_orbs (libadcc.HartreeFockSolution_i attribute)
(libadcc.ReferenceState attribute)
n_orbs() (adcc.ReferenceState property)
(libadcc.MoSpaces method)
n_orbs_alpha (libadcc.HartreeFockSolution_i attribute)
(libadcc.ReferenceState attribute)
n_orbs_alpha() (adcc.ReferenceState property)
(libadcc.MoSpaces method)
n_orbs_beta (libadcc.HartreeFockSolution_i attribute)
(libadcc.ReferenceState attribute)
n_orbs_beta() (adcc.ReferenceState property)
(libadcc.MoSpaces method)
name (adcc.AdcMethod attribute)
name() (adcc.AdcMethod property)
ndim (libadcc.MoIndexTranslation attribute)
(libadcc.OneParticleOperator attribute)
(libadcc.Symmetry attribute)
(libadcc.Tensor attribute)
ndim() (adcc.Symmetry property)
(adcc.Tensor property)
needs_evaluation (C++ function)
(libadcc.Tensor attribute)
needs_evaluation() (adcc.Tensor property)
nosym_like (C++ function)
nosym_like() (adcc.AmplitudeVector method)
,
[1]
(adcc.Tensor method)
(in module adcc)
,
[1]
(libadcc.Tensor method)
nuclear_dipole (libadcc.ReferenceState attribute)
nuclear_dipole() (adcc.ReferenceState property)
nuclear_total_charge (libadcc.ReferenceState attribute)
nuclear_total_charge() (adcc.ReferenceState property)
O
occupation_f (libadcc.HartreeFockSolution_i attribute)
OneParticleOperator (class in adcc)
(class in libadcc)
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_strengths (adcc.ExcitedStates attribute)
P
pagefile_directory (libadcc.AdcMemory attribute)
permutations (libadcc.Symmetry attribute)
permutations() (adcc.Symmetry property)
plot() (adcc.visualisation.ExcitationSpectrum 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)
property_method() (adcc.AdcMethod property)
R
real_type (C++ type)
ReferenceState (class in adcc)
,
[1]
(class in libadcc)
restricted (libadcc.HartreeFockSolution_i attribute)
(libadcc.MoSpaces attribute)
(libadcc.ReferenceState attribute)
restricted() (adcc.ReferenceState property)
rmatvec() (adcc.AdcMatrix method)
,
[1]
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)
(libadcc.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)
(libadcc.OneParticleOperator method)
setdefault() (adcc.AmplitudeVector method)
setup_point_group_table (C++ function)
shape (adcc.OneParticleOperator attribute)
(libadcc.MoIndexTranslation attribute)
(libadcc.OneParticleOperator attribute)
(libadcc.Symmetry attribute)
(libadcc.Tensor attribute)
shape() (adcc.Symmetry property)
(adcc.Tensor property)
shape_to_string (C++ function)
size (adcc.OneParticleOperator attribute)
(libadcc.OneParticleOperator attribute)
(libadcc.Tensor attribute)
size() (adcc.Tensor property)
space (libadcc.MoIndexTranslation attribute)
(libadcc.Symmetry attribute)
(libadcc.Tensor attribute)
space() (adcc.Symmetry property)
(adcc.Tensor property)
spin_block_maps (libadcc.Symmetry attribute)
spin_block_maps() (adcc.Symmetry property)
spin_blocks_forbidden (libadcc.Symmetry attribute)
spin_blocks_forbidden() (adcc.Symmetry property)
spin_multiplicity (libadcc.HartreeFockSolution_i attribute)
(libadcc.ReferenceState attribute)
spin_multiplicity() (adcc.ReferenceState property)
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)
state_diffdm() (adcc.ExcitedStates property)
(in module adcc.adc_pp)
state_diffdms (adcc.ExcitedStates attribute)
state_dipole_moment (adcc.ExcitedStates attribute)
state_dipole_moment() (adcc.ExcitedStates property)
state_dipole_moments (adcc.ExcitedStates attribute)
state_dm (adcc.ExcitedStates attribute)
state_dm() (adcc.ExcitedStates property)
state_dms (adcc.ExcitedStates attribute)
subspaces (libadcc.MoIndexTranslation attribute)
(libadcc.MoSpaces attribute)
(libadcc.Tensor attribute)
subspaces() (adcc.Tensor property)
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 (libadcc.Tensor attribute)
T() (adcc.Tensor property)
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.ReferenceState attribute)
(libadcc.ReferenceState attribute)
timer() (adcc.ReferenceState property)
to_ao_basis() (adcc.OneParticleOperator method)
(libadcc.OneParticleOperator method)
to_dataframe() (adcc.ExcitedStates method)
,
[1]
to_ndarray() (adcc.AdcMatrix method)
,
[1]
(adcc.OneParticleOperator method)
(adcc.Tensor method)
(libadcc.OneParticleOperator 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_moments (adcc.ExcitedStates attribute)
transition_dipole_moments_velocity (adcc.ExcitedStates attribute)
transition_dm (adcc.ExcitedStates attribute)
(adcc.State2States attribute)
transition_dm() (adcc.ExcitedStates property)
(in module adcc.adc_pp)
transition_dms (adcc.ExcitedStates 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)
Z
zeros_like() (adcc.AmplitudeVector method)
,
[1]
(adcc.Tensor method)
(in module adcc)
,
[1]
(libadcc.Tensor method)