adcc
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
_
|
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.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)
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]
ANTIHERMITIAN (adcc.OperatorSymmetry attribute)
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)
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]
block() (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_view() (adcc.AdcMatrix method)
,
[1]
blocks (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_true_residuals() (in module adcc.solver.lanczos)
construct_blocks (C++ function)
construct_symmetrisation_for_blocks() (adcc.AdcMatrix method)
,
[1]
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.Tensor method)
(adcc.visualisation.ExcitationSpectrum method)
(in module adcc)
,
[1]
(libadcc.Tensor method)
core_orbitals (adcc.MoSpaces attribute)
cross_section (adcc.ElectronicTransition attribute)
(adcc.Excitation 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_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)
density_2p (adcc.ReferenceState attribute)
(adcc.ReferenceState property)
density_2p() (adcc.LazyMp method)
describe() (adcc.ExcitedStates method)
,
[1]
(adcc.Symmetry method)
(libadcc.Symmetry method)
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)
diagonal (C++ function)
diagonal() (adcc.AdcMatrix method)
,
[1]
(adcc.Tensor method)
(libadcc.Tensor method)
DictHfProvider (class in adcc)
diffdm() (adcc.LazyMp method)
diffdm_2p() (adcc.LazyMp method)
dipole_moment (adcc.ReferenceState attribute)
(adcc.ReferenceState property)
dipole_moment() (adcc.LazyMp method)
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.Tensor method)
(in module adcc)
,
[1]
(in module libadcc)
(libadcc.Tensor method)
Excitation (class in adcc)
excitation_energy (adcc.State2States attribute)
excitation_energy_uncorrected (adcc.State2States attribute)
excitation_vector (adcc.State2States attribute)
excitations (adcc.ElectronicTransition attribute)
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)
,
[1]
(libadcc.HartreeFockProvider method)
fill_eri_phys_asym_ffff() (adcc.DataHfProvider method)
(adcc.HartreeFockProvider method)
,
[1]
(libadcc.HartreeFockProvider method)
fill_fock_ff() (adcc.DataHfProvider method)
(adcc.HartreeFockProvider method)
,
[1]
(libadcc.HartreeFockProvider method)
fill_occupation_f() (adcc.DataHfProvider method)
(adcc.HartreeFockProvider method)
,
[1]
(libadcc.HartreeFockProvider method)
fill_orbcoeff_fb() (adcc.DataHfProvider method)
(adcc.HartreeFockProvider method)
,
[1]
(libadcc.HartreeFockProvider method)
fill_orben_f() (adcc.DataHfProvider method)
(adcc.HartreeFockProvider method)
,
[1]
(libadcc.HartreeFockProvider method)
fill_pp_doubles_guesses() (in module libadcc)
first_order_dm_correction_2p() (adcc.LazyMp method)
flags (adcc.Tensor property)
(libadcc.Tensor attribute)
flush_cache() (adcc.HartreeFockProvider method)
,
[1]
(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 class method)
frozen_core (adcc.MoSpaces attribute)
frozen_virtual (adcc.MoSpaces attribute)
full_index_of() (libadcc.MoIndexTranslation method)
G
gauge_origin_to_xyz() (adcc.ReferenceState method)
(libadcc.ReferenceState method)
get() (adcc.AmplitudeVector method)
get_backend() (adcc.DataHfProvider method)
(adcc.HartreeFockProvider method)
,
[1]
(libadcc.HartreeFockProvider method)
get_conv_tol() (adcc.DataHfProvider method)
(adcc.HartreeFockProvider method)
,
[1]
(libadcc.HartreeFockProvider method)
get_element (C++ function)
get_energy_scf() (adcc.DataHfProvider method)
(adcc.HartreeFockProvider method)
,
[1]
(libadcc.HartreeFockProvider method)
get_n_bas() (adcc.DataHfProvider method)
(adcc.HartreeFockProvider method)
,
[1]
(libadcc.HartreeFockProvider method)
get_n_orbs_alpha() (adcc.DataHfProvider method)
(adcc.HartreeFockProvider method)
,
[1]
(libadcc.HartreeFockProvider method)
get_n_threads() (in module adcc)
(in module libadcc)
get_n_threads_total() (in module libadcc)
get_nuclear_multipole() (adcc.DataHfProvider method)
(adcc.HartreeFockProvider method)
,
[1]
(libadcc.HartreeFockProvider method)
get_restricted() (adcc.DataHfProvider method)
(adcc.HartreeFockProvider method)
,
[1]
(libadcc.HartreeFockProvider method)
get_spin_multiplicity() (adcc.DataHfProvider method)
(adcc.HartreeFockProvider method)
,
[1]
(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)
,
[1]
(class in libadcc)
HartreeFockSolution_i (class in libadcc)
has_core_occupied_space (adcc.LazyMp attribute)
(adcc.ReferenceState property)
(libadcc.MoSpaces attribute)
(libadcc.ReferenceState attribute)
has_eri_phys_asym_ffff() (adcc.HartreeFockProvider method)
,
[1]
(libadcc.HartreeFockProvider method)
has_eri_phys_asym_ffff_inner() (adcc.DataHfProvider method)
HERMITIAN (adcc.OperatorSymmetry attribute)
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)
IsrMethod (class in adcc)
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::gauge_origin_to_xyz (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::gauge_origin_to_xyz (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::dot (C++ function)
libadcc::TensorImpl::export_to (C++ function)
,
[1]
libadcc::TensorImpl::import_from (C++ function)
,
[1]
,
[2]
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
m_3_minus (adcc.LazyMp property)
m_3_plus (adcc.LazyMp property)
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_symmetry_triples (C++ function)
make_symmetry_triples() (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.LazyMp attribute)
(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)
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)
NOSYMMETRY (adcc.OperatorSymmetry attribute)
nuclear_dipole (adcc.ReferenceState property)
(libadcc.ReferenceState attribute)
nuclear_quadrupole() (adcc.ReferenceState method)
,
[1]
(libadcc.ReferenceState method)
nuclear_total_charge (adcc.ReferenceState property)
(libadcc.ReferenceState attribute)
O
occupation_f (libadcc.HartreeFockSolution_i attribute)
occupied_orbitals (adcc.MoSpaces attribute)
OneParticleDensity (class in adcc)
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)
OperatorSymmetry (class in adcc)
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_strength (adcc.ElectronicTransition attribute)
(adcc.Excitation attribute)
oscillator_strength_velocity (adcc.ElectronicTransition attribute)
(adcc.Excitation attribute)
P
pagefile_directory (libadcc.AdcMemory 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)
R
real_type (C++ type)
reference_state (adcc.LazyMp attribute)
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)
(adcc.Excitation attribute)
rotatory_strength_length() (adcc.ElectronicTransition method)
(adcc.Excitation method)
run_adc() (in module adcc)
,
[1]
S
scalar_type (C++ type)
scale (C++ function)
second_order_dm_correction() (adcc.LazyMp method)
second_order_dm_correction_2p() (adcc.LazyMp method)
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_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 adcc)
(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)
setdefault() (adcc.AmplitudeVector method)
setup_point_group_table (C++ function)
shape (adcc.Symmetry property)
(adcc.Tensor property)
(libadcc.MoIndexTranslation attribute)
(libadcc.Symmetry attribute)
(libadcc.Tensor attribute)
shape_to_string (C++ function)
sigma_inf_ov() (adcc.LazyMp method)
size (adcc.State2States 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)
ssq (adcc.ReferenceState attribute)
(adcc.ReferenceState property)
ssq() (adcc.LazyMp method)
state2state_transition_dm() (in module adcc.adc_pp)
State2States (class in adcc)
state_diffdm() (in module adcc.adc_pp)
state_diffdm_2p() (in module adcc.adc_pp)
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)
t2cc (adcc.LazyMp property)
t2eri() (adcc.LazyMp method)
t2oc (adcc.LazyMp property)
t2oo (adcc.LazyMp property)
td1() (adcc.LazyMp method)
,
[1]
td2() (adcc.LazyMp method)
,
[1]
td3() (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]
third_order_dm_correction() (adcc.LazyMp method)
,
[1]
timer (adcc.LazyMp attribute)
(adcc.ReferenceState attribute)
(adcc.ReferenceState property)
(libadcc.ReferenceState attribute)
to_ndarray() (adcc.AdcMatrix method)
,
[1]
(adcc.Tensor method)
(libadcc.Tensor method)
to_qcvars() (adcc.ExcitedStates method)
,
[1]
(adcc.LazyMp method)
,
[1]
(adcc.ReferenceState method)
,
[1]
to_str() (adcc.OperatorSymmetry method)
trace (C++ function)
trace() (in module libadcc)
transform_gauge_origin_to_xyz() (adcc.HartreeFockProvider method)
,
[1]
(libadcc.HartreeFockProvider method)
transition_dipole_moment (adcc.ElectronicTransition attribute)
(adcc.Excitation attribute)
transition_dipole_moment_velocity (adcc.ElectronicTransition attribute)
(adcc.Excitation attribute)
transition_dm (adcc.ElectronicTransition attribute)
(adcc.Excitation attribute)
(adcc.State2States attribute)
transition_dm() (in module adcc.adc_pp)
transition_dm_ao (adcc.Excitation attribute)
transition_magnetic_dipole_moment() (adcc.ElectronicTransition method)
(adcc.Excitation method)
transition_quadrupole_moment() (adcc.ElectronicTransition method)
(adcc.Excitation method)
transition_quadrupole_moment_velocity() (adcc.ElectronicTransition method)
(adcc.Excitation method)
transpose (C++ function)
transpose() (adcc.Tensor method)
(in module adcc)
(libadcc.Tensor method)
ts2() (adcc.LazyMp method)
,
[1]
ts2_cv() (adcc.LazyMp method)
,
[1]
ts2_ov() (adcc.LazyMp method)
,
[1]
tt2() (adcc.LazyMp method)
,
[1]
TwoParticleDensity (class in adcc)
TwoParticleOperator (class in adcc)
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)