adcc
0.15.2
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
adccore: C++ core library
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
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E
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F
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G
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H
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I
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L
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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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Z
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__authors__ (C++ function)
__components__ (C++ function)
__email__ (C++ function)
__features__ (C++ function)
__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)
adc2_i1 (libadcc.AdcIntermediates attribute)
adc2_i2 (libadcc.AdcIntermediates attribute)
adc2x() (in module adcc)
adc3() (in module adcc)
adc3_m11 (libadcc.AdcIntermediates attribute)
adc3_pia (libadcc.AdcIntermediates attribute)
adc3_pib (libadcc.AdcIntermediates attribute)
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.caching_policy
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.conjugate_gradient
module
adcc.solver.davidson
module
adcc.solver.power_method
module
adcc.visualisation
module
adcc::Adc0MatrixCore (C++ class)
adcc::Adc0MatrixCore::compute_apply_ss (C++ function)
adcc::Adc0MatrixCore::diagonal_s (C++ function)
adcc::Adc1MatrixCore (C++ class)
adcc::Adc1MatrixCore::compute_apply_ss (C++ function)
adcc::Adc1MatrixCore::diagonal_s (C++ function)
adcc::Adc2MatrixCore (C++ class)
adcc::Adc2MatrixCore::compute_apply_dd (C++ function)
adcc::Adc2MatrixCore::compute_apply_ds (C++ function)
adcc::Adc2MatrixCore::compute_apply_sd (C++ function)
adcc::Adc2MatrixCore::compute_apply_ss (C++ function)
adcc::Adc2MatrixCore::compute_matvec (C++ function)
adcc::Adc2MatrixCore::diagonal_d (C++ function)
adcc::Adc2MatrixCore::diagonal_s (C++ function)
adcc::Adc2xMatrixCore (C++ class)
adcc::Adc2xMatrixCore::compute_apply_dd (C++ function)
adcc::Adc2xMatrixCore::compute_matvec (C++ function)
adcc::Adc2xMatrixCore::diagonal_d (C++ function)
adcc::Adc3MatrixCore (C++ class)
adcc::Adc3MatrixCore::compute_apply_ds (C++ function)
adcc::Adc3MatrixCore::compute_apply_sd (C++ function)
adcc::Adc3MatrixCore::compute_apply_ss (C++ function)
adcc::Adc3MatrixCore::compute_matvec (C++ function)
adcc::Adc3MatrixCore::diagonal_s (C++ function)
adcc::AdcGuessKind (C++ struct)
adcc::AdcGuessKind::irrep (C++ member)
adcc::AdcGuessKind::spin_block_symmetrisation (C++ member)
adcc::AdcGuessKind::spin_change (C++ member)
adcc::AdcGuessKind::spin_change_twice (C++ member)
adcc::AdcIntermediates (C++ class)
adcc::AdcIntermediates::adc2_i1_ptr (C++ member)
adcc::AdcIntermediates::adc2_i2_ptr (C++ member)
adcc::AdcIntermediates::adc3_m11_ptr (C++ member)
adcc::AdcIntermediates::adc3_pia_ptr (C++ member)
adcc::AdcIntermediates::adc3_pib_ptr (C++ member)
adcc::AdcIntermediates::compute_adc2_i1 (C++ function)
adcc::AdcIntermediates::compute_adc2_i2 (C++ function)
adcc::AdcIntermediates::compute_adc3_m11 (C++ function)
adcc::AdcIntermediates::compute_adc3_pia (C++ function)
adcc::AdcIntermediates::compute_adc3_pib (C++ function)
adcc::AdcIntermediates::compute_cv_p_oo (C++ function)
adcc::AdcIntermediates::compute_cv_p_ov (C++ function)
adcc::AdcIntermediates::compute_cv_p_vv (C++ function)
adcc::AdcIntermediates::compute_cvs_adc3_m11 (C++ function)
adcc::AdcIntermediates::cv_p_oo_ptr (C++ member)
adcc::AdcIntermediates::cv_p_ov_ptr (C++ member)
adcc::AdcIntermediates::cv_p_vv_ptr (C++ member)
adcc::AdcIntermediates::cvs_adc3_m11_ptr (C++ member)
adcc::AdcIntermediates::ground_state_ptr (C++ function)
adcc::AdcIntermediates::timer (C++ function)
adcc::AdcMatrix (C++ class)
adcc::AdcMatrix::AdcMatrix (C++ function)
adcc::AdcMatrix::block_spaces (C++ function)
adcc::AdcMatrix::blocks (C++ function)
adcc::AdcMatrix::compute_apply (C++ function)
adcc::AdcMatrix::compute_matvec (C++ function)
adcc::AdcMatrix::diagonal (C++ function)
adcc::AdcMatrix::get_intermediates_ptr (C++ function)
adcc::AdcMatrix::ground_state_ptr (C++ function)
adcc::AdcMatrix::has_block (C++ function)
adcc::AdcMatrix::is_core_valence_separated (C++ function)
adcc::AdcMatrix::method (C++ function)
adcc::AdcMatrix::mospaces_ptr (C++ function)
adcc::AdcMatrix::reference_state_ptr (C++ function)
adcc::AdcMatrix::set_intermediates_ptr (C++ function)
adcc::AdcMatrix::shape (C++ function)
adcc::AdcMatrix::timer (C++ function)
adcc::AdcMatrixCoreBase (C++ class)
adcc::AdcMatrixCoreBase::AdcMatrixCoreBase (C++ function)
adcc::AdcMatrixCoreBase::block_spaces (C++ function)
adcc::AdcMatrixCoreBase::blocks (C++ function)
adcc::AdcMatrixCoreBase::compute_apply (C++ function)
adcc::AdcMatrixCoreBase::compute_apply_dd (C++ function)
adcc::AdcMatrixCoreBase::compute_apply_ds (C++ function)
adcc::AdcMatrixCoreBase::compute_apply_sd (C++ function)
adcc::AdcMatrixCoreBase::compute_apply_ss (C++ function)
adcc::AdcMatrixCoreBase::compute_matvec (C++ function)
adcc::AdcMatrixCoreBase::diagonal (C++ function)
adcc::AdcMatrixCoreBase::diagonal_d (C++ function)
adcc::AdcMatrixCoreBase::diagonal_s (C++ function)
adcc::AdcMatrixCoreBase::get_intermediates_ptr (C++ function)
adcc::AdcMatrixCoreBase::ground_state_ptr (C++ function)
adcc::AdcMatrixCoreBase::has_block (C++ function)
,
[1]
adcc::AdcMatrixCoreBase::reference_state_ptr (C++ function)
adcc::AdcMatrixCoreBase::set_intermediates_ptr (C++ function)
adcc::AdcMatrixCoreBase::shape (C++ function)
adcc::AdcMatrixCoreBase::timer (C++ function)
adcc::AdcMatrixCoreSingles (C++ class)
adcc::AdcMatrixCoreSingles::AdcMatrixCoreBase (C++ function)
adcc::AdcMatrixCoreSingles::blocks (C++ function)
adcc::AdcMatrixCoreSingles::compute_apply_dd (C++ function)
adcc::AdcMatrixCoreSingles::compute_apply_ds (C++ function)
adcc::AdcMatrixCoreSingles::compute_apply_sd (C++ function)
adcc::AdcMatrixCoreSingles::compute_matvec (C++ function)
adcc::AdcMatrixCoreSingles::diagonal_d (C++ function)
adcc::AdcMatrixCoreSingles::has_block (C++ function)
adcc::AdcMatrixCoreSinglesDoubles (C++ class)
adcc::AdcMatrixCoreSinglesDoubles::AdcMatrixCoreBase (C++ function)
adcc::AdcMatrixCoreSinglesDoubles::blocks (C++ function)
adcc::AdcMatrixCoreSinglesDoubles::has_block (C++ function)
adcc::AdcMemory (C++ class)
adcc::AdcMemory::AdcMemory (C++ function)
,
[1]
adcc::AdcMemory::allocator (C++ function)
adcc::AdcMemory::contraction_batch_size (C++ function)
adcc::AdcMemory::initialise (C++ function)
adcc::AdcMemory::max_memory (C++ function)
adcc::AdcMemory::pagefile_directory (C++ function)
adcc::AdcMemory::set_contraction_batch_size (C++ function)
adcc::AdcMemory::tbs_param (C++ function)
adcc::AdcMemory::~AdcMemory (C++ function)
adcc::AlwaysCachePolicy (C++ class)
adcc::AmplitudeVector (C++ class)
adcc::AxisRange (C++ struct)
adcc::AxisRange::end (C++ function)
adcc::AxisRange::length (C++ function)
adcc::AxisRange::start (C++ function)
adcc::CachingPolicy_i (C++ struct)
adcc::CachingPolicy_i::should_cache (C++ function)
adcc::Component (C++ struct)
adcc::Component::authors (C++ member)
adcc::Component::description (C++ member)
adcc::Component::doi (C++ member)
adcc::Component::licence (C++ member)
adcc::Component::name (C++ member)
adcc::Component::version (C++ member)
adcc::Component::website (C++ member)
adcc::CvsAdc0MatrixCore (C++ class)
adcc::CvsAdc0MatrixCore::compute_apply_ss (C++ function)
adcc::CvsAdc0MatrixCore::diagonal_s (C++ function)
adcc::CvsAdc1MatrixCore (C++ class)
adcc::CvsAdc1MatrixCore::compute_apply_ss (C++ function)
adcc::CvsAdc1MatrixCore::diagonal_s (C++ function)
adcc::CvsAdc2MatrixCore (C++ class)
adcc::CvsAdc2MatrixCore::compute_apply_dd (C++ function)
adcc::CvsAdc2MatrixCore::compute_apply_ds (C++ function)
adcc::CvsAdc2MatrixCore::compute_apply_sd (C++ function)
adcc::CvsAdc2MatrixCore::compute_apply_ss (C++ function)
adcc::CvsAdc2MatrixCore::compute_matvec (C++ function)
adcc::CvsAdc2MatrixCore::diagonal_d (C++ function)
adcc::CvsAdc2MatrixCore::diagonal_s (C++ function)
adcc::CvsAdc2xMatrixCore (C++ class)
adcc::CvsAdc2xMatrixCore::compute_apply_dd (C++ function)
adcc::CvsAdc2xMatrixCore::compute_matvec (C++ function)
adcc::CvsAdc2xMatrixCore::diagonal_d (C++ function)
adcc::CvsAdc3MatrixCore (C++ class)
adcc::CvsAdc3MatrixCore::compute_apply_ds (C++ function)
adcc::CvsAdc3MatrixCore::compute_apply_sd (C++ function)
adcc::CvsAdc3MatrixCore::compute_apply_ss (C++ function)
adcc::CvsAdc3MatrixCore::compute_matvec (C++ function)
adcc::CvsAdc3MatrixCore::diagonal_s (C++ function)
adcc::CvsAdcMatrixCoreSingles (C++ class)
adcc::CvsAdcMatrixCoreSingles::block_spaces (C++ function)
adcc::CvsAdcMatrixCoreSingles::shape (C++ function)
adcc::CvsAdcMatrixCoreSinglesDoubles (C++ class)
adcc::CvsAdcMatrixCoreSinglesDoubles::block_spaces (C++ function)
adcc::CvsAdcMatrixCoreSinglesDoubles::shape (C++ function)
adcc::dimension_mismatch (C++ struct)
adcc::GenericAdcMatrixCoreSingles (C++ class)
adcc::GenericAdcMatrixCoreSingles::block_spaces (C++ function)
adcc::GenericAdcMatrixCoreSingles::shape (C++ function)
adcc::GenericAdcMatrixCoreSinglesDoubles (C++ class)
adcc::GenericAdcMatrixCoreSinglesDoubles::block_spaces (C++ function)
adcc::GenericAdcMatrixCoreSinglesDoubles::shape (C++ function)
adcc::HartreeFockSolution_i (C++ class)
adcc::HartreeFockSolution_i::backend (C++ function)
adcc::HartreeFockSolution_i::conv_tol (C++ function)
adcc::HartreeFockSolution_i::energy_scf (C++ function)
adcc::HartreeFockSolution_i::eri_ffff (C++ function)
adcc::HartreeFockSolution_i::eri_phys_asym_ffff (C++ function)
adcc::HartreeFockSolution_i::flush_cache (C++ function)
adcc::HartreeFockSolution_i::fock_ff (C++ function)
adcc::HartreeFockSolution_i::has_eri_phys_asym_ffff (C++ function)
adcc::HartreeFockSolution_i::n_bas (C++ function)
adcc::HartreeFockSolution_i::n_orbs (C++ function)
adcc::HartreeFockSolution_i::n_orbs_alpha (C++ function)
adcc::HartreeFockSolution_i::nuclear_multipole (C++ function)
adcc::HartreeFockSolution_i::occupation_f (C++ function)
adcc::HartreeFockSolution_i::orbcoeff_fb (C++ function)
adcc::HartreeFockSolution_i::orben_f (C++ function)
adcc::HartreeFockSolution_i::restricted (C++ function)
adcc::HartreeFockSolution_i::spin_multiplicity (C++ function)
adcc::HartreeFockSolution_i::~HartreeFockSolution_i (C++ function)
adcc::LazyMp (C++ struct)
adcc::LazyMp::caching_policy_ptr (C++ function)
adcc::LazyMp::df (C++ function)
adcc::LazyMp::energy_correction (C++ function)
adcc::LazyMp::has_core_occupied_space (C++ function)
adcc::LazyMp::LazyMp (C++ function)
,
[1]
adcc::LazyMp::mospaces_ptr (C++ function)
adcc::LazyMp::mp2_diffdm (C++ function)
adcc::LazyMp::mp2_diffdm_ptr (C++ function)
adcc::LazyMp::reference_state_ptr (C++ function)
adcc::LazyMp::set_caching_policy (C++ function)
adcc::LazyMp::set_t2 (C++ function)
adcc::LazyMp::t2 (C++ function)
adcc::LazyMp::t2eri (C++ function)
adcc::LazyMp::td2 (C++ function)
adcc::LazyMp::timer (C++ function)
adcc::MethodParsed (C++ struct)
adcc::MethodParsed::extended (C++ member)
adcc::MethodParsed::is_core_valence_separated (C++ member)
adcc::MoIndexTranslation (C++ class)
adcc::MoIndexTranslation::block_index_of (C++ function)
adcc::MoIndexTranslation::block_index_spatial_of (C++ function)
adcc::MoIndexTranslation::combine (C++ function)
,
[1]
adcc::MoIndexTranslation::full_index_of (C++ function)
adcc::MoIndexTranslation::hf_provider_index_of (C++ function)
adcc::MoIndexTranslation::inblock_index_of (C++ function)
adcc::MoIndexTranslation::map_range_to_hf_provider (C++ function)
adcc::MoIndexTranslation::MoIndexTranslation (C++ function)
,
[1]
adcc::MoIndexTranslation::mospaces_ptr (C++ function)
adcc::MoIndexTranslation::ndim (C++ function)
adcc::MoIndexTranslation::shape (C++ function)
adcc::MoIndexTranslation::space (C++ function)
adcc::MoIndexTranslation::spin_of (C++ function)
adcc::MoIndexTranslation::split (C++ function)
adcc::MoIndexTranslation::split_spin (C++ function)
adcc::MoIndexTranslation::subspaces (C++ function)
adcc::MoSpaces (C++ struct)
adcc::MoSpaces::adcmem_ptr (C++ function)
adcc::MoSpaces::has_core_occupied_space (C++ function)
adcc::MoSpaces::has_subspace (C++ function)
adcc::MoSpaces::irrep_totsym (C++ function)
adcc::MoSpaces::irreps (C++ member)
adcc::MoSpaces::libtensor_irrep_index (C++ function)
adcc::MoSpaces::map_block_irrep (C++ member)
adcc::MoSpaces::map_block_spin (C++ member)
adcc::MoSpaces::map_block_start (C++ member)
adcc::MoSpaces::map_index_hf_provider (C++ member)
adcc::MoSpaces::MoSpaces (C++ function)
adcc::MoSpaces::n_orbs (C++ function)
adcc::MoSpaces::n_orbs_alpha (C++ function)
adcc::MoSpaces::n_orbs_beta (C++ function)
adcc::MoSpaces::point_group (C++ member)
adcc::MoSpaces::restricted (C++ member)
adcc::MoSpaces::subspace_name (C++ function)
adcc::MoSpaces::subspaces (C++ member)
adcc::MoSpaces::subspaces_occupied (C++ member)
adcc::MoSpaces::subspaces_virtual (C++ member)
adcc::not_implemented_error (C++ struct)
adcc::OneParticleOperator (C++ struct)
adcc::OneParticleOperator::block (C++ function)
adcc::OneParticleOperator::blocks (C++ function)
adcc::OneParticleOperator::blocks_nonzero (C++ function)
adcc::OneParticleOperator::cartesian_transform (C++ function)
adcc::OneParticleOperator::copy (C++ function)
adcc::OneParticleOperator::export_to (C++ function)
adcc::OneParticleOperator::has_block (C++ function)
adcc::OneParticleOperator::is_symmetric (C++ function)
adcc::OneParticleOperator::is_zero_block (C++ function)
adcc::OneParticleOperator::ndim (C++ function)
adcc::OneParticleOperator::OneParticleOperator (C++ function)
adcc::OneParticleOperator::operator[] (C++ function)
adcc::OneParticleOperator::orbital_subspaces (C++ function)
adcc::OneParticleOperator::set_block (C++ function)
adcc::OneParticleOperator::set_zero_block (C++ function)
,
[1]
adcc::OneParticleOperator::shape (C++ function)
adcc::OneParticleOperator::size (C++ function)
adcc::OneParticleOperator::to_ao_basis (C++ function)
,
[1]
adcc::RangeMapping (C++ struct)
adcc::RangeMapping::from (C++ function)
adcc::RangeMapping::to (C++ function)
adcc::RecordTime (C++ class)
adcc::RecordTime::RecordTime (C++ function)
adcc::RecordTime::task (C++ member)
adcc::RecordTime::timer (C++ member)
adcc::ReferenceState (C++ class)
adcc::ReferenceState::backend (C++ function)
adcc::ReferenceState::cached_eri_blocks (C++ function)
adcc::ReferenceState::cached_fock_blocks (C++ function)
adcc::ReferenceState::conv_tol (C++ function)
adcc::ReferenceState::energy_scf (C++ function)
adcc::ReferenceState::eri (C++ function)
adcc::ReferenceState::flush_hf_cache (C++ function)
adcc::ReferenceState::fock (C++ function)
adcc::ReferenceState::has_core_occupied_space (C++ function)
adcc::ReferenceState::import_all (C++ function)
adcc::ReferenceState::irreducible_representation (C++ function)
adcc::ReferenceState::mospaces_ptr (C++ function)
adcc::ReferenceState::n_alpha (C++ function)
adcc::ReferenceState::n_beta (C++ function)
adcc::ReferenceState::n_orbs (C++ function)
adcc::ReferenceState::n_orbs_alpha (C++ function)
adcc::ReferenceState::n_orbs_beta (C++ function)
adcc::ReferenceState::nuclear_multipole (C++ function)
adcc::ReferenceState::orbital_coefficients (C++ function)
adcc::ReferenceState::orbital_coefficients_alpha (C++ function)
adcc::ReferenceState::orbital_coefficients_beta (C++ function)
adcc::ReferenceState::orbital_energies (C++ function)
adcc::ReferenceState::restricted (C++ function)
adcc::ReferenceState::set_cached_eri_blocks (C++ function)
adcc::ReferenceState::set_cached_fock_blocks (C++ function)
adcc::ReferenceState::spin_multiplicity (C++ function)
adcc::ReferenceState::timer (C++ function)
adcc::SimpleRange (C++ struct)
adcc::SimpleRange::axis (C++ function)
adcc::SimpleRange::ends (C++ function)
adcc::SimpleRange::lasts (C++ function)
adcc::SimpleRange::ndim (C++ function)
adcc::SimpleRange::push_axis (C++ function)
adcc::SimpleRange::SimpleRange (C++ function)
,
[1]
,
[2]
adcc::SimpleRange::starts (C++ function)
adcc::Symmetry (C++ class)
adcc::Symmetry::adcmem_ptr (C++ function)
adcc::Symmetry::axes (C++ function)
adcc::Symmetry::clear (C++ function)
adcc::Symmetry::clear_irreps_allowed (C++ function)
adcc::Symmetry::clear_permutations (C++ function)
adcc::Symmetry::clear_spin_block_maps (C++ function)
adcc::Symmetry::clear_spin_blocks_forbidden (C++ function)
adcc::Symmetry::empty (C++ function)
adcc::Symmetry::has_irreps_allowed (C++ function)
adcc::Symmetry::has_permutations (C++ function)
adcc::Symmetry::has_spin_block_maps (C++ function)
adcc::Symmetry::has_spin_blocks_forbidden (C++ function)
adcc::Symmetry::irreps_allowed (C++ function)
adcc::Symmetry::mospaces_ptr (C++ function)
adcc::Symmetry::ndim (C++ function)
adcc::Symmetry::permutations (C++ function)
adcc::Symmetry::permutations_parsed (C++ function)
adcc::Symmetry::set_irreps_allowed (C++ function)
adcc::Symmetry::set_permutations (C++ function)
adcc::Symmetry::set_spin_block_maps (C++ function)
adcc::Symmetry::set_spin_blocks_forbidden (C++ function)
adcc::Symmetry::shape (C++ function)
adcc::Symmetry::space (C++ function)
adcc::Symmetry::spin_block_maps (C++ function)
adcc::Symmetry::spin_blocks_forbidden (C++ function)
adcc::Symmetry::subspaces (C++ function)
adcc::Symmetry::Symmetry (C++ function)
,
[1]
adcc::Tensor (C++ class)
adcc::Tensor::adcmem_ptr (C++ function)
adcc::Tensor::add (C++ function)
adcc::Tensor::add_linear_combination (C++ function)
adcc::Tensor::antisymmetrise (C++ function)
adcc::Tensor::axes (C++ function)
adcc::Tensor::copy (C++ function)
adcc::Tensor::describe_expression (C++ function)
adcc::Tensor::describe_symmetry (C++ function)
adcc::Tensor::diagonal (C++ function)
adcc::Tensor::direct_sum (C++ function)
adcc::Tensor::divide (C++ function)
adcc::Tensor::dot (C++ function)
adcc::Tensor::empty_like (C++ function)
adcc::Tensor::evaluate (C++ function)
adcc::Tensor::export_to (C++ function)
,
[1]
adcc::Tensor::fill (C++ function)
adcc::Tensor::flags (C++ function)
adcc::Tensor::get_element (C++ function)
adcc::Tensor::import_from (C++ function)
,
[1]
,
[2]
adcc::Tensor::is_element_allowed (C++ function)
adcc::Tensor::is_mutable (C++ function)
adcc::Tensor::multiply (C++ function)
adcc::Tensor::ndim (C++ function)
adcc::Tensor::needs_evaluation (C++ function)
adcc::Tensor::nosym_like (C++ function)
adcc::Tensor::ones_like (C++ function)
adcc::Tensor::scale (C++ function)
adcc::Tensor::select_n_absmax (C++ function)
adcc::Tensor::select_n_absmin (C++ function)
adcc::Tensor::select_n_max (C++ function)
adcc::Tensor::select_n_min (C++ function)
adcc::Tensor::set_element (C++ function)
adcc::Tensor::set_immutable (C++ function)
adcc::Tensor::set_mask (C++ function)
adcc::Tensor::set_random (C++ function)
adcc::Tensor::shape (C++ function)
adcc::Tensor::size (C++ function)
adcc::Tensor::space (C++ function)
adcc::Tensor::subspaces (C++ function)
adcc::Tensor::symmetrise (C++ function)
adcc::Tensor::Tensor (C++ function)
adcc::Tensor::tensordot (C++ function)
adcc::Tensor::trace (C++ function)
adcc::Tensor::transpose (C++ function)
adcc::Tensor::zeros_like (C++ function)
adcc::TensorImpl (C++ class)
adcc::TensorImpl::add (C++ function)
adcc::TensorImpl::add_linear_combination (C++ function)
adcc::TensorImpl::antisymmetrise (C++ function)
adcc::TensorImpl::copy (C++ function)
adcc::TensorImpl::describe_expression (C++ function)
adcc::TensorImpl::describe_symmetry (C++ function)
adcc::TensorImpl::diagonal (C++ function)
adcc::TensorImpl::direct_sum (C++ function)
adcc::TensorImpl::divide (C++ function)
adcc::TensorImpl::dot (C++ function)
,
[1]
adcc::TensorImpl::empty_like (C++ function)
adcc::TensorImpl::evaluate (C++ function)
adcc::TensorImpl::export_to (C++ function)
,
[1]
,
[2]
adcc::TensorImpl::expression_ptr (C++ function)
adcc::TensorImpl::get_element (C++ function)
adcc::TensorImpl::import_from (C++ function)
,
[1]
,
[2]
,
[3]
,
[4]
adcc::TensorImpl::is_element_allowed (C++ function)
adcc::TensorImpl::is_mutable (C++ function)
adcc::TensorImpl::libtensor_ptr (C++ function)
adcc::TensorImpl::multiply (C++ function)
adcc::TensorImpl::needs_evaluation (C++ function)
adcc::TensorImpl::nosym_like (C++ function)
adcc::TensorImpl::operator libtensor::btensor<N, scalar_type>& (C++ function)
adcc::TensorImpl::scale (C++ function)
adcc::TensorImpl::select_n_absmax (C++ function)
adcc::TensorImpl::select_n_absmin (C++ function)
adcc::TensorImpl::select_n_max (C++ function)
adcc::TensorImpl::select_n_min (C++ function)
adcc::TensorImpl::set_element (C++ function)
adcc::TensorImpl::set_immutable (C++ function)
adcc::TensorImpl::set_mask (C++ function)
adcc::TensorImpl::set_random (C++ function)
adcc::TensorImpl::symmetrise (C++ function)
adcc::TensorImpl::tensordot (C++ function)
adcc::TensorImpl::TensorImpl (C++ function)
adcc::TensorImpl::trace (C++ function)
adcc::TensorImpl::transpose (C++ function)
adcc::TensorOrScalar (C++ struct)
adcc::ThreadPool (C++ class)
adcc::ThreadPool::n_running (C++ function)
adcc::ThreadPool::n_total (C++ function)
adcc::ThreadPool::reinit (C++ function)
adcc::ThreadPool::ThreadPool (C++ function)
,
[1]
adcc::Timer (C++ class)
adcc::Timer::intervals (C++ member)
adcc::Timer::now (C++ function)
adcc::Timer::start (C++ function)
adcc::Timer::start_times (C++ member)
adcc::Timer::stop (C++ function)
adcc::Timer::time_construction (C++ member)
adcc::Timer::Timer (C++ function)
adcc::version (C++ struct)
adcc::version::is_debug (C++ function)
adcc::version::major_part (C++ function)
adcc::version::minor_part (C++ function)
adcc::version::patch_part (C++ function)
adcc::version::version_string (C++ function)
AdcGuessKind (class in libadcc)
AdcIntermediates (class in libadcc)
AdcMatrix (class in adcc)
,
[1]
(class in libadcc)
AdcMatrixlike (class in adcc)
AdcMemory (class in libadcc)
AdcMethod (class in adcc)
,
[1]
add (C++ function)
add_linear_combination (C++ function)
allocator (libadcc.AdcMemory attribute)
amplitude_vector_enforce_spin_kind (C++ function)
amplitude_vector_enforce_spin_kind() (in module libadcc)
AmplitudeVector (class in adcc)
,
[1]
(class in libadcc)
antisymmetrise (C++ function)
antisymmetrise() (adcc.Tensor method)
(libadcc.Tensor method)
argsort (C++ function)
,
[1]
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]
B
backend (libadcc.HartreeFockSolution_i attribute)
(libadcc.ReferenceState attribute)
backend() (adcc.ReferenceState property)
banner() (in module adcc)
,
[1]
block() (libadcc.OneParticleOperator method)
block_index_of() (libadcc.MoIndexTranslation method)
block_index_spatial_of() (libadcc.MoIndexTranslation method)
block_spaces() (adcc.AdcBlockView method)
(adcc.AdcMatrix method)
(adcc.AdcMatrixlike method)
(libadcc.AdcMatrix method)
blocks (adcc.AdcBlockView attribute)
(adcc.AdcMatrixlike attribute)
(adcc.AmplitudeVector attribute)
(libadcc.AdcMatrix attribute)
(libadcc.OneParticleOperator attribute)
blocks() (adcc.AdcMatrix property)
blocks_nonzero (libadcc.OneParticleOperator attribute)
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
CacheAllPolicy (class in adcc.caching_policy)
cached_eri_blocks (libadcc.ReferenceState attribute)
cached_eri_blocks() (adcc.ReferenceState property)
cached_fock_blocks (libadcc.ReferenceState attribute)
cached_fock_blocks() (adcc.ReferenceState property)
CachingPolicy_i (class in libadcc)
cartesian_transform (libadcc.OneParticleOperator attribute)
cis() (in module adcc)
clear() (adcc.Symmetry method)
(libadcc.Symmetry method)
combine() (libadcc.MoIndexTranslation method)
compute_apply() (adcc.AdcBlockView method)
(adcc.AdcMatrix method)
(adcc.AdcMatrixlike method)
(libadcc.AdcMatrix method)
compute_gs2state_optdm (C++ function)
compute_gs2state_optdm() (in module libadcc)
compute_matvec() (adcc.AdcBlockView method)
(adcc.AdcMatrix method)
,
[1]
(adcc.AdcMatrixlike method)
(libadcc.AdcMatrix method)
compute_modified_transition_moments (C++ function)
compute_modified_transition_moments() (in module libadcc)
compute_state2state_optdm (C++ function)
compute_state2state_optdm() (in module libadcc)
compute_state_diffdm (C++ function)
compute_state_diffdm() (in module libadcc)
conjugate_gradient() (in module adcc.solver.conjugate_gradient)
construct_blocks (C++ function)
construct_symmetrisation_for_blocks() (adcc.AdcMatrix method)
(adcc.AdcMatrixlike method)
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)
cross_section (adcc.ExcitedStates attribute)
cross_section() (adcc.ExcitedStates property)
cv_p_oo (libadcc.AdcIntermediates attribute)
cv_p_ov (libadcc.AdcIntermediates attribute)
cv_p_vv (libadcc.AdcIntermediates 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)
cvs_adc3_m11 (libadcc.AdcIntermediates attribute)
D
DataHfProvider (class in adcc)
,
[1]
davidson_iterations() (in module adcc.solver.davidson)
default_print() (in module adcc.solver.davidson)
(in module adcc.solver.power_method)
DefaultCachingPolicy (class in adcc)
(class in adcc.caching_policy)
dense_basis() (adcc.AdcMatrix method)
(adcc.AdcMatrixlike method)
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)
(libadcc.LazyMp method)
diagonal (C++ function)
diagonal() (adcc.AdcBlockView method)
(adcc.AdcMatrix method)
(adcc.AdcMatrixlike method)
(adcc.Tensor method)
(libadcc.AdcMatrix 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)
(libadcc.LazyMp method)
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.ExcitedStates attribute)
excitation_energy() (adcc.ExcitedStates property)
excitation_energy_uncorrected (adcc.ExcitedStates attribute)
excitation_energy_uncorrected() (adcc.ExcitedStates property)
excitation_property_keys (adcc.ExcitedStates attribute)
excitation_property_keys() (adcc.ExcitedStates property)
excitation_vector (adcc.ExcitedStates attribute)
excitation_vector() (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)
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)
from_cpp() (adcc.OneParticleOperator class method)
full_index_of() (libadcc.MoIndexTranslation method)
G
GatherStatisticsPolicy (class in adcc)
(class in adcc.caching_policy)
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)
ground_state (adcc.AdcMatrixlike attribute)
(libadcc.AdcMatrix attribute)
ground_state() (adcc.AdcMatrix property)
guess_from_previous() (in module adcc.solver.conjugate_gradient)
guess_symmetries (C++ function)
guess_symmetries() (in module adcc)
(in module libadcc)
guess_zero (C++ function)
guess_zero() (in module adcc)
(in module libadcc)
guesses_any() (in module adcc)
guesses_from_diagonal (C++ function)
guesses_from_diagonal() (in module libadcc)
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.AdcBlockView method)
(adcc.AdcMatrix method)
(adcc.AdcMatrixlike method)
(libadcc.AdcMatrix method)
(libadcc.OneParticleOperator method)
has_core_occupied_space (libadcc.LazyMp attribute)
(libadcc.MoSpaces attribute)
(libadcc.ReferenceState attribute)
has_core_occupied_space() (adcc.LazyMp property)
(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
intermediates (adcc.AdcMatrixlike attribute)
(libadcc.AdcMatrix attribute)
intermediates() (adcc.AdcMatrix property)
irreducible_representation (libadcc.ReferenceState attribute)
irreducible_representation() (adcc.ReferenceState property)
irrep (libadcc.AdcGuessKind attribute)
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_core_valence_separated (adcc.AdcMatrixlike attribute)
(libadcc.AdcMatrix attribute)
is_core_valence_separated() (adcc.AdcMatrix property)
is_element_allowed (C++ function)
is_mutable (C++ function)
is_symmetric (libadcc.OneParticleOperator attribute)
is_zero_block() (libadcc.OneParticleOperator method)
L
LazyMp (class in adcc)
,
[1]
(class in libadcc)
libadcc
module
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)
(adcc.AdcMatrixlike method)
max_memory (libadcc.AdcMemory attribute)
module
adcc
adcc.caching_policy
adcc.solver.conjugate_gradient
adcc.solver.davidson
adcc.solver.power_method
adcc.visualisation
libadcc
MoIndexTranslation (class in libadcc)
mospaces (adcc.AdcMatrixlike attribute)
(adcc.ReferenceState attribute)
MoSpaces (class in libadcc)
mospaces (libadcc.AdcMatrix attribute)
(libadcc.LazyMp attribute)
(libadcc.MoIndexTranslation attribute)
(libadcc.OneParticleOperator attribute)
(libadcc.ReferenceState attribute)
(libadcc.Symmetry attribute)
mospaces() (adcc.AdcMatrix property)
(adcc.LazyMp property)
(adcc.ReferenceState property)
(adcc.Symmetry property)
mp2_density (adcc.LazyMp attribute)
mp2_density() (adcc.LazyMp property)
mp2_diffdm (adcc.LazyMp attribute)
(libadcc.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 (adcc.AdcMatrixlike attribute)
(libadcc.MoIndexTranslation attribute)
(libadcc.OneParticleOperator attribute)
(libadcc.Symmetry attribute)
(libadcc.Tensor attribute)
ndim() (adcc.AdcMatrix property)
(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)
operator<< (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.ExcitedStates attribute)
oscillator_strength() (adcc.ExcitedStates property)
oscillator_strength_velocity (adcc.ExcitedStates attribute)
oscillator_strength_velocity() (adcc.ExcitedStates property)
oscillator_strengths (adcc.ExcitedStates attribute)
P
pagefile_directory (libadcc.AdcMemory attribute)
parse_method (C++ function)
permutations (libadcc.Symmetry attribute)
permutations() (adcc.Symmetry property)
plot() (adcc.visualisation.ExcitationSpectrum method)
plot_spectrum() (adcc.ExcitedStates method)
,
[1]
point_group (libadcc.MoSpaces attribute)
power_method() (in module adcc.solver.power_method)
property_method (adcc.AdcMethod attribute)
(adcc.ExcitedStates attribute)
property_method() (adcc.AdcMethod property)
(adcc.ExcitedStates property)
R
real_type (C++ type)
reference_state (adcc.AdcMatrixlike attribute)
(libadcc.AdcMatrix attribute)
(libadcc.LazyMp attribute)
reference_state() (adcc.AdcMatrix property)
(adcc.LazyMp property)
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)
(adcc.AdcMatrixlike method)
rotatory_strength (adcc.ExcitedStates attribute)
rotatory_strength() (adcc.ExcitedStates property)
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() (libadcc.OneParticleOperator method)
set_caching_policy() (adcc.LazyMp method)
(libadcc.LazyMp method)
set_element (C++ function)
set_from_ndarray() (adcc.Tensor method)
(libadcc.Tensor method)
set_from_tuple() (libadcc.AmplitudeVector 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_t2() (adcc.LazyMp method)
(libadcc.LazyMp method)
set_zero_block() (libadcc.OneParticleOperator method)
setup_point_group_table (C++ function)
shape (adcc.AdcBlockView attribute)
(adcc.AdcMatrixlike attribute)
(libadcc.AdcMatrix attribute)
(libadcc.MoIndexTranslation attribute)
(libadcc.OneParticleOperator attribute)
(libadcc.Symmetry attribute)
(libadcc.Tensor attribute)
shape() (adcc.AdcMatrix property)
(adcc.Symmetry property)
(adcc.Tensor property)
shape_to_string (C++ function)
should_cache() (adcc.caching_policy.CacheAllPolicy method)
(adcc.caching_policy.DefaultCachingPolicy method)
(adcc.caching_policy.GatherStatisticsPolicy method)
(adcc.DefaultCachingPolicy method)
(adcc.GatherStatisticsPolicy method)
(libadcc.CachingPolicy_i method)
size (adcc.ExcitedStates 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_block_symmetrisation (libadcc.AdcGuessKind attribute)
spin_blocks_forbidden (libadcc.Symmetry attribute)
spin_blocks_forbidden() (adcc.Symmetry property)
spin_change (libadcc.AdcGuessKind attribute)
spin_change_twice (libadcc.AdcGuessKind attribute)
spin_multiplicity (libadcc.HartreeFockSolution_i attribute)
(libadcc.ReferenceState attribute)
spin_multiplicity() (adcc.ReferenceState property)
spin_of() (libadcc.MoIndexTranslation method)
split() (libadcc.MoIndexTranslation method)
state_diffdm (adcc.ExcitedStates attribute)
state_diffdm() (adcc.ExcitedStates property)
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.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)
(libadcc.LazyMp method)
t2eri() (adcc.LazyMp method)
(libadcc.LazyMp method)
td2() (adcc.LazyMp method)
(libadcc.LazyMp method)
Tensor (class in adcc)
,
[1]
(class in libadcc)
tensor_block_size (libadcc.AdcMemory attribute)
tensordot (C++ function)
tensordot() (in module libadcc)
TensorImpl (C++ function)
,
[1]
timer (adcc.AdcMatrixlike attribute)
(adcc.ExcitedStates attribute)
(adcc.ReferenceState attribute)
(libadcc.AdcIntermediates attribute)
(libadcc.AdcMatrix attribute)
(libadcc.LazyMp attribute)
(libadcc.ReferenceState attribute)
timer() (adcc.AdcMatrix property)
(adcc.ExcitedStates property)
(adcc.LazyMp property)
(adcc.ReferenceState property)
to_ao_basis() (adcc.OneParticleOperator method)
(libadcc.OneParticleOperator method)
to_cpp() (adcc.AdcMatrix method)
,
[1]
(adcc.AdcMatrixlike method)
(adcc.AmplitudeVector method)
,
[1]
to_dataframe() (adcc.ExcitedStates method)
,
[1]
to_dense_matrix() (adcc.AdcMatrix method)
(adcc.AdcMatrixlike method)
to_ndarray() (adcc.Tensor method)
(libadcc.OneParticleOperator method)
(libadcc.Tensor method)
to_qcvars() (adcc.ExcitedStates method)
,
[1]
(adcc.LazyMp method)
,
[1]
(adcc.ReferenceState method)
,
[1]
to_tuple() (libadcc.AmplitudeVector method)
trace (C++ function)
trace() (in module libadcc)
transition_dipole_moment (adcc.ExcitedStates attribute)
transition_dipole_moment() (adcc.ExcitedStates property)
transition_dipole_moment_velocity (adcc.ExcitedStates attribute)
transition_dipole_moment_velocity() (adcc.ExcitedStates property)
transition_dipole_moments (adcc.ExcitedStates attribute)
transition_dipole_moments_velocity (adcc.ExcitedStates attribute)
transition_dm (adcc.ExcitedStates attribute)
transition_dm() (adcc.ExcitedStates property)
transition_dms (adcc.ExcitedStates attribute)
transition_magnetic_dipole_moment (adcc.ExcitedStates attribute)
transition_magnetic_dipole_moment() (adcc.ExcitedStates property)
transition_magnetic_dipole_moments (adcc.ExcitedStates attribute)
transpose (C++ function)
transpose() (adcc.Tensor method)
(in module adcc)
(libadcc.Tensor method)
Z
zeros_like() (adcc.AmplitudeVector method)
,
[1]
(adcc.Tensor method)
(in module adcc)
,
[1]
(libadcc.Tensor method)