adcc
0.13.1
Introduction
Installation
Performing calculations with adcc
Theoretical review of ADC methods
Advanced topics
Full adcc reference
Connecting host programs to adcc
Developer’s notes
The adccore C++ layer
Extra information
Publications and references
About this project
adcc
Docs
»
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
_
__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
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.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::__authors__ (C++ function)
adcc::__components__ (C++ function)
adcc::__email__ (C++ function)
adcc::__features__ (C++ function)
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++ class)
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::AdcMatrixCoreSingles (C++ class)
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::blocks (C++ function)
adcc::AdcMatrixCoreSinglesDoubles::has_block (C++ function)
adcc::AdcMemory (C++ class)
adcc::AdcMemory::AdcMemory (C++ function)
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[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::amplitude_vector_enforce_spin_kind (C++ function)
adcc::AmplitudeVector (C++ class)
adcc::argsort (C++ function)
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[1]
adcc::as_btensor (C++ function)
adcc::as_btensor_ptr (C++ function)
adcc::as_lt_symmetry (C++ function)
adcc::asbt1 (C++ function)
adcc::asbt2 (C++ function)
adcc::asbt3 (C++ function)
adcc::asbt4 (C++ function)
adcc::AxisInfo (C++ class)
adcc::AxisInfo::block_starts (C++ member)
adcc::AxisInfo::has_spin (C++ function)
adcc::AxisInfo::n_orbs_alpha (C++ member)
adcc::AxisInfo::n_orbs_beta (C++ member)
adcc::AxisRange (C++ class)
adcc::AxisRange::end (C++ function)
adcc::AxisRange::length (C++ function)
adcc::AxisRange::start (C++ function)
adcc::bispace_product (C++ function)
adcc::CachingPolicy_i (C++ class)
adcc::CachingPolicy_i::should_cache (C++ function)
adcc::Component (C++ class)
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::compute_gs2state_optdm (C++ function)
adcc::compute_modified_transition_moments (C++ function)
adcc::compute_state2state_optdm (C++ function)
adcc::compute_state_diffdm (C++ function)
adcc::construct_blocks (C++ function)
adcc::construct_contraction_output_permutation (C++ function)
adcc::contract (C++ function)
adcc::ContractionIndices (C++ class)
adcc::ContractionIndices::all (C++ member)
adcc::ContractionIndices::contracted_tensor_axes (C++ function)
adcc::ContractionIndices::contraction (C++ member)
adcc::ContractionIndices::first (C++ member)
adcc::ContractionIndices::is_contraction_index (C++ function)
adcc::ContractionIndices::is_result_index (C++ function)
adcc::ContractionIndices::result (C++ member)
adcc::ContractionIndices::second (C++ member)
adcc::ContractionIndices::trace (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::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::guess_symmetries (C++ function)
adcc::guess_zero (C++ function)
adcc::guesses_from_diagonal (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::IdedBispace (C++ class)
adcc::IdedBispace::spaces (C++ member)
adcc::IdedBispace::spaces_string (C++ function)
adcc::LazyMp (C++ class)
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)
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[1]
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[2]
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::LazyMp::to_ctx (C++ function)
adcc::make_bispace (C++ function)
adcc::make_block_starts (C++ function)
adcc::make_symmetry_eri (C++ function)
adcc::make_symmetry_operator (C++ function)
adcc::make_symmetry_operator_basis (C++ function)
adcc::make_symmetry_orbital_coefficients (C++ function)
adcc::make_symmetry_orbital_energies (C++ function)
adcc::make_tensor_empty (C++ function)
adcc::make_tensor_zero (C++ function)
adcc::MethodParsed (C++ class)
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)
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[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)
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[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++ class)
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)
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[1]
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::MoSpaces::to_ctx (C++ function)
adcc::OneParticleOperator (C++ class)
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)
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[1]
adcc::OneParticleOperator::operator[] (C++ function)
adcc::OneParticleOperator::orbital_subspaces (C++ function)
adcc::OneParticleOperator::set_block (C++ function)
adcc::OneParticleOperator::set_zero_block (C++ function)
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[1]
adcc::OneParticleOperator::shape (C++ function)
adcc::OneParticleOperator::size (C++ function)
adcc::OneParticleOperator::to_ao_basis (C++ function)
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[1]
adcc::OneParticleOperator::to_ctx (C++ function)
adcc::operator<< (C++ function)
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[1]
adcc::parse_method (C++ function)
adcc::RangeMapping (C++ class)
adcc::RangeMapping::from (C++ function)
adcc::RangeMapping::to (C++ function)
adcc::real_type (C++ type)
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::ReferenceState::to_ctx (C++ function)
adcc::scalar_type (C++ type)
adcc::setup_point_group_table (C++ function)
adcc::shape_to_string (C++ function)
adcc::SimpleRange (C++ class)
adcc::SimpleRange::ends (C++ function)
adcc::SimpleRange::SimpleRange (C++ function)
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[1]
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[2]
adcc::Symmetry (C++ class)
adcc::Symmetry::adcmem_ptr (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::extra_axes (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)
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[1]
adcc::Tensor (C++ class)
adcc::Tensor::adcmem_ptr (C++ function)
adcc::Tensor::add (C++ function)
adcc::Tensor::antisymmetrise_to (C++ function)
adcc::Tensor::contract (C++ function)
adcc::Tensor::contract_to (C++ function)
adcc::Tensor::copy (C++ function)
adcc::Tensor::copy_to (C++ function)
adcc::Tensor::describe_symmetry (C++ function)
adcc::Tensor::divide_to (C++ function)
adcc::Tensor::dot (C++ function)
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[1]
adcc::Tensor::empty_like (C++ function)
adcc::Tensor::export_to (C++ function)
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[1]
adcc::Tensor::get_element (C++ function)
adcc::Tensor::import_from (C++ function)
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[1]
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[2]
adcc::Tensor::is_element_allowed (C++ function)
adcc::Tensor::is_mutable (C++ function)
adcc::Tensor::multiply_to (C++ function)
adcc::Tensor::ndim (C++ function)
adcc::Tensor::nosym_like (C++ function)
adcc::Tensor::ones_like (C++ function)
adcc::Tensor::print (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::symmetrise_to (C++ function)
adcc::Tensor::Tensor (C++ function)
adcc::Tensor::trace (C++ function)
adcc::Tensor::transpose (C++ function)
,
[1]
adcc::Tensor::zeros_like (C++ function)
adcc::TensorImpl (C++ class)
adcc::TensorImpl::add (C++ function)
adcc::TensorImpl::antisymmetrise_to (C++ function)
adcc::TensorImpl::contract (C++ function)
adcc::TensorImpl::contract_to (C++ function)
adcc::TensorImpl::copy_to (C++ function)
adcc::TensorImpl::describe_symmetry (C++ function)
adcc::TensorImpl::divide_to (C++ function)
adcc::TensorImpl::dot (C++ function)
adcc::TensorImpl::empty_like (C++ function)
adcc::TensorImpl::export_to (C++ function)
adcc::TensorImpl::get_element (C++ function)
adcc::TensorImpl::import_from (C++ function)
,
[1]
adcc::TensorImpl::is_element_allowed (C++ function)
adcc::TensorImpl::is_mutable (C++ function)
adcc::TensorImpl::libtensor_ptr (C++ function)
adcc::TensorImpl::multiply_to (C++ function)
adcc::TensorImpl::ndim (C++ function)
adcc::TensorImpl::nosym_like (C++ function)
adcc::TensorImpl::ones_like (C++ function)
adcc::TensorImpl::operator libtensor::btensor<N, scalar_type>& (C++ function)
adcc::TensorImpl::print (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::shape (C++ function)
adcc::TensorImpl::size (C++ function)
adcc::TensorImpl::symmetrise_to (C++ function)
adcc::TensorImpl::TensorImpl (C++ function)
adcc::TensorImpl::trace (C++ function)
adcc::TensorImpl::transpose (C++ function)
adcc::TensorImpl::zeros_like (C++ function)
adcc::ThreadPool (C++ class)
adcc::ThreadPool::n_cores (C++ function)
adcc::ThreadPool::n_threads (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++ class)
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)
adcc::wrap_libtensor (C++ function)
AdcMatrix (class in adcc)
AdcMethod (class in adcc)
add() (in module adcc)
add_linear_combination() (adcc.AmplitudeVector method)
(adcc.Tensor method)
AmplitudeVector (class in adcc)
antisymmetrise_to() (adcc.Tensor method)
at_level() (adcc.AdcMethod method)
available_methods (adcc.AdcMethod attribute)
B
backend (adcc.ReferenceState attribute)
banner() (in module adcc)
block_spaces() (adcc.AdcMatrix method)
blocks (adcc.AdcMatrix attribute)
broaden_lines() (adcc.visualisation.ExcitationSpectrum method)
C
cached_eri_blocks (adcc.ReferenceState attribute)
cached_fock_blocks (adcc.ReferenceState attribute)
clear() (adcc.Symmetry method)
compute_apply() (adcc.AdcMatrix method)
compute_matvec() (adcc.AdcMatrix method)
compute_modified_transition_moments() (in module adcc.modified_transition_moments)
conjugate_gradient() (in module adcc.solver.conjugate_gradient)
construct_symmetrisation_for_blocks() (adcc.AdcMatrix method)
contract() (in module adcc)
conv_tol (adcc.ReferenceState attribute)
copy() (adcc.AmplitudeVector method)
(adcc.Tensor method)
(adcc.visualisation.ExcitationSpectrum method)
(in module adcc)
copy_to() (adcc.Tensor method)
D
DataHfProvider (class in adcc)
davidson_iterations() (in module adcc.solver.davidson)
default_print() (in module adcc.solver.davidson)
(in module adcc.solver.power_method)
dense_basis() (adcc.AdcMatrix method)
density (adcc.ReferenceState attribute)
density() (adcc.LazyMp method)
describe() (adcc.ExcitedStates method)
(adcc.Symmetry method)
describe_symmetry() (adcc.Tensor method)
df() (adcc.LazyMp method)
diagonal() (adcc.AdcMatrix method)
dipole_moment (adcc.ReferenceState attribute)
dipole_moment() (adcc.LazyMp method)
divide() (in module adcc)
dot() (adcc.AmplitudeVector method)
(adcc.Tensor method)
(in module adcc)
E
eigsh() (in module adcc.solver.davidson)
empty (adcc.Symmetry attribute)
empty_like() (adcc.AmplitudeVector method)
(adcc.Tensor method)
(in module adcc)
energy_correction() (adcc.LazyMp method)
energy_scf (adcc.ReferenceState attribute)
eri() (adcc.ReferenceState method)
ExcitationSpectrum (class in adcc.visualisation)
ExcitedStates (class in adcc)
F
fill_eri_ffff() (adcc.HartreeFockProvider method)
fill_eri_phys_asym_ffff() (adcc.HartreeFockProvider method)
fill_fock_ff() (adcc.HartreeFockProvider method)
fill_occupation_f() (adcc.HartreeFockProvider method)
fill_orbcoeff_fb() (adcc.HartreeFockProvider method)
fill_orben_f() (adcc.HartreeFockProvider method)
flush_cache() (adcc.HartreeFockProvider method)
flush_hf_cache() (adcc.ReferenceState method)
fock() (adcc.ReferenceState method)
G
get_conv_tol() (adcc.HartreeFockProvider method)
get_energy_scf() (adcc.HartreeFockProvider method)
get_n_bas() (adcc.HartreeFockProvider method)
get_n_orbs_alpha() (adcc.HartreeFockProvider method)
get_nuclear_multipole() (adcc.HartreeFockProvider method)
get_restricted() (adcc.HartreeFockProvider method)
get_spin_multiplicity() (adcc.HartreeFockProvider method)
ground_state (adcc.AdcMatrix attribute)
H
HartreeFockProvider (class in adcc)
has_block() (adcc.AdcMatrix method)
has_core_occupied_space (adcc.LazyMp attribute)
(adcc.ReferenceState attribute)
has_eri_phys_asym_ffff() (adcc.HartreeFockProvider method)
I
import_all() (adcc.ReferenceState method)
intermediates (adcc.AdcMatrix attribute)
irreducible_representation (adcc.ReferenceState attribute)
irreps_allowed (adcc.Symmetry attribute)
is_allowed() (adcc.Tensor method)
is_core_valence_separated (adcc.AdcMatrix attribute)
L
LazyMp (class in adcc)
linear_combination() (in module adcc)
M
matvec() (adcc.AdcMatrix method)
mospaces (adcc.AdcMatrix attribute)
(adcc.LazyMp attribute)
(adcc.ReferenceState attribute)
(adcc.Symmetry attribute)
mp2_density (adcc.LazyMp attribute)
mp2_diffdm (adcc.LazyMp attribute)
mp2_dipole_moment (adcc.LazyMp attribute)
multiply() (in module adcc)
mutable (adcc.Tensor attribute)
N
n_alpha (adcc.ReferenceState attribute)
n_beta (adcc.ReferenceState attribute)
n_orbs (adcc.ReferenceState attribute)
n_orbs_alpha (adcc.ReferenceState attribute)
n_orbs_beta (adcc.ReferenceState attribute)
name (adcc.AdcMethod attribute)
ndim (adcc.AdcMatrix attribute)
(adcc.Symmetry attribute)
(adcc.Tensor attribute)
nosym_like() (adcc.AmplitudeVector method)
(adcc.Tensor method)
(in module adcc)
nuclear_dipole (adcc.ReferenceState attribute)
nuclear_total_charge (adcc.ReferenceState attribute)
O
ones_like() (adcc.AmplitudeVector method)
(adcc.Tensor method)
(in module adcc)
orbital_coefficients() (adcc.ReferenceState method)
orbital_coefficients_alpha() (adcc.ReferenceState method)
orbital_coefficients_beta() (adcc.ReferenceState method)
orbital_energies() (adcc.ReferenceState method)
oscillator_strengths (adcc.ExcitedStates attribute)
P
permutations (adcc.Symmetry attribute)
plot() (adcc.visualisation.ExcitationSpectrum method)
plot_spectrum() (adcc.ExcitedStates method)
power_method() (in module adcc.solver.power_method)
property_method (adcc.AdcMethod attribute)
(adcc.ExcitedStates attribute)
R
reference_state (adcc.AdcMatrix attribute)
(adcc.LazyMp attribute)
ReferenceState (class in adcc)
restricted (adcc.ReferenceState attribute)
rmatvec() (adcc.AdcMatrix method)
run_adc() (in module adcc)
S
select_n_absmax() (adcc.Tensor method)
select_n_absmin() (adcc.Tensor method)
select_n_max() (adcc.Tensor method)
select_n_min() (adcc.Tensor method)
set_caching_policy() (adcc.LazyMp method)
set_from_ndarray() (adcc.Tensor method)
set_immutable() (adcc.Tensor method)
set_mask() (adcc.Tensor method)
set_random() (adcc.Tensor method)
set_t2() (adcc.LazyMp method)
shape (adcc.AdcMatrix attribute)
(adcc.Symmetry attribute)
(adcc.Tensor attribute)
size (adcc.Tensor attribute)
space (adcc.Symmetry attribute)
spin_block_maps (adcc.Symmetry attribute)
spin_blocks_forbidden (adcc.Symmetry attribute)
spin_multiplicity (adcc.ReferenceState attribute)
state_diffdms (adcc.ExcitedStates attribute)
state_dipole_moments (adcc.ExcitedStates attribute)
state_dms (adcc.ExcitedStates attribute)
subtract() (in module adcc)
symmetrise_to() (adcc.Tensor method)
Symmetry (class in adcc)
T
t2() (adcc.LazyMp method)
t2eri() (adcc.LazyMp method)
td2() (adcc.LazyMp method)
Tensor (class in adcc)
timer (adcc.AdcMatrix attribute)
(adcc.ExcitedStates attribute)
(adcc.LazyMp attribute)
(adcc.ReferenceState attribute)
to_cpp() (adcc.AmplitudeVector method)
to_dense_matrix() (adcc.AdcMatrix method)
to_ndarray() (adcc.Tensor method)
transition_dipole_moments (adcc.ExcitedStates attribute)
transition_dms (adcc.ExcitedStates attribute)
transpose() (adcc.Tensor method)
(in module adcc)
Z
zeros_like() (adcc.AmplitudeVector method)
(adcc.Tensor method)
(in module adcc)