latest
User Guide
Installation
Interfaces
Input File: Basic Usage
Input File: Advanced Usage
Input File: Keywords
DMRGSCF (pyscf)
DMRGSCF (OpenMOLCAS)
DMRGSCF (forte)
MPS Import/Export
References
Python Interface Tutorial
Quantum Chemistry Hamiltonians
Energy Extrapolation
Restarting DMRG
DMRG with Spin-Orbit-Coupling
Green’s Function and TD-DMRG
Custom Hamiltonians
Hubbard Model
Heisenberg Model
Developer Guide
DMRG Options
MPS Orbital Rotation
Point Group Mapping
MPO Reloading
Debugging Hints
Notes
API Reference
Python Interface API
Global Settings
Sparse Matrix
Tensor Functions
Tools
Theory
DMRG Hamiltonian
block2
Index
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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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J
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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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U
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W
_
__init__() (pyblock2.driver.core.Block2Wrapper method)
(pyblock2.driver.core.DMRGDriver method)
(pyblock2.driver.core.ExprBuilder method)
(pyblock2.driver.core.SOCDMRGDriver method)
A
add_const() (pyblock2.driver.core.ExprBuilder method)
add_sum_term() (pyblock2.driver.core.ExprBuilder method)
add_term() (pyblock2.driver.core.ExprBuilder method)
add_terms() (pyblock2.driver.core.ExprBuilder method)
addition() (pyblock2.driver.core.DMRGDriver method)
adjust_mps() (pyblock2.driver.core.DMRGDriver method)
adjust_spin_coupling() (pyblock2.driver.core.WickSpinAdaptation static method)
align_mps_center() (pyblock2.driver.core.DMRGDriver method)
B
Bipartite (pyblock2.driver.core.MPOAlgorithmTypes attribute)
block2::Allocator (C++ struct)
block2::Allocator::allocate (C++ function)
block2::Allocator::Allocator (C++ function)
block2::Allocator::complex_allocate (C++ function)
block2::Allocator::complex_deallocate (C++ function)
block2::Allocator::copy (C++ function)
block2::Allocator::deallocate (C++ function)
block2::Allocator::reallocate (C++ function)
block2::Allocator::~Allocator (C++ function)
block2::ArchivedSparseMatrix (C++ struct)
block2::ArchivedSparseMatrix::allocate (C++ function)
block2::ArchivedSparseMatrix::ArchivedSparseMatrix (C++ function)
block2::ArchivedSparseMatrix::deallocate (C++ function)
block2::ArchivedSparseMatrix::filename (C++ member)
block2::ArchivedSparseMatrix::get_type (C++ function)
block2::ArchivedSparseMatrix::load_archive (C++ function)
block2::ArchivedSparseMatrix::offset (C++ member)
block2::ArchivedSparseMatrix::save_archive (C++ function)
block2::ArchivedSparseMatrix::sparse_type (C++ member)
block2::ArchivedTensorFunctions (C++ struct)
block2::ArchivedTensorFunctions::archive_tensor (C++ function)
block2::ArchivedTensorFunctions::ArchivedTensorFunctions (C++ function)
block2::ArchivedTensorFunctions::filename (C++ member)
block2::ArchivedTensorFunctions::get_type (C++ function)
block2::ArchivedTensorFunctions::intermediates (C++ function)
block2::ArchivedTensorFunctions::left_assign (C++ function)
block2::ArchivedTensorFunctions::left_contract (C++ function)
block2::ArchivedTensorFunctions::left_rotate (C++ function)
block2::ArchivedTensorFunctions::numerical_transform (C++ function)
block2::ArchivedTensorFunctions::offset (C++ member)
block2::ArchivedTensorFunctions::right_assign (C++ function)
block2::ArchivedTensorFunctions::right_contract (C++ function)
block2::ArchivedTensorFunctions::right_rotate (C++ function)
block2::ArchivedTensorFunctions::tensor_product (C++ function)
block2::ArchivedTensorFunctions::tensor_product_diagonal (C++ function)
block2::ArchivedTensorFunctions::tensor_product_multi_multiply (C++ function)
block2::ArchivedTensorFunctions::tensor_product_multiply (C++ function)
block2::ArchivedTensorFunctions::tensor_product_partial_multiply (C++ function)
block2::BasicFFT (C++ struct)
block2::BasicFFT::BasicFFT (C++ function)
block2::BasicFFT::fft (C++ function)
block2::BasicFFT::init (C++ function)
block2::BasicFFT::pad (C++ function)
block2::BasicFFT::r (C++ member)
block2::BasicFFT::wb (C++ member)
block2::BasicFFT::wf (C++ member)
block2::BasicFFT::xw (C++ member)
block2::BasicFFT<2> (C++ struct)
block2::BasicFFT<2>::BasicFFT (C++ function)
block2::BasicFFT<2>::fft (C++ function)
block2::BasicFFT<2>::init (C++ function)
block2::BasicFFT<2>::pad (C++ function)
block2::BasicFFT<2>::r (C++ member)
block2::BasicFFT<2>::wb (C++ member)
block2::BasicFFT<2>::wf (C++ member)
block2::binary_repr (C++ function)
block2::BitsCodec (C++ struct)
block2::BitsCodec::begin_decode (C++ function)
block2::BitsCodec::BitsCodec (C++ function)
block2::BitsCodec::buf (C++ member)
block2::BitsCodec::d_offset (C++ member)
block2::BitsCodec::decode (C++ function)
block2::BitsCodec::encode (C++ function)
block2::BitsCodec::finish_encode (C++ function)
block2::BitsCodec::i_length (C++ member)
block2::BitsCodec::i_offset (C++ member)
block2::BitsCodec::op_data (C++ member)
block2::BluesteinFFT (C++ struct)
block2::BluesteinFFT::arx (C++ member)
block2::BluesteinFFT::b (C++ member)
block2::BluesteinFFT::BluesteinFFT (C++ function)
,
[1]
block2::BluesteinFFT::cb (C++ member)
block2::BluesteinFFT::cf (C++ member)
block2::BluesteinFFT::fft (C++ function)
block2::BluesteinFFT::init (C++ function)
block2::BluesteinFFT::nn (C++ member)
block2::BluesteinFFT::wb (C++ member)
block2::BluesteinFFT::wf (C++ member)
block2::check_signal_ (C++ function)
block2::CompressedVector (C++ struct)
block2::CompressedVector::arr_len (C++ member)
block2::CompressedVector::cache_data (C++ member)
block2::CompressedVector::cache_dirty (C++ member)
block2::CompressedVector::chunk_size (C++ member)
block2::CompressedVector::clear (C++ function)
block2::CompressedVector::CompressedVector (C++ function)
,
[1]
,
[2]
block2::CompressedVector::cp_data (C++ member)
block2::CompressedVector::finalize (C++ function)
block2::CompressedVector::fpc (C++ member)
block2::CompressedVector::icache (C++ member)
block2::CompressedVector::ncache (C++ member)
block2::CompressedVector::operator[] (C++ function)
,
[1]
block2::CompressedVector::shrink_to_fit (C++ function)
block2::CompressedVector::size (C++ function)
block2::CompressedVector::~CompressedVector (C++ function)
block2::CompressedVectorMT (C++ struct)
block2::CompressedVectorMT::cache_datas (C++ member)
block2::CompressedVectorMT::CompressedVectorMT (C++ function)
block2::CompressedVectorMT::icaches (C++ member)
block2::CompressedVectorMT::operator[] (C++ function)
,
[1]
block2::CompressedVectorMT::ref_cv (C++ member)
block2::CompressedVectorMT::size (C++ function)
block2::dalloc_ (C++ function)
block2::DataFrame (C++ struct)
block2::DataFrame::_t (C++ member)
block2::DataFrame::_t2 (C++ member)
block2::DataFrame::activate (C++ function)
block2::DataFrame::buffer_save_data (C++ function)
block2::DataFrame::dallocs (C++ member)
block2::DataFrame::DataFrame (C++ function)
block2::DataFrame::deallocate (C++ function)
block2::DataFrame::dsize (C++ member)
block2::DataFrame::fp_codec (C++ member)
block2::DataFrame::fpread (C++ member)
block2::DataFrame::fpwrite (C++ member)
block2::DataFrame::i_frame (C++ member)
block2::DataFrame::iallocs (C++ member)
block2::DataFrame::isize (C++ member)
block2::DataFrame::load_buffering (C++ member)
block2::DataFrame::load_buffers (C++ member)
block2::DataFrame::load_data (C++ function)
block2::DataFrame::load_data_from (C++ function)
block2::DataFrame::memory_used (C++ function)
block2::DataFrame::minimal_disk_usage (C++ member)
block2::DataFrame::minimal_memory_usage (C++ member)
block2::DataFrame::mpo_dir (C++ member)
block2::DataFrame::mps_dir (C++ member)
block2::DataFrame::n_frames (C++ member)
block2::DataFrame::operator<< (C++ function)
block2::DataFrame::partition_can_write (C++ member)
block2::DataFrame::peak_used_memory (C++ member)
block2::DataFrame::prefix (C++ member)
block2::DataFrame::prefix_can_write (C++ member)
block2::DataFrame::prefix_distri (C++ member)
block2::DataFrame::present_filenames (C++ member)
block2::DataFrame::rename_data (C++ function)
block2::DataFrame::reset (C++ function)
block2::DataFrame::reset_buffer (C++ function)
block2::DataFrame::reset_peak_used_memory (C++ function)
block2::DataFrame::restart_dir (C++ member)
block2::DataFrame::restart_dir_optimal_mps (C++ member)
block2::DataFrame::restart_dir_optimal_mps_per_sweep (C++ member)
block2::DataFrame::restart_dir_per_sweep (C++ member)
block2::DataFrame::save_buffering (C++ member)
block2::DataFrame::save_buffers (C++ member)
block2::DataFrame::save_data (C++ function)
block2::DataFrame::save_data_to (C++ function)
block2::DataFrame::save_dir (C++ member)
block2::DataFrame::save_futures (C++ member)
block2::DataFrame::tasync (C++ member)
block2::DataFrame::tread (C++ member)
block2::DataFrame::twrite (C++ member)
block2::DataFrame::update_peak_used_memory (C++ function)
block2::DataFrame::use_main_stack (C++ member)
block2::DataFrame::~DataFrame (C++ function)
block2::DFT (C++ struct)
block2::DFT::DFT (C++ function)
,
[1]
block2::DFT::fft (C++ function)
block2::DFT::init (C++ function)
block2::FactorizedFFT (C++ struct)
,
[1]
block2::FactorizedFFT::cooley_tukey (C++ function)
block2::FactorizedFFT::FactorizedFFT (C++ function)
,
[1]
,
[2]
,
[3]
block2::FactorizedFFT::fft (C++ function)
block2::FactorizedFFT::fft_internal (C++ function)
,
[1]
block2::FactorizedFFT::init (C++ function)
block2::FactorizedFFT::max_factor (C++ member)
block2::FactorizedFFT::prime (C++ member)
block2::FFT (C++ type)
block2::FFT2 (C++ type)
block2::FPCodec (C++ struct)
block2::FPCodec::chunk_size (C++ member)
block2::FPCodec::decode (C++ function)
block2::FPCodec::e (C++ member)
block2::FPCodec::encode (C++ function)
block2::FPCodec::FPCodec (C++ function)
,
[1]
,
[2]
block2::FPCodec::m (C++ member)
block2::FPCodec::n_parallel_chunks (C++ member)
block2::FPCodec::ncpsd (C++ member)
block2::FPCodec::ndata (C++ member)
block2::FPCodec::prec (C++ member)
block2::FPCodec::prec_u (C++ member)
block2::FPCodec::read_array (C++ function)
block2::FPCodec::read_chunks (C++ function)
block2::FPCodec::s (C++ member)
block2::FPCodec::write_array (C++ function)
block2::FPCodec::x (C++ member)
block2::FPtraits (C++ struct)
block2::FPtraits::ebits (C++ member)
block2::FPtraits::mbits (C++ member)
block2::FPtraits::U (C++ type)
block2::FPtraits<double> (C++ struct)
block2::FPtraits<double>::ebits (C++ member)
block2::FPtraits<double>::mbits (C++ member)
block2::FPtraits<double>::U (C++ type)
block2::FPtraits<float> (C++ struct)
block2::FPtraits<float>::ebits (C++ member)
block2::FPtraits<float>::mbits (C++ member)
block2::FPtraits<float>::U (C++ type)
block2::frame_ (C++ function)
block2::ialloc_ (C++ function)
block2::KuhnMunkres (C++ struct)
block2::KuhnMunkres::cost (C++ member)
block2::KuhnMunkres::eps (C++ member)
block2::KuhnMunkres::inf (C++ member)
block2::KuhnMunkres::KuhnMunkres (C++ function)
block2::KuhnMunkres::lx (C++ member)
block2::KuhnMunkres::ly (C++ member)
block2::KuhnMunkres::match (C++ function)
block2::KuhnMunkres::n (C++ member)
block2::KuhnMunkres::slack (C++ member)
block2::KuhnMunkres::solve (C++ function)
block2::KuhnMunkres::st (C++ member)
block2::Prime (C++ struct)
block2::Prime::euler (C++ function)
block2::Prime::exgcd (C++ function)
block2::Prime::factors (C++ function)
block2::Prime::gcd (C++ function)
block2::Prime::init_primes (C++ function)
block2::Prime::inv (C++ function)
block2::Prime::is_prime (C++ function)
block2::Prime::miller_rabin (C++ function)
block2::Prime::np (C++ member)
block2::Prime::pmod (C++ function)
block2::Prime::pollard_rho (C++ function)
block2::Prime::power (C++ function)
block2::Prime::Prime (C++ function)
block2::Prime::primes (C++ member)
block2::Prime::primitive_root (C++ function)
block2::Prime::primitive_roots (C++ function)
block2::Prime::quick_multiply (C++ function)
block2::Prime::quick_power (C++ function)
block2::Prime::sqrt (C++ function)
block2::print_trace (C++ function)
block2::RaderFFT (C++ struct)
block2::RaderFFT::arx (C++ member)
block2::RaderFFT::b (C++ member)
block2::RaderFFT::cb (C++ member)
block2::RaderFFT::cf (C++ member)
block2::RaderFFT::fft (C++ function)
block2::RaderFFT::init (C++ function)
block2::RaderFFT::nn (C++ member)
block2::RaderFFT::prime (C++ member)
block2::RaderFFT::RaderFFT (C++ function)
,
[1]
block2::RaderFFT::wb (C++ member)
block2::RaderFFT::wf (C++ member)
block2::SeqTypes (C++ enum)
block2::SeqTypes::Auto (C++ enumerator)
block2::SeqTypes::None (C++ enumerator)
block2::SeqTypes::Simple (C++ enumerator)
block2::SeqTypes::SimpleTasked (C++ enumerator)
block2::SeqTypes::Tasked (C++ enumerator)
block2::StackAllocator (C++ struct)
block2::StackAllocator::allocate (C++ function)
block2::StackAllocator::data (C++ member)
block2::StackAllocator::deallocate (C++ function)
block2::StackAllocator::operator<< (C++ function)
block2::StackAllocator::reallocate (C++ function)
block2::StackAllocator::shift (C++ member)
block2::StackAllocator::size (C++ member)
block2::StackAllocator::StackAllocator (C++ function)
,
[1]
block2::StackAllocator::used (C++ member)
block2::Threading (C++ struct)
block2::Threading::activate_global (C++ function)
block2::Threading::activate_global_mkl (C++ function)
block2::Threading::activate_normal (C++ function)
block2::Threading::activate_operator (C++ function)
block2::Threading::activate_quanta (C++ function)
block2::Threading::blis_available (C++ function)
block2::Threading::complex_available (C++ function)
block2::Threading::get_mkl_threading_type (C++ function)
block2::Threading::get_mkl_version (C++ function)
block2::Threading::get_seq_type (C++ function)
block2::Threading::get_thread_id (C++ function)
block2::Threading::ksymm_available (C++ function)
block2::Threading::mkl_available (C++ function)
block2::Threading::n_levels (C++ member)
block2::Threading::n_threads_global (C++ member)
block2::Threading::n_threads_mkl (C++ member)
block2::Threading::n_threads_op (C++ member)
block2::Threading::n_threads_quanta (C++ member)
block2::Threading::openmp_available (C++ function)
block2::Threading::operator<< (C++ function)
block2::Threading::seq_type (C++ member)
block2::Threading::single_precision_available (C++ function)
block2::Threading::tbb_available (C++ function)
block2::Threading::Threading (C++ function)
,
[1]
block2::Threading::type (C++ member)
block2::threading_ (C++ function)
block2::ThreadingTypes (C++ enum)
block2::ThreadingTypes::BatchedGEMM (C++ enumerator)
block2::ThreadingTypes::Global (C++ enumerator)
block2::ThreadingTypes::Operator (C++ enumerator)
block2::ThreadingTypes::OperatorBatchedGEMM (C++ enumerator)
block2::ThreadingTypes::OperatorQuanta (C++ enumerator)
block2::ThreadingTypes::OperatorQuantaBatchedGEMM (C++ enumerator)
block2::ThreadingTypes::Quanta (C++ enumerator)
block2::ThreadingTypes::QuantaBatchedGEMM (C++ enumerator)
block2::ThreadingTypes::SequentialGEMM (C++ enumerator)
block2::VectorAllocator (C++ struct)
block2::VectorAllocator::allocate (C++ function)
block2::VectorAllocator::copy (C++ function)
block2::VectorAllocator::data (C++ member)
block2::VectorAllocator::deallocate (C++ function)
block2::VectorAllocator::operator<< (C++ function)
block2::VectorAllocator::reallocate (C++ function)
block2::VectorAllocator::VectorAllocator (C++ function)
Block2Wrapper (class in pyblock2.driver.core)
Blocked (pyblock2.driver.core.MPOAlgorithmTypes attribute)
BlockedBipartite (pyblock2.driver.core.MPOAlgorithmTypes attribute)
BlockedConstrainedSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
BlockedDisjointSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
BlockedLengthSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
BlockedRescaledConstrainedSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
BlockedRescaledDisjointSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
BlockedRescaledSumConstrainedSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
BlockedRescaledSumDisjointSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
BlockedRescaledSumSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
BlockedRescaledSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
BlockedSumBipartite (pyblock2.driver.core.MPOAlgorithmTypes attribute)
BlockedSumConstrainedSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
BlockedSumDisjointSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
BlockedSumSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
BlockedSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
C
CN (pyblock2.driver.core.MPOAlgorithmTypes attribute)
compress_mps() (pyblock2.driver.core.DMRGDriver method)
Compressed (pyblock2.driver.core.NPDMAlgorithmTypes attribute)
Constrained (pyblock2.driver.core.MPOAlgorithmTypes attribute)
ConstrainedSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
Conventional (pyblock2.driver.core.MPOAlgorithmTypes attribute)
(pyblock2.driver.core.NPDMAlgorithmTypes attribute)
ConventionalCN (pyblock2.driver.core.MPOAlgorithmTypes attribute)
ConventionalNC (pyblock2.driver.core.MPOAlgorithmTypes attribute)
copy_mps() (pyblock2.driver.core.DMRGDriver method)
CPX (pyblock2.driver.core.SymmetryTypes attribute)
D
def_gctr() (pyblock2.driver.core.NormalOrder static method)
def_gctr_sz() (pyblock2.driver.core.NormalOrder static method)
def_ix() (pyblock2.driver.core.NormalOrder static method)
Default (pyblock2.driver.core.NPDMAlgorithmTypes attribute)
Disjoint (pyblock2.driver.core.MPOAlgorithmTypes attribute)
DisjointSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
divide_nprocs() (pyblock2.driver.core.DMRGDriver method)
dmrg() (pyblock2.driver.core.DMRGDriver method)
DMRGDriver (class in pyblock2.driver.core)
E
expectation() (pyblock2.driver.core.DMRGDriver method)
expr_builder() (pyblock2.driver.core.DMRGDriver method)
ExprBuilder (class in pyblock2.driver.core)
F
Fast (pyblock2.driver.core.MPOAlgorithmTypes attribute)
(pyblock2.driver.core.NPDMAlgorithmTypes attribute)
FastBipartite (pyblock2.driver.core.MPOAlgorithmTypes attribute)
FastBlockedBipartite (pyblock2.driver.core.MPOAlgorithmTypes attribute)
FastBlockedConstrainedSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
FastBlockedDisjointSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
FastBlockedLengthSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
FastBlockedRescaledConstrainedSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
FastBlockedRescaledDisjointSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
FastBlockedRescaledSumConstrainedSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
FastBlockedRescaledSumDisjointSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
FastBlockedRescaledSumSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
FastBlockedRescaledSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
FastBlockedSumBipartite (pyblock2.driver.core.MPOAlgorithmTypes attribute)
FastBlockedSumConstrainedSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
FastBlockedSumDisjointSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
FastBlockedSumSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
FastBlockedSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
FastConstrainedSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
FastDisjointSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
FastRescaledConstrainedSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
FastRescaledDisjointSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
FastRescaledSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
FastSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
FermionTransform (class in pyblock2.driver.core)
finalize() (pyblock2.driver.core.DMRGDriver method)
(pyblock2.driver.core.ExprBuilder method)
fix_restarting_mps() (pyblock2.driver.core.DMRGDriver method)
G
get_1pdm() (pyblock2.driver.core.DMRGDriver method)
get_2pdm() (pyblock2.driver.core.DMRGDriver method)
get_3pdm() (pyblock2.driver.core.DMRGDriver method)
get_4pdm() (pyblock2.driver.core.DMRGDriver method)
get_ancilla_mps() (pyblock2.driver.core.DMRGDriver method)
get_bipartite_entanglement() (pyblock2.driver.core.DMRGDriver method)
get_conventional_1pdm() (pyblock2.driver.core.DMRGDriver method)
get_conventional_2pdm() (pyblock2.driver.core.DMRGDriver method)
get_conventional_npdm() (pyblock2.driver.core.DMRGDriver method)
get_conventional_qc_mpo() (pyblock2.driver.core.DMRGDriver method)
get_conventional_trans_1pdm() (pyblock2.driver.core.DMRGDriver method)
get_conventional_trans_2pdm() (pyblock2.driver.core.DMRGDriver method)
get_csf_coefficients() (pyblock2.driver.core.DMRGDriver method)
get_custom_hamiltonian() (pyblock2.driver.core.DMRGDriver method)
get_dmrg_results() (pyblock2.driver.core.DMRGDriver method)
get_eq_exprs() (pyblock2.driver.core.WickSpinAdaptation static method)
get_identity_mpo() (pyblock2.driver.core.DMRGDriver method)
get_lz_hamiltonian() (pyblock2.driver.core.DMRGDriver method)
get_mpo() (pyblock2.driver.core.DMRGDriver method)
get_mpo_any_fermionic() (pyblock2.driver.core.DMRGDriver method)
get_mpo_any_pauli() (pyblock2.driver.core.DMRGDriver method)
get_mps_from_csf_coefficients() (pyblock2.driver.core.DMRGDriver method)
get_n_orb_rdm_mpos() (pyblock2.driver.core.DMRGDriver method)
get_npdm() (pyblock2.driver.core.DMRGDriver method)
get_one_orb_rdm_exprs() (pyblock2.driver.core.OrbitalEntropy static method)
get_one_orb_rdm_h_terms() (pyblock2.driver.core.OrbitalEntropy static method)
get_orbital_entropies() (pyblock2.driver.core.DMRGDriver method)
get_orbital_entropies_use_npdm() (pyblock2.driver.core.DMRGDriver method)
get_orbital_interaction_matrix() (pyblock2.driver.core.DMRGDriver method)
get_pauli_hamiltonian() (pyblock2.driver.core.DMRGDriver method)
get_phsu2_hamiltonian() (pyblock2.driver.core.DMRGDriver method)
get_qc_mpo() (pyblock2.driver.core.DMRGDriver method)
get_random_mps() (pyblock2.driver.core.DMRGDriver method)
get_site_mpo() (pyblock2.driver.core.DMRGDriver method)
get_so3_hamiltonian() (pyblock2.driver.core.DMRGDriver method)
get_so4_hamiltonian() (pyblock2.driver.core.DMRGDriver method)
get_spin_square_mpo() (pyblock2.driver.core.DMRGDriver method)
get_trans_1pdm() (pyblock2.driver.core.DMRGDriver method)
get_trans_2pdm() (pyblock2.driver.core.DMRGDriver method)
get_trans_3pdm() (pyblock2.driver.core.DMRGDriver method)
get_trans_4pdm() (pyblock2.driver.core.DMRGDriver method)
get_two_orb_rdm_eigvals() (pyblock2.driver.core.OrbitalEntropy static method)
get_two_orb_rdm_exprs() (pyblock2.driver.core.OrbitalEntropy static method)
get_two_orb_rdm_h_terms() (pyblock2.driver.core.OrbitalEntropy static method)
greens_function() (pyblock2.driver.core.DMRGDriver method)
H
H (pyblock2.driver.core.STTypes attribute)
H_HT (pyblock2.driver.core.STTypes attribute)
H_HT_HT2T2 (pyblock2.driver.core.STTypes attribute)
H_HT_HT2T2_HT1T3 (pyblock2.driver.core.STTypes attribute)
H_HT_HT2T2_HT2T3 (pyblock2.driver.core.STTypes attribute)
H_HT_HT2T2_HT3 (pyblock2.driver.core.STTypes attribute)
H_HT_HTT (pyblock2.driver.core.STTypes attribute)
H_HT_HTT_HT1T3 (pyblock2.driver.core.STTypes attribute)
H_HT_HTT_HT2T3 (pyblock2.driver.core.STTypes attribute)
H_HT_HTT_HT3 (pyblock2.driver.core.STTypes attribute)
HT (pyblock2.driver.core.STTypes attribute)
HT1T2 (pyblock2.driver.core.STTypes attribute)
HT1T3 (pyblock2.driver.core.STTypes attribute)
HT2T2 (pyblock2.driver.core.STTypes attribute)
HT2T3 (pyblock2.driver.core.STTypes attribute)
hybrid_mpo_dmrg() (pyblock2.driver.core.SOCDMRGDriver method)
I
I (pyblock2.driver.core.ParallelTypes attribute)
ialloc (C macro)
initialize_system() (pyblock2.driver.core.DMRGDriver method)
integral_symmetrize() (pyblock2.driver.core.DMRGDriver method)
iscale() (pyblock2.driver.core.ExprBuilder method)
J
J (pyblock2.driver.core.ParallelTypes attribute)
jordan_wigner() (pyblock2.driver.core.FermionTransform static method)
L
Length (pyblock2.driver.core.MPOAlgorithmTypes attribute)
load_mps() (pyblock2.driver.core.DMRGDriver method)
LowMem (pyblock2.driver.core.NPDMAlgorithmTypes attribute)
LZ (pyblock2.driver.core.SymmetryTypes attribute)
M
make_sgf() (pyblock2.driver.core.NormalOrder static method)
(pyblock2.driver.core.SimilarityTransform static method)
(pyblock2.driver.core.WickNormalOrder static method)
make_su2() (pyblock2.driver.core.NormalOrder static method)
(pyblock2.driver.core.SimilarityTransform static method)
(pyblock2.driver.core.WickNormalOrder static method)
make_su2_open_shell() (pyblock2.driver.core.WickNormalOrder static method)
make_sz() (pyblock2.driver.core.NormalOrder static method)
(pyblock2.driver.core.SimilarityTransform static method)
(pyblock2.driver.core.WickNormalOrder static method)
MixUIJSI (pyblock2.driver.core.ParallelTypes attribute)
MixUIJUKL (pyblock2.driver.core.ParallelTypes attribute)
MixUKLUIJ (pyblock2.driver.core.ParallelTypes attribute)
module
pyblock2.driver.core
MPOAlgorithmTypes (class in pyblock2.driver.core)
mps_change_complex() (pyblock2.driver.core.DMRGDriver method)
mps_change_from_singlet_embedding() (pyblock2.driver.core.DMRGDriver method)
mps_change_precision() (pyblock2.driver.core.DMRGDriver method)
mps_change_singlet_embedding() (pyblock2.driver.core.DMRGDriver method)
mps_change_to_singlet_embedding() (pyblock2.driver.core.DMRGDriver method)
mps_change_to_sz() (pyblock2.driver.core.DMRGDriver method)
multiply() (pyblock2.driver.core.DMRGDriver method)
N
NC (pyblock2.driver.core.MPOAlgorithmTypes attribute)
NoRIntermed (pyblock2.driver.core.MPOAlgorithmTypes attribute)
NoRIntermedConventional (pyblock2.driver.core.MPOAlgorithmTypes attribute)
Normal (pyblock2.driver.core.NPDMAlgorithmTypes attribute)
NormalOrder (class in pyblock2.driver.core)
Nothing (pyblock2.driver.core.MPOAlgorithmTypes attribute)
(pyblock2.driver.core.NPDMAlgorithmTypes attribute)
(pyblock2.driver.core.ParallelTypes attribute)
(pyblock2.driver.core.SymmetryTypes attribute)
NoTransConventional (pyblock2.driver.core.MPOAlgorithmTypes attribute)
NoTransConventionalCN (pyblock2.driver.core.MPOAlgorithmTypes attribute)
NoTransConventionalNC (pyblock2.driver.core.MPOAlgorithmTypes attribute)
NoTransNoRIntermedConventional (pyblock2.driver.core.MPOAlgorithmTypes attribute)
NoTranspose (pyblock2.driver.core.MPOAlgorithmTypes attribute)
NPDMAlgorithmTypes (class in pyblock2.driver.core)
O
ops (pyblock2.driver.core.OrbitalEntropy attribute)
ops_ghf (pyblock2.driver.core.OrbitalEntropy attribute)
orbital_reordering() (pyblock2.driver.core.DMRGDriver method)
orbital_reordering_interaction_matrix() (pyblock2.driver.core.DMRGDriver method)
OrbitalEntropy (class in pyblock2.driver.core)
P
parallelize_integrals() (pyblock2.driver.core.DMRGDriver method)
ParallelTypes (class in pyblock2.driver.core)
parse_expr() (pyblock2.driver.core.OrbitalEntropy static method)
PHSU2 (pyblock2.driver.core.SymmetryTypes attribute)
pyblock2.driver.core
module
R
read_fcidump() (pyblock2.driver.core.DMRGDriver method)
Rescaled (pyblock2.driver.core.MPOAlgorithmTypes attribute)
RescaledConstrainedSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
RescaledDisjointSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
RescaledSVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
restart_dir (pyblock2.driver.core.DMRGDriver property)
S
SAny (pyblock2.driver.core.SymmetryTypes attribute)
SAnyPHSU2 (pyblock2.driver.core.SymmetryTypes attribute)
SAnySGF (pyblock2.driver.core.SymmetryTypes attribute)
SAnySGFCPX (pyblock2.driver.core.SymmetryTypes attribute)
SAnySGFLZ (pyblock2.driver.core.SymmetryTypes attribute)
SAnySO3 (pyblock2.driver.core.SymmetryTypes attribute)
SAnySO4 (pyblock2.driver.core.SymmetryTypes attribute)
SAnySU2 (pyblock2.driver.core.SymmetryTypes attribute)
SAnySU2LZ (pyblock2.driver.core.SymmetryTypes attribute)
SAnySZ (pyblock2.driver.core.SymmetryTypes attribute)
SAnySZLZ (pyblock2.driver.core.SymmetryTypes attribute)
scratch (pyblock2.driver.core.DMRGDriver property)
set_symm_type() (pyblock2.driver.core.DMRGDriver method)
set_symmetry_groups() (pyblock2.driver.core.Block2Wrapper method)
(pyblock2.driver.core.DMRGDriver method)
SGB (pyblock2.driver.core.SymmetryTypes attribute)
SGF (pyblock2.driver.core.SymmetryTypes attribute)
SGFCPX (pyblock2.driver.core.SymmetryTypes attribute)
SI (pyblock2.driver.core.ParallelTypes attribute)
SIJ (pyblock2.driver.core.ParallelTypes attribute)
SimilarityTransform (class in pyblock2.driver.core)
SJ (pyblock2.driver.core.ParallelTypes attribute)
SKL (pyblock2.driver.core.ParallelTypes attribute)
SO3 (pyblock2.driver.core.SymmetryTypes attribute)
SO4 (pyblock2.driver.core.SymmetryTypes attribute)
soc_two_step() (pyblock2.driver.core.SOCDMRGDriver method)
SOCDMRGDriver (class in pyblock2.driver.core)
SP (pyblock2.driver.core.SymmetryTypes attribute)
SPCPX (pyblock2.driver.core.SymmetryTypes attribute)
spin_tag_to_pattern() (pyblock2.driver.core.WickSpinAdaptation static method)
split_mps() (pyblock2.driver.core.DMRGDriver method)
STTypes (class in pyblock2.driver.core)
SU2 (pyblock2.driver.core.SymmetryTypes attribute)
su2_to_sgf() (pyblock2.driver.core.DMRGDriver method)
Sum (pyblock2.driver.core.MPOAlgorithmTypes attribute)
SVD (pyblock2.driver.core.MPOAlgorithmTypes attribute)
SymbolFree (pyblock2.driver.core.NPDMAlgorithmTypes attribute)
symm_type (pyblock2.driver.core.DMRGDriver property)
SymmetryTypes (class in pyblock2.driver.core)
SZ (pyblock2.driver.core.SymmetryTypes attribute)
T
td_dmrg() (pyblock2.driver.core.DMRGDriver method)
threading (C macro)
U
UIJ (pyblock2.driver.core.ParallelTypes attribute)
UIJM2 (pyblock2.driver.core.ParallelTypes attribute)
UIJM4 (pyblock2.driver.core.ParallelTypes attribute)
UKL (pyblock2.driver.core.ParallelTypes attribute)
UKLM2 (pyblock2.driver.core.ParallelTypes attribute)
UKLM4 (pyblock2.driver.core.ParallelTypes attribute)
unpack_g2e() (pyblock2.driver.core.DMRGDriver method)
W
WickNormalOrder (class in pyblock2.driver.core)
WickSpinAdaptation (class in pyblock2.driver.core)
write_fcidump() (pyblock2.driver.core.DMRGDriver method)
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