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TODO.md

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Things to implement before version 1.0

Big picture stuff

Different Array libraries

Quantum chemistry

  • Implement MPO for > 1 site dot algo and implement selected CI treatment of mat*vec
    • paper on selected CI + DMRG
    • many applications
  • Check infrastructure for SU(2)
  • Loop through improvements in QC
  • Infinite DMRG with QC Hamiltonian

PEPS

  • implement 2D boundary contraction method; optimize sparse tensor performance

Paper

  • paper on design of library and treatment of QN's, also part of documentation of v1.0

Medium picture stuff

Performance

  • Optimize COO tensor performance

DMRG

  • Implement special DMRG version of MPO mult
  • reduced density matrices

MPS

  • infinite MPS
  • PBC Pippin gauge
  • analytic derivative / tangent space
  • loop through all MPS time-evol algos
    • connect to Erika's work
    • maybe benchmark paper on time-evol algos, but others are doing
  • MPS wrapper, mimic scipy.sparse iterative interface for Lanczos

MPO

  • Design interface for MPO generator based on Zhendong's MPO generator implementation

Sparse implementation

  • Finish Block COO library
  • re-implement MPX functions with bCOO array

Immediate TODO list and reminders

  • Make pbc/obc DMRG code identical
  • Implement Heisenberg with sparse: compare to dense
  • Write quantum numbers to sparse map check preserved under svd
  • check QN/Sparse map preserved under Heisenberg H
  • Fix preserve_uv
  • Fix rand constructor for complex
  • Check out Zhendong MPO, implement basic QC H
  • check quantum numbers/sparse map preserved
  • Interface to randomized SVD
  • general DMRG wrapper, to take scipy function e.g. solve_ivp