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User Guide

  • Installation
  • Interfaces
  • Input File: Basic Usage
  • Input File: Advanced Usage
  • Input File: Keywords
  • DMRGSCF (PySCF)
  • DMRGSCF (OpenMOLCAS)
  • DMRGSCF (Forte)
  • MPS Import/Export (StackBlock)
  • 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
  • Vibrational Hamiltonians
  • MPO/MPS Export (quimb)
  • MPS Import (Renormalizer)

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
    • DMRG Quantum Chemistry Hamiltonian in Spatial Orbitals
    • Spin-Adapted DMRG Quantum Chemistry Hamiltonian
    • DMRG Quantum Chemistry Hamiltonian in Unrestricted Spatial Orbitals
    • Sum MPO Formalism in Unrestricted Spatial Orbitals
    • DMRG Quantum Chemistry Hamiltonian in Spin Orbitals
    • Diagonal Two-Particle Density Matrix
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  • DMRG Hamiltonian
  • View page source

DMRG Hamiltonian

  • DMRG Quantum Chemistry Hamiltonian in Spatial Orbitals
    • Hamiltonian
    • Partitioning in Spatial Orbitals
    • Blocking
    • Middle-Site Transformation
  • Spin-Adapted DMRG Quantum Chemistry Hamiltonian
    • Partitioning in SU(2)
    • Blocking
    • Middle-Site Transformation
  • DMRG Quantum Chemistry Hamiltonian in Unrestricted Spatial Orbitals
    • Hamiltonian
    • Partitioning in Spatial Orbitals
    • Blocking
    • Simplified Form
  • Sum MPO Formalism in Unrestricted Spatial Orbitals
    • Hamiltonian
    • Derivation
    • Blocking
  • DMRG Quantum Chemistry Hamiltonian in Spin Orbitals
    • Hamiltonian
    • Partitioning in Spin Orbitals
    • Blocking
    • Middle-Site Transformation
  • Diagonal Two-Particle Density Matrix
    • PDM Definition
    • NPC Definition
    • Spin/Charge Correlation
    • Diagonal Spatial Two-Particle Density Matrix (Pure Spin)
    • Diagonal Spatial Two-Particle Density Matrix (Mixed Spin)
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