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0.2

Contents:

  • Installation Instructions
    • Pip
    • Installation from source
  • OpenQEMIST
    • openqemist package
      • Subpackages
        • openqemist.electronic_structure_solvers package
          • Subpackages
            • openqemist.electronic_structure_solvers.ccsd_solver package
            • openqemist.electronic_structure_solvers.fci_solver package
            • openqemist.electronic_structure_solvers.vqe_solver package
          • Submodules
          • openqemist.electronic_structure_solvers.electronic_structure_solver module
          • Module contents
        • openqemist.problem_decomposition package
          • Subpackages
            • openqemist.problem_decomposition.dmet package
            • openqemist.problem_decomposition.electron_localization package
          • Submodules
          • openqemist.problem_decomposition.problem_decomposition module
          • Module contents
        • openqemist.quantum_solvers package
          • Subpackages
            • openqemist.quantum_solvers.microsoft_qsharp package
          • Submodules
          • openqemist.quantum_solvers.initial_parameters module
          • openqemist.quantum_solvers.parametric_quantum_solver module
          • Module contents
        • openqemist.tests package
          • Subpackages
            • openqemist.tests.electronic_structure_solvers package
            • openqemist.tests.problem_decomposition package
          • Module contents
      • Module contents
  • OpenQEMIST-DMET with Microsoft Quantum Development Kit Libraries
    • 1. Introduction
    • 2. Density matrix embedding theory (DMET)
      • 2-A. Theory
      • 2-B. Performance of DMET
        • 2-B-a. Performance of DMET: Accuracy of calculation
        • 2-B-b. Performance of DMET: Computational time
    • 3. OpenQEMIST-DMET sample calculation (classical simulation): A ring of 10 hydrogen atoms
      • 3-A. Sample DMET script for OpenQEMIST
        • Import OpenQEMIST modules
        • Import DMET modules and localization schemes
        • Import classical electronic structure solver modules
        • Build molecule object (using PySCF) for DMET calculation
        • Instantiate DMET class
        • Instantiate CCSD class
        • Select orbital localization technique (here Meta-Löwdin)
        • Perform DMET calculation
      • 3-B. Results of DMET calculation
    • 4. DMET-VQE quantum simulation with Microsoft Quantum Development Kit Libraries
      • 4-A. Sample script of DMET calculation combining OpenQEMIST and MS QDK 1: A ring of 10 hydrogen atoms
      • 4-B. Results of DMET quantum simulation
      • 4-C. Sample script of DMET calculation combining OpenQEMIST and MS QDK 2: Symmetric stretching of a ring of 10 hydrogen atoms
      • Results of DMET quantum simulation 2
    • 5. References
  • The Variational Quantum Eigensolver (VQE)
    • 1. A brief overview of the VQE algorithm
    • 2. Computing the ground–state energy of H\(_{\text{2}}\) with UCCSD-VQE
      • 2-A The qsharp Python package
      • 2-B Input data
      • 2-C Qubit Hamiltonian, UCCSD ansatz, and initial variational parameters
      • 2-D Energy evaluation using the Q# quantum algorithms
      • 2-E Classical optimization
    • 3 Potential energy surface of H\(_\text{2}\) with VQE, using the 1QBit OpenQEMIST package
  • Using multiple types of solvers for DMET fragments
  • OpenQEMIST and Rigetti example
    • VQE Example
    • Using the QVM shot-based simulator
    • DMET Example
    • References
  • Release Notes
    • 0.1.1
    • 0.2.0
OpenQEMIST
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  • openqemist.tests package
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openqemist.tests package¶

Subpackages¶

  • openqemist.tests.electronic_structure_solvers package
    • Subpackages
      • openqemist.tests.electronic_structure_solvers.ccsd_solver package
        • Submodules
        • openqemist.tests.electronic_structure_solvers.ccsd_solver.test_ccsd_solver module
        • Module contents
      • openqemist.tests.electronic_structure_solvers.fci_solver package
        • Submodules
        • openqemist.tests.electronic_structure_solvers.fci_solver.test_fci_solver module
        • Module contents
      • openqemist.tests.electronic_structure_solvers.vqe_solver package
        • Submodules
        • openqemist.tests.electronic_structure_solvers.vqe_solver.test_vqe_solver module
        • Module contents
    • Module contents
  • openqemist.tests.problem_decomposition package
    • Subpackages
      • openqemist.tests.problem_decomposition.dmet package
        • Submodules
        • openqemist.tests.problem_decomposition.dmet.test_dmet_fragment module
        • openqemist.tests.problem_decomposition.dmet.test_dmet_oneshot_loop module
        • openqemist.tests.problem_decomposition.dmet.test_dmet_orbitals module
        • openqemist.tests.problem_decomposition.dmet.test_dmet_problem_decomposition module
        • Module contents
    • Submodules
    • openqemist.tests.problem_decomposition.test_problem_decomposition module
    • Module contents

Module contents¶

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