Vayesta

Contents:

  • Introduction
  • Installation
  • Quickstart
  • FAQ
  • API
Vayesta
  • Vayesta Documentation
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Vayesta Documentation

Vayesta is a Python package for performing state of the art wave function-based quantum embedding simulations of ab initio molecules and solids, as well as lattice models.

Contents:

  • Introduction
    • Features
  • Installation
    • Installing with pip
    • Installation from Source
    • Running Tests
  • Quickstart
    • Density-Matrix Embbeding Theory (DMET)
      • Simple Molecule
      • Density-Matrices
      • Hubbard Model in 1D
    • Wave Function Based Embedding (EWF)
      • Water Molecule
      • Cubic Boron Nitride (cBN)
    • Defining Fragments
      • Fragmentation
      • Adding Fragments
    • Parallel Computing with MPI
      • Running an MPI Job
      • Additional Considerations
    • Dumping Cluster Hamiltonians
  • FAQ
    • Installing OpenBLAS from source
    • Installing mpi4py
  • API
    • Basic
      • vayesta.dmet
      • vayesta.edmet
      • vayesta.ewf
    • Advanced
      • vayesta.core
      • vayesta.lattmod
      • vayesta.libs
      • vayesta.misc
      • vayesta.mpi
      • vayesta.rpa
      • vayesta.solver
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