Horton-Part
latest

User Documentation

  • Installation
    • Downloading the Code
    • Installing
    • Running Tests
    • Building the Documentation
    • Dependencies
  • Periodic real-space partitioning
    • Generating an input archive from GPAW
    • Command-line use
    • Python API
    • Real-material parity validation
    • Method scope

Quick Start

  • From Command Line
  • Periodic real-space partitioning: quick start
    • Construct a periodic grid and density
    • Run MBIS
    • Inspect and save the result
    • Production inputs

Example Tutorials

  • Prepare Molecular Density and Grid
  • Iterative Stockholder Analysis (ISA) method
  • Gaussian Iterative Stockholder Analysis (GISA) method
    • Quadprog Solver
      • Using API
      • Customized Implementation
    • CVXOPT Solver
      • Using API
      • Customized Implementation
    • ECOS Sovler
    • OSQP Solver
    • Customized SLSQP Solver
    • Customized Least-Square Sovler
  • Minimum Basis Iterative Stockholder (MBIS) scheme
  • Alternating Linear approximation of the ISA (aLISA) method
    • Non-linear optimization problem
      • Convex optimization method
      • Trust-region method
    • Non-linear equations (fixed-point equations)
      • Self-consistent method
      • Direct Inversion in Iterative Space (DIIS)
      • Newton Method
    • Customized Methods
  • New Direct Inversion in Iterative Space (DIIS)
  • Global Linear approximation of the ISA (gLISA) method
    • Non-linear optimization problem
      • Convex optimization method
      • Trust-region method
    • Non-linear equations (fixed-point equations)
      • Self-consistent method
      • Direct Inversion of Iterative Space (DIIS)
  • (Iterative) Hirshfeld method
    • Hirshfeld method
    • Iterative Hirshfeld method
    • Export AIM density to a cube file
  • Mulliken method
  • Comparing periodic stockholder methods
    • Basis requirements
    • Check every partition
    • Optional self-consistent solver

API Documentation

  • horton_part
    • horton_part package
      • Subpackages
        • horton_part.adapters package
        • horton_part.algo package
        • horton_part.core package
        • horton_part.periodic package
        • horton_part.scripts package
      • Submodules
        • horton_part.alisa module
        • horton_part.becke module
        • horton_part.gisa module
        • horton_part.glisa module
        • horton_part.gmbis module
        • horton_part.hirshfeld module
        • horton_part.hirshfeld_i module
        • horton_part.isa module
        • horton_part.mbis module
        • horton_part.mulliken module
        • horton_part.nlis module
        • horton_part.utils module
      • Module contents
Horton-Part
  • horton_part
  • horton_part package
  • horton_part.adapters package
  • View page source

horton_part.adapters package

Submodules

  • horton_part.adapters.gpaw module
    • GridPart
      • GridPart.__init__()
    • assemble_density_arrays()
    • compute_augmentation_spheres()
    • compute_uniform_points()
    • dump_spline()
    • eval_correction()
    • get_atomic_grid_data()
    • get_horton2_order()
    • get_uniform_grid_data()
    • main()
    • parse_args()
    • prepare_input()

Module contents

Optional interoperability adapters.

Previous Next

© Copyright 2024, YingXing Cheng.

Built with Sphinx using a theme provided by Read the Docs.