Horton-Part
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User Documentation

  • Installation
    • Downloading the Code
    • Installing
    • Running Tests
    • Building the Documentation
    • Dependencies

Quick Start

  • From Command Line

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
  • Mulliken method

API Documentation

  • horton_part
    • horton_part package
      • Subpackages
        • horton_part.algo package
        • horton_part.core 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.algo package
  • View page source

horton_part.algo package

Submodules

  • horton_part.algo.cdiis module
    • cdiis()
  • horton_part.algo.diis module
    • diis()
    • lstsq_solver_dyn()
    • lstsq_solver_with_extra_constr()
    • lstsq_spsolver()
  • horton_part.algo.quasi_newton module
    • bfgs()

Module contents

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