ASE2SPRKKR

Contents

  • How to use the package
  • More about the package installation
  • Philosophy of the package (for developers)
  • Changelog
  • Hastily written ASE2SPRKKR slides

Links

  • ASE2SPRKKR homepage
  • ASE - atomic simulation environment
  • SPR-KKR
  • GitHub repository
  • PyPI package
  • SPR-KKR manual

Class documentation

  • ase2sprkkr
    • bindings
    • version
    • config
    • sprkkr
    • tools
    • input_parameters
    • outputs
    • potentials
      • custom_potential_section
      • potential_definitions
      • potentials
      • potential_sections
      • definitions
        • potential
        • sections
      • test
    • physics
    • ase
    • asr
    • visualise
    • output_files
    • common
ASE2SPRKKR
  • ase2sprkkr
  • potentials
  • definitions
  • sections
  • View page source

sections

Full name: ase2sprkkr.potentials.definitions.sections

Description

This package contains the predefined sections to be used in definitions of input_parameters

Functions

_sections()

Import all my modules and get the sections from them

Modules

ase2sprkkr.potentials.definitions.sections.global_system_parameter

ase2sprkkr.potentials.definitions.sections.reference_system

ase2sprkkr.potentials.definitions.sections.charge

ase2sprkkr.potentials.definitions.sections.lattice

ase2sprkkr.potentials.definitions.sections.mesh_information

ase2sprkkr.potentials.definitions.sections.potential

ase2sprkkr.potentials.definitions.sections.scf_info

Scf info section contains configuration options used in computation

ase2sprkkr.potentials.definitions.sections.types

ase2sprkkr.potentials.definitions.sections.occupation

ase2sprkkr.potentials.definitions.sections.sites

ase2sprkkr.potentials.definitions.sections.host_madelung_potential

ase2sprkkr.potentials.definitions.sections.charge_moments

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© Copyright 2021, Matyáš Novák & Jano Minár.

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