Qn-Util

Contents

  • Tutorials
    • README0
    • RMC Topology / FNC Generator
      • Overview
    • Design Principles
    • Class Structure
      • VaspStructure
      • QnNetworkAnalysis
      • RmcConstraintWriter
      • QnNetworkBuilder
    • Library Features
    • FNC and Topology in RMC_POT
    • Qn Network Analysis
      • Purpose
    • Network Model
    • Definition of Qn
    • Analysis Procedure
    • 1. Extracting Atomic Species
    • 2. Central–Bridge Search
      • cutoff
      • nearest
    • 3. Bridge–Second Search
      • second_use_first_network = false
      • second_use_first_network = true
    • 4. Identifying Bridging Atoms
    • 5. Determining Qn
    • Analysis Results
    • FNC (Fixed Neighbour Constraint)
      • What Is FNC?
    • Role of FNC in RMC_POT
    • Concept of FNC
    • FNC Generation in This Library
    • FNC Types
    • FNC Pairs
    • FNC File Structure
    • Pair Symmetry
    • Type Management
    • Limitations of FNC
    • Position in the Library
    • Topology (*.top)
      • What Is Topology?
    • Differences from FNC
    • Bonded Potentials in RMC_POT
    • Topology Structure
    • Approach Used by This Library
    • Bond Generation
    • Angle Generation
    • Bond Parameters
    • Angle Parameters
    • Atomic Information
    • Unit Topology
    • Network Topology
    • Unit Topology vs. Network Topology
    • Relationship to the SiO₂ Implementation
    • Role of RmcConstraintWriter
    • JSON Configuration File
      • Overview
    • Configuration Flow
    • network
    • Neighbor Search
      • First
      • Second
    • second_use_first_network
    • Bond Parameters
    • Angle Parameters
    • Atomic Information
    • FNC Types
    • Role of JSON
    • SiO₂-Specific Settings
    • Applying the Library to Other Materials
    • Materials That Are Difficult to Handle
    • Design Philosophy
    • SiO₂ Implementation and Extension to Other Materials
      • Overview
    • SiO₂-Specific Components
    • 1. Definition of Qn
    • 2. SiO₄ Tetrahedra
    • 3. Bond Parameters
    • 4. Angle Parameters
    • General-Purpose Components
      • Structure
      • Neighbor Search
      • Network Model
      • Writer
    • Applicable Materials
      • Materials That Are Relatively Easy to Support
      • Materials Requiring Minor Adjustments
      • Materials Requiring Algorithm Changes
      • Materials That Are Difficult to Support
    • Future Extensions
    • Position of This Library
  • qn_util
    • qn_util package
      • Submodules
      • qn_util.config_error module
      • qn_util.install module
      • qn_util.qn_network_analysis module
      • qn_util.qn_network_builder module
      • qn_util.rmc_constraint_writer module
      • qn_util.vasp_structure module
Qn-Util
  • qn_util
  • View page source

qn_util

  • qn_util package
    • Submodules
    • qn_util.config_error module
    • qn_util.install module
    • qn_util.qn_network_analysis module
    • qn_util.qn_network_builder module
    • qn_util.rmc_constraint_writer module
    • qn_util.vasp_structure module
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