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
qn_util package
View page source
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