Name: Wavefunction Analysis
Author: bjzgcai

Overview

This skill group covers real-space visualization and symmetry analysis of Kohn-Sham wavefunctions from first-principles DFT calculations. These workflows are essential for understanding orbital character, bonding topology, and topological classification of electronic states.

All workflows correspond to VASPKIT menu 51 (tasks 511--516).

Sub-Skills

Sub-Skill	Directory	Description
Real-Space Wavefunction	`real-space-wavefunction/`	Plot wavefunctions (
Wavefunction Parity	`wavefunction-parity/`	Determine parity eigenvalues of wavefunctions at TRIM points for Z2 topological invariant classification (Fu-Kane method).

When to Use

real-space-wavefunction/ -- You need to visualize the spatial distribution of specific electronic states (e.g., defect levels, band-edge states, surface states).

Overview

All workflows correspond to VASPKIT menu 51 (tasks 511--516).

Sub-Skills

Sub-Skill	Directory	Description
Real-Space Wavefunction	`real-space-wavefunction/`	Plot wavefunctions (
Wavefunction Parity	`wavefunction-parity/`	Determine parity eigenvalues of wavefunctions at TRIM points for Z2 topological invariant classification (Fu-Kane method).

When to Use

real-space-wavefunction/ -- You need to visualize the spatial distribution of specific electronic states (e.g., defect levels, band-edge states, surface states).

Wavefunction Analysis

Overview

Sub-Skills

When to Use

Wavefunction Analysis

Overview

Sub-Skills

When to Use

General Prerequisites

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