kdotp-generator

Official Resources

• GitHub: https://github.com/yjiang-iop/kdotp-generator
• Publication: Y. Jiang et al., related publications
• License: Check repository

Overview

kdotp-generator is a tool for automatically generating k·p effective Hamiltonians, extending the kdotp-symmetry package. It includes support for magnetic space groups and provides pre-computed results for many magnetic and non-magnetic space groups, enabling rapid model development.

Scientific domain: k·p perturbation theory, magnetic materials, effective Hamiltonians Target user community: Researchers studying magnetic topological materials and developing effective models

Theoretical Methods

• k·p perturbation theory
• Magnetic space group symmetry
• Time-reversal symmetry handling
• Magnetic little group analysis
• Invariant subspace method

Capabilities (CRITICAL)

• Magnetic Groups: Full magnetic space group support
• Pre-computed Database: Results for many groups available
• kdotp-symmetry Extension: Built on proven framework
• Time-Reversal: Proper TR symmetry handling
• Automated Generation: Minimal user input needed
• Multiple Representations: Various basis choices

Sources: GitHub repository, related publications

Key Strengths

Magnetic Support:

• All 1651 magnetic space groups
• Magnetic little groups
• Time-reversal combinations
• Antiferromagnetic systems

Pre-computed Results:

• Database of common cases
• Quick lookup
• Validated results
• Reference implementations

User-Friendly:

• Simple input format
• Automated workflow
• Example library
• Documentation

Inputs & Outputs

• Input formats:

  • Space group number
  • Magnetic space group type
  • k-point specification
  • Basis information

• Output data types:

  • k·p Hamiltonian terms
  • Symmetry-allowed coefficients
  • Model parameters
  • Symbolic expressions

Installation

git clone https://github.com/yjiang-iop/kdotp-generator.git
cd kdotp-generator
pip install -e .

Usage Examples

from kdotp_generator import generate_kp_hamiltonian

# Generate k.p Hamiltonian for magnetic space group
hamiltonian = generate_kp_hamiltonian(
    magnetic_space_group=62.441,  # Pnma with AFM ordering
    kpoint="Gamma",
    order=2
)

# Access pre-computed results
from kdotp_generator.database import get_precomputed
result = get_precomputed(msg_number=62, kpoint="X")

Performance Characteristics

• Speed: Fast with pre-computed database
• Coverage: Extensive magnetic group support
• Accuracy: Symmetry-exact results

Limitations & Known Constraints

• kdotp-symmetry dependency: Requires base package
• Documentation: May be limited
• Magnetic focus: Specialized for magnetic systems

Comparison with Other Tools

• vs kdotp-symmetry: kdotp-generator adds magnetic groups
• vs MagneticKP: Different implementations, similar goals
• Unique strength: Magnetic space group database

Application Areas

• Antiferromagnetic topological materials
• Magnetic Weyl semimetals
• Altermagnets
• Magnetic semiconductors
• Spin-orbit coupled magnets

Best Practices

• Verify magnetic space group assignment
• Check basis conventions
• Validate against DFT bands
• Use appropriate order expansion

Community and Support

• GitHub repository
• Academic development
• Related publications

Verification & Sources

Primary sources:

1. GitHub: https://github.com/yjiang-iop/kdotp-generator

Confidence: VERIFIED

Verification status: ✅ VERIFIED

• GitHub repository: ACCESSIBLE
• Source code: OPEN
• Method: Magnetic k·p generation