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JaQMC 0.1.0 documentation - Home JaQMC 0.1.0 documentation - Home

Getting Started

  • Quick Start
  • Core Concepts

Reference

  • Systems
    • Molecules
      • Training
      • Evaluation
    • Solids
      • Training
      • Evaluation
    • Quantum Hall
      • Energy Corrections
      • Training
      • Evaluation
  • Guides
    • Configuring Simulations
    • Running Workflows
    • Wavefunction Architectures
    • How Estimators Work
      • Kinetic energy
      • Ewald summation
      • Pseudopotentials (ECP)
      • Spin-squared
      • Density
      • Loss and gradient
    • Optimizers
      • Robust SR, SPRING, and MARCH
    • Sampling
    • Periodic Boundary Conditions
    • Writers
    • Multi-Device
    • Training Statistics
    • Analyzing Evaluations
    • Analyzing Wavefunctions
    • Troubleshooting
  • Extending JaQMC
    • JAX for JaQMC
    • Runtime Data Conventions
    • Writing Workflows
    • Writing Wavefunctions
    • Custom Components
      • Custom Estimators
      • Custom Optimizers
      • Custom Samplers
      • Custom Writers
    • Configuration System
    • Contributing
  • Roadmap
  • Citing JaQMC
  • API Reference
    • Workflows
    • Work Stages
    • Configuration
    • Wavefunctions
    • Estimators
    • Optimizers
    • Samplers
    • Writers
    • Geometry
    • Atomic data
    • Utilities
  • Repository
  • Show source
  • Suggest edit
  • Open issue

API Reference

API Reference#

Python API documentation for all public classes and functions, generated from source docstrings.

  • Workflows
    • Workflow
    • VMCWorkflow
    • EvaluationWorkflow
    • Workflow configuration
  • Work Stages
    • VMC stage
    • Evaluation stage
    • State classes
  • Configuration
    • Config manager
    • Component wiring
    • Module resolution
    • YAML formatting
    • Config-facing enums
  • Wavefunctions
    • Base class and protocols
    • Output types
    • Input features
    • Backbone architectures
    • Orbital projection and envelope
    • Jastrow factor
    • Data
  • Estimators
    • Base classes
    • Built-in estimators
  • Optimizers
    • Configuration
    • Protocol
    • Optimizers provided by JaQMC
    • Optimizers provided by Optax
    • Learning rate schedules
  • Samplers
    • Configuration
    • Protocols
    • Built-in samplers
  • Writers
    • Configuration
    • Base class
    • Built-in writers
  • Geometry
    • Open boundary conditions
    • Periodic boundary conditions
    • Spherical geometry
  • Atomic data
    • Elements and atoms
    • Self-consistent field (SCF)
    • Gaussian-type orbitals
    • Effective core potentials
    • Electron initialization
    • Pretraining
  • Utilities
    • Function transforms
    • Array utilities
    • Clipping
    • Units
    • Supercell construction
    • Checkpointing
    • Configuration helpers
    • Multi-device parallelism
    • Array type aliases

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