Module geometry 

Core geometry and state data structures for molecular representations.

This module provides the fundamental data types for representing molecular geometries and electronic states in MECP calculations. It includes:

• Geometry: Molecular structure with element types and Cartesian coordinates
• State: Electronic state with energy, forces, and associated geometry

Unit Conventions

• Coordinates: Stored in Angstrom (Å) - the standard unit for molecular geometry
• Forces/Gradients: Stored in Hartree/Angstrom (Ha/Å) - converted from native QM output
• Energy: Stored in Hartree (Ha)

Structs

Geometry

Represents a molecular geometry with atomic elements and Cartesian coordinates.

State

Represents an electronic state of a molecule with energy, forces, and geometry.

Constants

ANGSTROM_TO_BOHR 🔒

BOHR_TO_ANGSTROM 🔒

Unit conversion constants for coordinate systems

Functions

angstrom_to_bohr

Convert coordinates from Angstroms to Bohrs

bohr_to_angstrom

Convert coordinates from Bohrs to Angstroms

forces_bohr_to_angstrom

Convert forces from Hartree/Bohr to Hartree/Angstrom.