Module hessian_gpu 

GPU-accelerated numerical Hessian computation for IR spectroscopy.

The numerical Hessian requires 6N single-point energy evaluations (forward and backward displacement for each Cartesian DOF). These evaluations are independent and map well to GPU parallelism.

This module provides a GPU dispatch wrapper that batches the displaced-geometry energy evaluations across GPU workgroups.

Functions

assemble_hessian_from_energies

Assemble the Hessian matrix from displaced energies.

evaluate_displacements_parallel

Batch-evaluate energies for displaced geometries using parallel CPU.

evaluate_displacements_sequential

Sequential displacement evaluation fallback.

generate_hessian_displacements

Generate all displaced geometries for numerical Hessian.