Module gediis 

GEDIIS (Geometry Energy Direct Inversion in Iterative Subspace) implementation GEDIIS (Geometry Energy Direct Inversion in Iterative Subspace) implementation.

This module implements the experimental GEDIIS algorithm

Algorithm Overview

GEDIIS extends GDIIS by incorporating energy information into the DIIS matrix. Three variants are available:

• RFO-DIIS: Uses quadratic step overlaps A[i,j] = <q_i, q_j>
• Energy-DIIS: Uses energy-based metric A[i,j] = g_i·R_i + g_j·R_j - g_i·R_j - g_j·R_i
• Simultaneous-DIIS: Combines Energy-DIIS with quadratic terms

References

• Li, X.; Frisch, M. J. J. Chem. Theory Comput. 2006, 2, 835-839.
• Kudin, K. N.; Scuseria, G. E.; Cancès, E. J. Chem. Phys. 2002, 116, 8255.

Structs

EnergyRiseTracker

Tracks energy rises during optimization.

GediisConfig

Configuration for GEDIIS optimizer.

GediisOptimizer

Main GEDIIS optimizer.

Enums

GediisVariant

GEDIIS matrix variant selection.

Functions

compute_dynamic_gediis_weight

Computes dynamic GEDIIS weight based on energy trend.