projectors

Developer guide for Kleinman-Bylander pseudopotential projectors. Covers the HGH/HGH-K projector radial functions, the h_ij coupling matrix, the psppar array layout, normalization, and how to compute nonlocal PSP matrix elements. Use when implementing or debugging nonlocal pseudopotential operations.

william-dawson/bigdft-skills1 installsSynced Aug 27

Works with

Claude CodeCursorCodex CLIGitHub CopilotGemini CLI

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