claudecodex

bigdft-dev

Developer guides for BigDFT's Fortran internals: Futile, ATlab, liborbs, PSolver, KB projectors, and the input-variable pipeline.

1 on GitHubby William Dawsonv0.1.0updated 23 days ago
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Plugin bigdft-dev from marketplace bigdft-skills in william-dawson/bigdft-skills. Commands read from the repo's manifest — 23 days ago.

What it installs

Skills (7)

  • bigdft-dev-atlab

    Developer guide for the ATlab library -- simulation domains, grid cells, box iterators, multipole expansions, spherical harmonics, numerical utilities, and field I/O. Use when working with grid operations, boundary conditions, or domain geometry in BigDFT.

  • bigdft-dev-futile

    Guide for writing Fortran code using the Futile library (dictionaries, memory management, YAML I/O, error handling, timing, MPI wrappers). Use when developing or modifying BigDFT Fortran source code.

  • bigdft-dev-liborbs

    Developer guide for the liborbs library -- orbital manipulation, localization regions, wavelet compression, operator application, and the views abstraction. Use when working on SCF algorithms, Hamiltonian operations, or orbital I/O in BigDFT.

  • bigdft-dev-linear-scaling

    Deep reference for BigDFT's linear-scaling DFT optimization internals -- the outer SCF loop, support-function (TMB) optimization, kernel optimization (FOE/NTPoly/direct minimization), confinement handling, hybrid mode, and restart mechanics. Use when debugging linear-scaling convergence behavior, co

  • bigdft-dev-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

  • bigdft-dev-psolver

    Developer guide for the Poisson Solver library -- solving for the Hartree potential from a charge density. Covers kernel creation, solver invocation, boundary conditions, implicit solvation, GPU acceleration, and the FFT-based algorithm. Use when working with electrostatics, Hartree potential, or im

  • bigdft-dev-variables

    Add or modify input variables in BigDFT, CheSS, or PSolver. Covers the full pipeline from YAML definition through code generation, Fortran parsing, and accessing values in code. Use when adding new input parameters or modifying existing ones.

View source on GitHub

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