Decompose Wannier-function densities onto a Gaussian × spherical-harmonic basis - #648

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elinscott:feature/decompose

Commits on Jul 3, 2026

Add w90_decompose module: basis math for WF density decomposition

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5bf9986
Extract WF grid construction into plot_build_wannier_grid

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c754e3c
Add WF density projection, power spectra and output to w90_decompose

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49e2204

Commits on Jul 6, 2026

Wire Wannier-density decomposition into wannier90.x

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63de8e4
Document the wannier_decompose feature

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fa5a7a1
Add test-suite coverage for wannier_decompose

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bf32ef7
Fix grid-index convention mismatch in decompose_project

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80be6b9
Cosmetic cleanup of w90_decompose from review

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303f587
Add physics-pinning tests for wannier_decompose

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c648cb9
Use a triclinic cell for the spherical decompose test

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98cc2d2
Fix MPI hang/abort on UNK read failure in plot_wannier

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76596b3
Merge branch 'fix/plot-unk-error-deadlock' into feature/decompose

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74df04b
Appease pre-commit: fprettify alignment + markdownlint emphasis style

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9ea376c
Add decompose.o to the Makefile build

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9f58040

Commits on Jul 17, 2026

Guard against non-positive/NaN Gaussian decay coefficients in decompose_radial_params

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2f1f208