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Repository: dftfeDevelopers/dftfe
Branch: publicGithubDevelop
Commit: 3832b8426e91
Files: 1783
Total size: 92.6 MB
Directory structure:
gitextract_t8wm0m9f/
├── .clang-format
├── .github/
│ └── workflows/
│ └── documentation.yml
├── .gitignore
├── CMakeLists.txt
├── Doxyfile
├── LICENSE
├── README.md
├── authors
├── cmake/
│ ├── FindDFTD3.cmake
│ ├── FindDFTD4.cmake
│ ├── FindELPA.cmake
│ ├── FindNCCL.cmake
│ ├── FindRCCL.cmake
│ └── FindSphinx.cmake
├── data/
│ ├── electronicStructure/
│ │ ├── allElectron/
│ │ │ ├── z1/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ └── psi21.inp
│ │ │ ├── z10/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ └── psi31.inp
│ │ │ ├── z11/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ └── psi32.inp
│ │ │ ├── z12/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ └── psi40.inp
│ │ │ ├── z13/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ ├── psi40.inp
│ │ │ │ ├── psi41.inp
│ │ │ │ ├── psi42.inp
│ │ │ │ └── psi43.inp
│ │ │ ├── z14/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ └── psi31.inp
│ │ │ ├── z15/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ └── psi32.inp
│ │ │ ├── z16/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ └── psi40.inp
│ │ │ ├── z17/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ ├── psi40.inp
│ │ │ │ ├── psi41.inp
│ │ │ │ ├── psi42.inp
│ │ │ │ └── psi43.inp
│ │ │ ├── z18/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ └── psi40.inp
│ │ │ ├── z19/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ └── psi40.inp
│ │ │ ├── z2/
│ │ │ │ └── singleAtomData/
│ │ │ │ └── density.inp
│ │ │ ├── z20/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ └── psi40.inp
│ │ │ ├── z21/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ ├── psi40.inp
│ │ │ │ ├── psi41.inp
│ │ │ │ ├── psi42.inp
│ │ │ │ ├── psi43.inp
│ │ │ │ ├── psi50.inp
│ │ │ │ ├── psi51.inp
│ │ │ │ ├── psi52.inp
│ │ │ │ ├── psi53.inp
│ │ │ │ └── psi54.inp
│ │ │ ├── z22/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ ├── psi40.inp
│ │ │ │ ├── psi41.inp
│ │ │ │ ├── psi42.inp
│ │ │ │ └── psi50.inp
│ │ │ ├── z23/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ ├── psi40.inp
│ │ │ │ └── psi41.inp
│ │ │ ├── z24/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ ├── psi40.inp
│ │ │ │ └── psi41.inp
│ │ │ ├── z25/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ ├── psi40.inp
│ │ │ │ ├── psi41.inp
│ │ │ │ ├── psi42.inp
│ │ │ │ ├── psi43.inp
│ │ │ │ ├── psi50.inp
│ │ │ │ ├── psi51.inp
│ │ │ │ ├── psi52.inp
│ │ │ │ ├── psi53.inp
│ │ │ │ └── psi54.inp
│ │ │ ├── z26/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ ├── psi40.inp
│ │ │ │ ├── psi41.inp
│ │ │ │ ├── psi42.inp
│ │ │ │ └── psi50.inp
│ │ │ ├── z27/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ ├── psi40.inp
│ │ │ │ └── psi41.inp
│ │ │ ├── z28/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ ├── psi40.inp
│ │ │ │ └── psi41.inp
│ │ │ ├── z29/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ ├── psi40.inp
│ │ │ │ ├── psi41.inp
│ │ │ │ ├── psi42.inp
│ │ │ │ ├── psi43.inp
│ │ │ │ ├── psi50.inp
│ │ │ │ ├── psi51.inp
│ │ │ │ ├── psi52.inp
│ │ │ │ ├── psi53.inp
│ │ │ │ └── psi54.inp
│ │ │ ├── z3/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ └── psi21.inp
│ │ │ ├── z30/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ ├── psi40.inp
│ │ │ │ ├── psi41.inp
│ │ │ │ ├── psi42.inp
│ │ │ │ └── psi50.inp
│ │ │ ├── z31/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ ├── psi40.inp
│ │ │ │ ├── psi41.inp
│ │ │ │ └── psi42.inp
│ │ │ ├── z32/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ ├── psi40.inp
│ │ │ │ └── psi41.inp
│ │ │ ├── z33/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ ├── psi40.inp
│ │ │ │ ├── psi41.inp
│ │ │ │ ├── psi42.inp
│ │ │ │ ├── psi43.inp
│ │ │ │ ├── psi50.inp
│ │ │ │ ├── psi51.inp
│ │ │ │ ├── psi52.inp
│ │ │ │ ├── psi53.inp
│ │ │ │ └── psi54.inp
│ │ │ ├── z34/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ ├── psi40.inp
│ │ │ │ ├── psi41.inp
│ │ │ │ ├── psi42.inp
│ │ │ │ └── psi50.inp
│ │ │ ├── z35/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ ├── psi40.inp
│ │ │ │ ├── psi41.inp
│ │ │ │ └── psi42.inp
│ │ │ ├── z36/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ ├── psi40.inp
│ │ │ │ ├── psi41.inp
│ │ │ │ ├── psi42.inp
│ │ │ │ └── psi50.inp
│ │ │ ├── z37/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ ├── psi40.inp
│ │ │ │ ├── psi41.inp
│ │ │ │ ├── psi42.inp
│ │ │ │ ├── psi43.inp
│ │ │ │ ├── psi50.inp
│ │ │ │ ├── psi51.inp
│ │ │ │ ├── psi52.inp
│ │ │ │ ├── psi53.inp
│ │ │ │ ├── psi54.inp
│ │ │ │ ├── psi60.inp
│ │ │ │ ├── psi61.inp
│ │ │ │ ├── psi62.inp
│ │ │ │ ├── psi63.inp
│ │ │ │ ├── psi64.inp
│ │ │ │ └── psi65.inp
│ │ │ ├── z38/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ ├── psi40.inp
│ │ │ │ ├── psi41.inp
│ │ │ │ ├── psi42.inp
│ │ │ │ └── psi50.inp
│ │ │ ├── z39/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ ├── psi40.inp
│ │ │ │ ├── psi41.inp
│ │ │ │ ├── psi42.inp
│ │ │ │ ├── psi50.inp
│ │ │ │ └── psi51.inp
│ │ │ ├── z4/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ └── psi21.inp
│ │ │ ├── z40/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ ├── psi40.inp
│ │ │ │ ├── psi41.inp
│ │ │ │ ├── psi42.inp
│ │ │ │ ├── psi50.inp
│ │ │ │ └── psi51.inp
│ │ │ ├── z41/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ ├── psi40.inp
│ │ │ │ ├── psi41.inp
│ │ │ │ ├── psi42.inp
│ │ │ │ ├── psi43.inp
│ │ │ │ ├── psi50.inp
│ │ │ │ ├── psi51.inp
│ │ │ │ ├── psi52.inp
│ │ │ │ ├── psi53.inp
│ │ │ │ ├── psi54.inp
│ │ │ │ ├── psi60.inp
│ │ │ │ ├── psi61.inp
│ │ │ │ ├── psi62.inp
│ │ │ │ ├── psi63.inp
│ │ │ │ ├── psi64.inp
│ │ │ │ └── psi65.inp
│ │ │ ├── z42/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ ├── psi40.inp
│ │ │ │ ├── psi41.inp
│ │ │ │ ├── psi42.inp
│ │ │ │ └── psi50.inp
│ │ │ ├── z44/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ ├── psi40.inp
│ │ │ │ ├── psi41.inp
│ │ │ │ ├── psi42.inp
│ │ │ │ ├── psi50.inp
│ │ │ │ └── psi51.inp
│ │ │ ├── z45/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ ├── psi40.inp
│ │ │ │ ├── psi41.inp
│ │ │ │ ├── psi42.inp
│ │ │ │ ├── psi43.inp
│ │ │ │ ├── psi50.inp
│ │ │ │ ├── psi51.inp
│ │ │ │ ├── psi52.inp
│ │ │ │ ├── psi53.inp
│ │ │ │ ├── psi54.inp
│ │ │ │ ├── psi60.inp
│ │ │ │ ├── psi61.inp
│ │ │ │ ├── psi62.inp
│ │ │ │ ├── psi63.inp
│ │ │ │ ├── psi64.inp
│ │ │ │ └── psi65.inp
│ │ │ ├── z47/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ ├── psi40.inp
│ │ │ │ ├── psi41.inp
│ │ │ │ ├── psi42.inp
│ │ │ │ ├── psi50.inp
│ │ │ │ └── psi51.inp
│ │ │ ├── z48/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ ├── psi40.inp
│ │ │ │ ├── psi41.inp
│ │ │ │ ├── psi42.inp
│ │ │ │ ├── psi50.inp
│ │ │ │ └── psi51.inp
│ │ │ ├── z49/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ ├── psi40.inp
│ │ │ │ ├── psi41.inp
│ │ │ │ ├── psi42.inp
│ │ │ │ ├── psi43.inp
│ │ │ │ ├── psi50.inp
│ │ │ │ ├── psi51.inp
│ │ │ │ ├── psi52.inp
│ │ │ │ ├── psi53.inp
│ │ │ │ ├── psi54.inp
│ │ │ │ ├── psi60.inp
│ │ │ │ ├── psi61.inp
│ │ │ │ ├── psi62.inp
│ │ │ │ ├── psi63.inp
│ │ │ │ ├── psi64.inp
│ │ │ │ └── psi65.inp
│ │ │ ├── z5/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ └── psi32.inp
│ │ │ ├── z50/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ ├── psi32.inp
│ │ │ │ ├── psi40.inp
│ │ │ │ ├── psi41.inp
│ │ │ │ ├── psi42.inp
│ │ │ │ ├── psi50.inp
│ │ │ │ └── psi51.inp
│ │ │ ├── z6/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ └── psi21.inp
│ │ │ ├── z7/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ ├── psi21.inp
│ │ │ │ ├── psi30.inp
│ │ │ │ ├── psi31.inp
│ │ │ │ └── psi32.inp
│ │ │ ├── z8/
│ │ │ │ └── singleAtomData/
│ │ │ │ ├── density.inp
│ │ │ │ ├── psi10.inp
│ │ │ │ ├── psi20.inp
│ │ │ │ └── psi21.inp
│ │ │ └── z9/
│ │ │ └── singleAtomData/
│ │ │ ├── density.inp
│ │ │ ├── psi10.inp
│ │ │ ├── psi20.inp
│ │ │ ├── psi21.inp
│ │ │ ├── psi30.inp
│ │ │ ├── psi31.inp
│ │ │ └── psi32.inp
│ │ └── pseudoPotential/
│ │ ├── z1/
│ │ │ └── singleAtomData/
│ │ │ └── psi10.inp
│ │ ├── z10/
│ │ │ └── singleAtomData/
│ │ │ ├── psi20.inp
│ │ │ └── psi21.inp
│ │ ├── z11/
│ │ │ └── singleAtomData/
│ │ │ ├── psi20.inp
│ │ │ ├── psi21.inp
│ │ │ └── psi30.inp
│ │ ├── z12/
│ │ │ └── singleAtomData/
│ │ │ ├── psi20.inp
│ │ │ ├── psi21.inp
│ │ │ └── psi30.inp
│ │ ├── z13/
│ │ │ └── singleAtomData/
│ │ │ ├── psi20.inp
│ │ │ ├── psi21.inp
│ │ │ ├── psi30.inp
│ │ │ └── psi31.inp
│ │ ├── z14/
│ │ │ └── singleAtomData/
│ │ │ ├── psi30.inp
│ │ │ └── psi31.inp
│ │ ├── z15/
│ │ │ └── singleAtomData/
│ │ │ ├── psi30.inp
│ │ │ └── psi31.inp
│ │ ├── z16/
│ │ │ └── singleAtomData/
│ │ │ ├── psi30.inp
│ │ │ └── psi31.inp
│ │ ├── z17/
│ │ │ └── singleAtomData/
│ │ │ ├── psi30.inp
│ │ │ └── psi31.inp
│ │ ├── z18/
│ │ │ └── singleAtomData/
│ │ │ ├── psi30.inp
│ │ │ └── psi31.inp
│ │ ├── z2/
│ │ │ └── singleAtomData/
│ │ │ └── psi10.inp
│ │ ├── z20/
│ │ │ └── singleAtomData/
│ │ │ ├── psi30.inp
│ │ │ ├── psi31.inp
│ │ │ └── psi40.inp
│ │ ├── z21/
│ │ │ └── singleAtomData/
│ │ │ ├── psi30.inp
│ │ │ ├── psi31.inp
│ │ │ ├── psi32.inp
│ │ │ └── psi40.inp
│ │ ├── z22/
│ │ │ └── singleAtomData/
│ │ │ ├── psi30.inp
│ │ │ ├── psi31.inp
│ │ │ ├── psi32.inp
│ │ │ └── psi40.inp
│ │ ├── z23/
│ │ │ └── singleAtomData/
│ │ │ ├── psi30.inp
│ │ │ ├── psi31.inp
│ │ │ ├── psi32.inp
│ │ │ └── psi40.inp
│ │ ├── z24/
│ │ │ └── singleAtomData/
│ │ │ ├── psi30.inp
│ │ │ ├── psi31.inp
│ │ │ ├── psi32.inp
│ │ │ └── psi40.inp
│ │ ├── z25/
│ │ │ └── singleAtomData/
│ │ │ ├── psi30.inp
│ │ │ ├── psi31.inp
│ │ │ ├── psi32.inp
│ │ │ └── psi40.inp
│ │ ├── z26/
│ │ │ └── singleAtomData/
│ │ │ ├── psi30.inp
│ │ │ ├── psi31.inp
│ │ │ ├── psi32.inp
│ │ │ └── psi40.inp
│ │ ├── z27/
│ │ │ └── singleAtomData/
│ │ │ ├── psi30.inp
│ │ │ ├── psi31.inp
│ │ │ ├── psi32.inp
│ │ │ └── psi40.inp
│ │ ├── z28/
│ │ │ └── singleAtomData/
│ │ │ ├── psi30.inp
│ │ │ ├── psi31.inp
│ │ │ ├── psi32.inp
│ │ │ └── psi40.inp
│ │ ├── z29/
│ │ │ └── singleAtomData/
│ │ │ ├── psi30.inp
│ │ │ ├── psi31.inp
│ │ │ ├── psi32.inp
│ │ │ └── psi40.inp
│ │ ├── z3/
│ │ │ └── singleAtomData/
│ │ │ ├── psi10.inp
│ │ │ └── psi20.inp
│ │ ├── z30/
│ │ │ └── singleAtomData/
│ │ │ ├── psi30.inp
│ │ │ ├── psi31.inp
│ │ │ ├── psi32.inp
│ │ │ └── psi40.inp
│ │ ├── z31/
│ │ │ └── singleAtomData/
│ │ │ ├── psi32.inp
│ │ │ ├── psi40.inp
│ │ │ └── psi41.inp
│ │ ├── z32/
│ │ │ └── singleAtomData/
│ │ │ ├── psi32.inp
│ │ │ ├── psi40.inp
│ │ │ └── psi41.inp
│ │ ├── z33/
│ │ │ └── singleAtomData/
│ │ │ ├── psi40.inp
│ │ │ └── psi41.inp
│ │ ├── z34/
│ │ │ └── singleAtomData/
│ │ │ ├── psi40.inp
│ │ │ └── psi41.inp
│ │ ├── z35/
│ │ │ └── singleAtomData/
│ │ │ ├── psi40.inp
│ │ │ └── psi41.inp
│ │ ├── z36/
│ │ │ └── singleAtomData/
│ │ │ ├── psi40.inp
│ │ │ └── psi41.inp
│ │ ├── z37/
│ │ │ └── singleAtomData/
│ │ │ ├── psi40.inp
│ │ │ ├── psi41.inp
│ │ │ └── psi50.inp
│ │ ├── z38/
│ │ │ └── singleAtomData/
│ │ │ ├── psi40.inp
│ │ │ ├── psi41.inp
│ │ │ └── psi50.inp
│ │ ├── z39/
│ │ │ └── singleAtomData/
│ │ │ ├── psi40.inp
│ │ │ ├── psi41.inp
│ │ │ ├── psi42.inp
│ │ │ └── psi50.inp
│ │ ├── z4/
│ │ │ └── singleAtomData/
│ │ │ ├── psi10.inp
│ │ │ └── psi20.inp
│ │ ├── z40/
│ │ │ └── singleAtomData/
│ │ │ ├── psi40.inp
│ │ │ ├── psi41.inp
│ │ │ ├── psi42.inp
│ │ │ └── psi50.inp
│ │ ├── z41/
│ │ │ └── singleAtomData/
│ │ │ ├── psi40.inp
│ │ │ ├── psi41.inp
│ │ │ ├── psi42.inp
│ │ │ └── psi50.inp
│ │ ├── z42/
│ │ │ └── singleAtomData/
│ │ │ ├── psi40.inp
│ │ │ ├── psi41.inp
│ │ │ ├── psi42.inp
│ │ │ └── psi50.inp
│ │ ├── z43/
│ │ │ └── singleAtomData/
│ │ │ ├── psi40.inp
│ │ │ ├── psi41.inp
│ │ │ ├── psi42.inp
│ │ │ └── psi50.inp
│ │ ├── z44/
│ │ │ └── singleAtomData/
│ │ │ ├── psi40.inp
│ │ │ ├── psi41.inp
│ │ │ ├── psi42.inp
│ │ │ └── psi50.inp
│ │ ├── z45/
│ │ │ └── singleAtomData/
│ │ │ ├── psi40.inp
│ │ │ ├── psi41.inp
│ │ │ ├── psi42.inp
│ │ │ └── psi50.inp
│ │ ├── z46/
│ │ │ └── singleAtomData/
│ │ │ ├── psi40.inp
│ │ │ ├── psi41.inp
│ │ │ ├── psi42.inp
│ │ │ └── psi50.inp
│ │ ├── z47/
│ │ │ └── singleAtomData/
│ │ │ ├── psi40.inp
│ │ │ ├── psi41.inp
│ │ │ ├── psi42.inp
│ │ │ └── psi50.inp
│ │ ├── z48/
│ │ │ └── singleAtomData/
│ │ │ ├── psi40.inp
│ │ │ ├── psi41.inp
│ │ │ ├── psi42.inp
│ │ │ └── psi50.inp
│ │ ├── z49/
│ │ │ └── singleAtomData/
│ │ │ ├── psi42.inp
│ │ │ ├── psi50.inp
│ │ │ └── psi51.inp
│ │ ├── z5/
│ │ │ └── singleAtomData/
│ │ │ ├── psi20.inp
│ │ │ └── psi21.inp
│ │ ├── z50/
│ │ │ └── singleAtomData/
│ │ │ ├── psi42.inp
│ │ │ ├── psi50.inp
│ │ │ └── psi51.inp
│ │ ├── z51/
│ │ │ └── singleAtomData/
│ │ │ ├── psi42.inp
│ │ │ ├── psi50.inp
│ │ │ └── psi51.inp
│ │ ├── z52/
│ │ │ └── singleAtomData/
│ │ │ ├── psi42.inp
│ │ │ ├── psi50.inp
│ │ │ └── psi51.inp
│ │ ├── z53/
│ │ │ └── singleAtomData/
│ │ │ ├── psi42.inp
│ │ │ ├── psi50.inp
│ │ │ └── psi51.inp
│ │ ├── z54/
│ │ │ └── singleAtomData/
│ │ │ ├── psi42.inp
│ │ │ ├── psi50.inp
│ │ │ └── psi51.inp
│ │ ├── z55/
│ │ │ └── singleAtomData/
│ │ │ ├── psi50.inp
│ │ │ ├── psi51.inp
│ │ │ └── psi60.inp
│ │ ├── z57/
│ │ │ └── singleAtomData/
│ │ │ ├── psi50.inp
│ │ │ ├── psi51.inp
│ │ │ ├── psi52.inp
│ │ │ └── psi60.inp
│ │ ├── z6/
│ │ │ └── singleAtomData/
│ │ │ ├── psi20.inp
│ │ │ └── psi21.inp
│ │ ├── z7/
│ │ │ └── singleAtomData/
│ │ │ ├── psi20.inp
│ │ │ └── psi21.inp
│ │ ├── z72/
│ │ │ └── singleAtomData/
│ │ │ ├── psi50.inp
│ │ │ ├── psi51.inp
│ │ │ ├── psi52.inp
│ │ │ └── psi60.inp
│ │ ├── z73/
│ │ │ └── singleAtomData/
│ │ │ ├── psi50.inp
│ │ │ ├── psi51.inp
│ │ │ ├── psi52.inp
│ │ │ └── psi60.inp
│ │ ├── z74/
│ │ │ └── singleAtomData/
│ │ │ ├── psi50.inp
│ │ │ ├── psi51.inp
│ │ │ ├── psi52.inp
│ │ │ └── psi60.inp
│ │ ├── z75/
│ │ │ └── singleAtomData/
│ │ │ ├── psi50.inp
│ │ │ ├── psi51.inp
│ │ │ ├── psi52.inp
│ │ │ └── psi60.inp
│ │ ├── z76/
│ │ │ └── singleAtomData/
│ │ │ ├── psi50.inp
│ │ │ ├── psi51.inp
│ │ │ ├── psi52.inp
│ │ │ └── psi60.inp
│ │ ├── z77/
│ │ │ └── singleAtomData/
│ │ │ ├── psi50.inp
│ │ │ ├── psi51.inp
│ │ │ ├── psi52.inp
│ │ │ └── psi60.inp
│ │ ├── z78/
│ │ │ ├── singleAtomData/
│ │ │ │ ├── psi50.inp
│ │ │ │ ├── psi51.inp
│ │ │ │ ├── psi52.inp
│ │ │ │ └── psi60.inp
│ │ │ └── singleAtomDataKB/
│ │ │ ├── psi52.inp
│ │ │ ├── psi53.inp
│ │ │ ├── psi60.inp
│ │ │ └── psi61.inp
│ │ ├── z79/
│ │ │ └── singleAtomData/
│ │ │ ├── psi50.inp
│ │ │ ├── psi51.inp
│ │ │ ├── psi52.inp
│ │ │ └── psi60.inp
│ │ ├── z8/
│ │ │ └── singleAtomData/
│ │ │ ├── psi20.inp
│ │ │ └── psi21.inp
│ │ ├── z80/
│ │ │ └── singleAtomData/
│ │ │ ├── psi50.inp
│ │ │ ├── psi51.inp
│ │ │ ├── psi52.inp
│ │ │ └── psi60.inp
│ │ ├── z81/
│ │ │ └── singleAtomData/
│ │ │ ├── psi52.inp
│ │ │ ├── psi60.inp
│ │ │ └── psi61.inp
│ │ └── z9/
│ │ └── singleAtomData/
│ │ ├── psi20.inp
│ │ └── psi21.inp
│ └── meshes/
│ └── allElectron/
│ ├── bodyCenteredCubicCarbon/
│ │ ├── coordinates.inp
│ │ ├── latticeVectors.inp
│ │ └── mesh.inp
│ ├── carbonMonoxide/
│ │ ├── coordinates.inp
│ │ ├── mesh.inp
│ │ └── meshRefined.inp
│ ├── carbonSingleAtom/
│ │ ├── coordinates.inp
│ │ └── mesh.inp
│ ├── methane/
│ │ ├── coordinates.inp
│ │ └── mesh.inp
│ ├── silicon1x1x1NanoCluster/
│ │ ├── coordinates.inp
│ │ └── mesh.inp
│ └── simpleCubicCarbon/
│ ├── coordinates.inp
│ ├── latticeVectors.inp
│ └── mesh.inp
├── demo/
│ ├── ex1/
│ │ ├── N.upf
│ │ ├── coordinates.inp
│ │ ├── domainVectors.inp
│ │ ├── ex1_a.output
│ │ ├── ex1_b.output
│ │ ├── parameterFile_a.prm
│ │ ├── parameterFile_b.prm
│ │ ├── pseudo.inp
│ │ └── relaxationFlags.inp
│ ├── ex2/
│ │ ├── Al.upf
│ │ ├── coordinates.inp
│ │ ├── domainBoundingVectors.inp
│ │ ├── ex2_a.output
│ │ ├── ex2_b.output
│ │ ├── parameterFile_a.prm
│ │ ├── parameterFile_b.prm
│ │ └── pseudo.inp
│ └── ex3/
│ ├── C_ONCV_PBE-1.0.upf
│ ├── coordinates.inp
│ ├── domainVectors.inp
│ ├── ex3.output
│ ├── parameterFile.prm
│ └── pseudo.inp
├── helpers/
│ ├── MATRIXcluster/
│ │ └── setupDevelopPetsc_MATRIX.sh
│ ├── NERSCPerlmutter/
│ │ ├── p4est-setup.sh
│ │ ├── setupUserPerlmutter.sh
│ │ └── setupUserPerlmutterNoPetsc.sh
│ ├── UMGreatLakes/
│ │ ├── setup.sh
│ │ └── setupDevelopPetscMDIInstall.sh
│ ├── p4est-setup.sh
│ └── parameterFile.prm
├── include/
│ ├── AtomCenteredPseudoWavefunctionSpline.h
│ ├── AtomCenteredSphericalFunctionBase.h
│ ├── AtomCenteredSphericalFunctionBessel.h
│ ├── AtomCenteredSphericalFunctionContainer.h
│ ├── AtomCenteredSphericalFunctionCoreDensitySpline.h
│ ├── AtomCenteredSphericalFunctionGaussian.h
│ ├── AtomCenteredSphericalFunctionLocalPotentialSpline.h
│ ├── AtomCenteredSphericalFunctionProjectorSpline.h
│ ├── AtomCenteredSphericalFunctionSinc.h
│ ├── AtomCenteredSphericalFunctionSpline.h
│ ├── AtomCenteredSphericalFunctionValenceDensitySpline.h
│ ├── AtomCenteredSphericalFunctionZOverR.h
│ ├── AtomPseudoWavefunctions.h
│ ├── AtomicBasis.h
│ ├── AtomicBasisData.h
│ ├── AtomicCenteredNonLocalOperator.h
│ ├── AtomicCenteredNonLocalOperatorKernelsDevice.h
│ ├── AuxDensityMatrix.h
│ ├── AuxDensityMatrixFE.h
│ ├── BFGSNonLinearSolver.h
│ ├── BLASWrapper.h
│ ├── Cell.h
│ ├── CompositeData.h
│ ├── DataTypeOverloads.h
│ ├── DeviceAPICalls.h
│ ├── DeviceDataTypeOverloads.cu.h
│ ├── DeviceDataTypeOverloads.h
│ ├── DeviceDataTypeOverloads.hip.h
│ ├── DeviceDataTypeOverloads.sycl.h
│ ├── DeviceExceptions.cu.h
│ ├── DeviceExceptions.h
│ ├── DeviceExceptions.hip.h
│ ├── DeviceExceptions.sycl.h
│ ├── DeviceKernelLauncherHelpers.h
│ ├── DeviceTypeConfig.cu.h
│ ├── DeviceTypeConfig.h
│ ├── DeviceTypeConfig.hip.h
│ ├── DeviceTypeConfig.sycl.h
│ ├── DeviceTypeConfigHalfPrec.cu.h
│ ├── DeviceTypeConfigHalfPrec.h
│ ├── DeviceTypeConfigHalfPrec.hip.h
│ ├── DeviceTypeConfigHalfPrec.sycl.h
│ ├── ExcDFTPlusU.h
│ ├── ExcSSDFunctionalBaseClass.h
│ ├── ExcSSDFunctionalBaseClass.t.cc
│ ├── Exceptions.h
│ ├── Exceptions.t.cc
│ ├── FEBasisOperations.h
│ ├── FEBasisOperationsKernelsInternal.h
│ ├── FECell.h
│ ├── FiniteDifference.h
│ ├── GaussianBasis.h
│ ├── InterpolateCellWiseDataToPoints.h
│ ├── InterpolateFromCellToLocalPoints.h
│ ├── KohnShamDFTBaseOperator.h
│ ├── KohnShamDFTOperatorKernels.h
│ ├── KohnShamDFTStandardEigenOperator.h
│ ├── LBFGSNonLinearSolver.h
│ ├── MDIEngine.h
│ ├── MPICommunicatorP2P.h
│ ├── MPICommunicatorP2PKernels.h
│ ├── MPIPatternP2P.h
│ ├── MPIPatternP2P.t.cc
│ ├── MPIRequestersBase.h
│ ├── MPIRequestersNBX.h
│ ├── MPITags.h
│ ├── MPIWriteOnFile.h
│ ├── MapPointsToCells.h
│ ├── MatrixFree.h
│ ├── MatrixFreeDevice.h
│ ├── MatrixFreeWrapper.def
│ ├── MatrixFreeWrapper.h
│ ├── MemoryManager.h
│ ├── MemorySpaceType.h
│ ├── MemoryStorage.h
│ ├── MemoryStorage.t.cc
│ ├── MemoryTransfer.h
│ ├── MemoryTransfer.t.cc
│ ├── MemoryTransferKernelsDevice.h
│ ├── MultiVector.h
│ ├── MultiVector.t.cc
│ ├── MultiVectorCGSolver.h
│ ├── MultiVectorLinearSolverProblem.h
│ ├── MultiVectorMinResSolver.h
│ ├── MultiVectorPoissonLinearSolverProblem.h
│ ├── NNGGA.h
│ ├── NNLDA.h
│ ├── NNLLMGGA.h
│ ├── NodalData.h
│ ├── OptimizedIndexSet.h
│ ├── OptimizedIndexSet.t.cc
│ ├── PeriodicTable.h
│ ├── QuadDataCompositeWrite.h
│ ├── RTreeBox.h
│ ├── RTreePoint.h
│ ├── SlaterBasis.h
│ ├── SphericalFunctionUtil.h
│ ├── StringOperations.h
│ ├── TransferBetweenMeshesIncompatiblePartitioning.h
│ ├── TypeConfig.h
│ ├── XCfunctionalDefs/
│ │ ├── gga_c_pbe.h
│ │ ├── gga_x_lb.h
│ │ ├── gga_x_pbe.h
│ │ ├── gga_x_rpbe.h
│ │ ├── lda_c_pw.h
│ │ ├── lda_c_pz.h
│ │ ├── lda_c_vwn.h
│ │ ├── lda_x_slater.h
│ │ ├── mgga_c_r2scan.h
│ │ ├── mgga_c_scan.h
│ │ ├── mgga_x_r2scan.h
│ │ ├── mgga_x_scan.h
│ │ └── xc_params.h
│ ├── atomCenteredPostProcessing.h
│ ├── cgPRPNonLinearSolver.h
│ ├── chebyshevOrthogonalizedSubspaceIterationSolver.h
│ ├── chebyshevOrthogonalizedSubspaceIterationSolverDevice.h
│ ├── computeAuxProjectedDensityMatrixFromPSI.h
│ ├── configurationalForce.h
│ ├── configurationalForceKernels.h
│ ├── constants.h
│ ├── constraintMatrixInfo.h
│ ├── constraintMatrixInfoDeviceKernels.h
│ ├── dealiiLinearSolver.h
│ ├── dealiiLinearSolverProblem.h
│ ├── densityCalculator.h
│ ├── densityCalculatorDeviceKernels.h
│ ├── densityFirstOrderResponseCalculator.h
│ ├── deviceDirectCCLWrapper.h
│ ├── deviceKernelsGeneric.h
│ ├── dft.h
│ ├── dftBase.h
│ ├── dftParameters.h
│ ├── dftUtils.h
│ ├── dftd.h
│ ├── dftfeDataTypes.h
│ ├── dftfeWrapper.h
│ ├── eigenSolver.h
│ ├── elpaScalaManager.h
│ ├── energyCalculator.h
│ ├── eshelbyTensor.h
│ ├── eshelbyTensorSpinPolarized.h
│ ├── excDensityGGAClass.h
│ ├── excDensityLDAClass.h
│ ├── excDensityLLMGGAClass.h
│ ├── excDensityPositivityCheckTypes.h
│ ├── excManager.h
│ ├── excManagerKernels.h
│ ├── excTauMGGAClass.h
│ ├── exchangeCorrelationFunctionalEvaluation.def
│ ├── exchangeCorrelationFunctionalEvaluator.h
│ ├── expConfiningPotential.h
│ ├── feevaluationWrapper.def
│ ├── feevaluationWrapper.h
│ ├── feevaluationWrapper3Comp.def
│ ├── fileReaders.h
│ ├── forceWfcContractions.h
│ ├── forceWfcContractionsDeviceKernels.h
│ ├── functionalTest.h
│ ├── geoOptCell.h
│ ├── geoOptIon.h
│ ├── geometryOptimizationClass.h
│ ├── git_info.h.in
│ ├── groupSymmetry.h
│ ├── headers.h
│ ├── hubbardClass.h
│ ├── kerkerSolverProblem.h
│ ├── kerkerSolverProblemDevice.h
│ ├── kerkerSolverProblemWrapper.def
│ ├── kerkerSolverProblemWrapper.h
│ ├── lapack_support.h
│ ├── libraryMDI.h
│ ├── linearAlgebraOperations.h
│ ├── linearAlgebraOperationsCPU.h
│ ├── linearAlgebraOperationsDevice.h
│ ├── linearAlgebraOperationsDeviceKernels.h
│ ├── linearAlgebraOperationsInternal.h
│ ├── linearSolver.h
│ ├── linearSolverCGDevice.h
│ ├── linearSolverCGDeviceKernels.h
│ ├── linearSolverDevice.h
│ ├── linearSolverProblemDevice.h
│ ├── meshGenUtils.h
│ ├── meshMovement.h
│ ├── meshMovementAffineTransform.h
│ ├── meshMovementGaussian.h
│ ├── mixingClass.h
│ ├── molecularDynamicsClass.h
│ ├── nonLinearSolver.h
│ ├── nonlinearSolverFunction.h
│ ├── nonlinearSolverProblem.h
│ ├── nudgedElasticBandClass.h
│ ├── oncvClass.h
│ ├── operator.h
│ ├── poissonSolverProblem.h
│ ├── poissonSolverProblemDevice.h
│ ├── poissonSolverProblemWrapper.def
│ ├── poissonSolverProblemWrapper.h
│ ├── process_grid.h
│ ├── pseudoConverter.h
│ ├── pseudoUtils.h
│ ├── pseudopotentialBaseClass.h
│ ├── runParameters.h
│ ├── scalapack.templates.h
│ ├── scalapackWrapper.h
│ ├── solveVselfInBinsDevice.h
│ ├── solveVselfInBinsDeviceKernels.h
│ ├── sphericalHarmonicUtils.h
│ ├── triangulationManager.h
│ ├── vectorUtilities.h
│ └── vselfBinsManager.h
├── indentationStandard/
│ ├── README
│ ├── compile_clang_format
│ ├── download_clang_format
│ ├── indent-all
│ └── indent_common.sh
├── postProcessing/
│ └── postprocessModules.py
├── pseudoConverters/
│ └── pseudoPotentialToDftfeConverter.cc
├── setupDevelopPetsc.sh
├── setupDevelopPetscMATRIX.sh
├── setupUser.sh
├── setupUserPetsc.sh
├── src/
│ ├── TransferBetweenMeshes/
│ │ ├── InterpolateCellWiseDataToPoints.cpp
│ │ ├── InterpolateFromCellToLocalPoints.cpp
│ │ ├── MapPointsToCells.t.cc
│ │ └── TransferBetweenMeshesIncompatiblePartitioning.cpp
│ ├── apiTest.cc
│ ├── atom/
│ │ ├── AtomCenteredPseudoWavefunctionSpline.cpp
│ │ ├── AtomCenteredSphericalFunctionBase.cc
│ │ ├── AtomCenteredSphericalFunctionBessel.cc
│ │ ├── AtomCenteredSphericalFunctionContainer.cc
│ │ ├── AtomCenteredSphericalFunctionCoreDensitySpline.cc
│ │ ├── AtomCenteredSphericalFunctionGaussian.cc
│ │ ├── AtomCenteredSphericalFunctionLocalPotentialSpline.cc
│ │ ├── AtomCenteredSphericalFunctionProjectorSpline.cc
│ │ ├── AtomCenteredSphericalFunctionSinc.cc
│ │ ├── AtomCenteredSphericalFunctionSpline.cc
│ │ ├── AtomCenteredSphericalFunctionValenceDensitySpline.cc
│ │ ├── AtomCenteredSphericalFunctionZOverR.cc
│ │ ├── AtomPseudoWavefunctions.cc
│ │ ├── AtomicCenteredNonLocalOperator.cc
│ │ └── AtomicCenteredNonLocalOperatorKernelsDevice.cc
│ ├── dft/
│ │ ├── applyHomogeneousDirichletBC.cc
│ │ ├── applyMultipoleDirichletBC.cc
│ │ ├── atomicRho.cc
│ │ ├── charge.cc
│ │ ├── computeAuxProjectedDensityMatrixFromPSI.cc
│ │ ├── computeOutputDensityDirectionalDerivative.cc
│ │ ├── createBinsSanityCheck.cc
│ │ ├── density.cc
│ │ ├── densityCalculator.cc
│ │ ├── densityCalculatorDeviceKernels.cc
│ │ ├── densityFirstOrderResponseCalculator.cc
│ │ ├── densityFirstOrderResponseCalculatorDeviceKernels.cc
│ │ ├── dft.cc
│ │ ├── dft.inst.cc
│ │ ├── dftd.cc
│ │ ├── dos.cc
│ │ ├── energyCalculator.cc
│ │ ├── energyDensity.cc
│ │ ├── expConfiningPotential.cpp
│ │ ├── femUtilityFunctions.cc
│ │ ├── fermiEnergy.cc
│ │ ├── generateImageCharges.cc
│ │ ├── initBoundaryConditions.cc
│ │ ├── initCoreRho.cc
│ │ ├── initElectronicFields.cc
│ │ ├── initPseudoLocal.cc
│ │ ├── initRho.cc
│ │ ├── initUnmovedTriangulation.cc
│ │ ├── initkPointData.cc
│ │ ├── kerker.cc
│ │ ├── kohnShamEigenSolve.cc
│ │ ├── localizationLength.cc
│ │ ├── locatenodes.cc
│ │ ├── lowrankApproxScfDielectricMatrixInv.cc
│ │ ├── lowrankApproxScfDielectricMatrixInvSpinPolarized.cc
│ │ ├── moveAtoms.cc
│ │ ├── moveMeshToAtoms.cc
│ │ ├── pRefinedDoFHandler.cc
│ │ ├── psiInitialGuess.cc
│ │ ├── publicMethods.cc
│ │ ├── restart.cc
│ │ ├── solveBands.cc
│ │ ├── solveNSCF.cc
│ │ ├── solveVselfInBins.cc
│ │ ├── solveVselfInBinsDevice.cc
│ │ ├── solveVselfInBinsDeviceKernels.cc
│ │ └── vselfBinsManager.cc
│ ├── dftOperator/
│ │ ├── KohnShamDFTBaseOperator.cc
│ │ ├── KohnShamDFTStandardEigenOperator.cc
│ │ ├── KohnShamHamiltonianOperatorDeviceKernels.cc
│ │ └── veffPrimeForLRDM.cc
│ ├── dftfeWrapper.cc
│ ├── excManager/
│ │ ├── AtomicBasisData.cpp
│ │ ├── AuxDensityMatrixFE.cpp
│ │ ├── ExcDFTPlusU.cpp
│ │ ├── GaussianBasis.cpp
│ │ ├── NNGGA.cc
│ │ ├── NNLDA.cc
│ │ ├── NNLLMGGA.cpp
│ │ ├── SlaterBasis.cpp
│ │ ├── excDensityGGAClass.cpp
│ │ ├── excDensityLDAClass.cpp
│ │ ├── excDensityLLMGGAClass.cpp
│ │ ├── excManager.cpp
│ │ ├── excManagerDeviceKernels.cc
│ │ ├── excTauMGGAClass.cpp
│ │ ├── exchangeCorrelationFunctionalEvaluatorCPU.cc
│ │ ├── exchangeCorrelationFunctionalEvaluatorDevice.cc
│ │ └── hubbardClass.cpp
│ ├── force/
│ │ ├── configurationalForce.cc
│ │ └── configurationalForceKernels.cc
│ ├── geoOpt/
│ │ ├── geoOptCell.cc
│ │ ├── geoOptIon.cc
│ │ └── geometryOptimizationClass.cc
│ ├── helmholtz/
│ │ ├── kerkerSolverProblem.cc
│ │ ├── kerkerSolverProblemDevice.cc
│ │ └── kerkerSolverProblemDevice.inst.cc
│ ├── linAlg/
│ │ ├── elpaScalaManager.cc
│ │ ├── linearAlgebraOperationsCPU.cc
│ │ ├── linearAlgebraOperationsDevice.cc
│ │ ├── linearAlgebraOperationsDeviceKernels.cc
│ │ ├── linearAlgebraOperationsInternal.cc
│ │ ├── linearAlgebraOperationsOpt.cc
│ │ ├── mixingClass.cc
│ │ ├── process_grid.cc
│ │ ├── pseudoGS.cc
│ │ ├── pseudoGSDevice.cc
│ │ ├── rayleighRitzDevice.cc
│ │ └── scalapackWrapper.cc
│ ├── main.cc
│ ├── matrixFree/
│ │ ├── MatrixFree.cc
│ │ ├── MatrixFree.inst.cc
│ │ ├── MatrixFreeDevice.cc
│ │ ├── MatrixFreeDevice.cu.cc
│ │ ├── MatrixFreeDevice.hip.cc
│ │ ├── MatrixFreeDevice.inst.cc
│ │ └── MatrixFreeDevice.sycl.cc
│ ├── md/
│ │ └── molecularDynamicsClass.cc
│ ├── mdi/
│ │ ├── MDIEngine.cpp
│ │ ├── README.md
│ │ └── libraryMDI.cpp
│ ├── neb/
│ │ └── nudgedElasticBandClass.cc
│ ├── poisson/
│ │ ├── MultiVectorPoissonLinearSolverProblem.cpp
│ │ ├── poissonSolverProblem.cc
│ │ ├── poissonSolverProblem.inst.cc
│ │ ├── poissonSolverProblemDevice.cc
│ │ └── poissonSolverProblemDevice.inst.cc
│ ├── pseudo/
│ │ └── oncv/
│ │ ├── atomCenteredPostProcessing.cc
│ │ └── oncvClass.cc
│ ├── solvers/
│ │ ├── BFGSInverseDFTSolver.cpp
│ │ ├── MultiVectorCGSolver.cpp
│ │ ├── MultiVectorMinResSolver.cpp
│ │ ├── cgSolvers/
│ │ │ ├── BFGSNonLinearSolver.cc
│ │ │ ├── LBFGSNonLinearSolver.cc
│ │ │ └── cgPRPNonLinearSolver.cc
│ │ ├── dealiiLinearSolver.cc
│ │ ├── dealiiLinearSolverProblem.cc
│ │ ├── eigenSolver.cc
│ │ ├── eigenSolvers/
│ │ │ ├── chebyshevOrthogonalizedSubspaceIterationSolver.cc
│ │ │ └── chebyshevOrthogonalizedSubspaceIterationSolverDevice.cc
│ │ ├── linearSolver.cc
│ │ ├── linearSolverCGDevice.cc
│ │ ├── linearSolverCGDeviceKernels.cc
│ │ ├── linearSolverDevice.cc
│ │ ├── linearSolverProblemDevice.cc
│ │ ├── nonLinearSolver.cc
│ │ └── nonlinearSolverProblem.cc
│ ├── symmetry/
│ │ └── groupSymmetry.cc
│ └── triangulation/
│ ├── meshMovement/
│ │ ├── meshMovement.cc
│ │ ├── meshMovementAffineTransform.cc
│ │ └── meshMovementGaussian.cc
│ └── triangulationManager/
│ ├── generateMesh.cc
│ ├── restartUtils.cc
│ └── triangulationManager.cc
├── tests/
│ └── dft/
│ ├── allElectron/
│ │ ├── complex/
│ │ │ ├── CMakeLists.txt
│ │ │ ├── silicon_01.mpirun=16.output
│ │ │ ├── silicon_01.prm.in
│ │ │ ├── silicon_01_b.mpirun=16.output
│ │ │ ├── silicon_01_b.prm.in
│ │ │ ├── silicon_coordinates.inp
│ │ │ └── silicon_domainBoundingVectors.inp
│ │ └── real/
│ │ ├── CMakeLists.txt
│ │ ├── methane_01.mpirun=4.output
│ │ ├── methane_01.mpirun=8.output
│ │ ├── methane_01.prm.in
│ │ ├── methane_01_b.mpirun=8.output
│ │ ├── methane_01_b.prm.in
│ │ ├── methane_coordinates.inp
│ │ ├── methane_domainVectors.inp
│ │ ├── oxgen_2neg.mpirun=16.output
│ │ ├── oxgen_2neg.prm.in
│ │ ├── oxygenMolecule_01.mpirun=4.output
│ │ ├── oxygenMolecule_01.prm.in
│ │ ├── oxygenMolecule_coordinates.inp
│ │ ├── oxygenMolecule_domainVectors.inp
│ │ ├── oxygen_2neg_coordinates.inp
│ │ └── oxygen_2neg_domainVectors.inp
│ └── pseudopotential/
│ ├── complex/
│ │ ├── 13-Al.LDA.upf
│ │ ├── Al_ONCV_PBE-1.0.upf
│ │ ├── Al_pd.upf
│ │ ├── C.upf
│ │ ├── CMakeLists.txt
│ │ ├── C_ONCV_PBE-1.0.upf
│ │ ├── Cu.upf
│ │ ├── Fe.upf
│ │ ├── Fe_ONCV_PBE-1.2.upf
│ │ ├── Fe_ONCV_PBE-1.2_sg15.upf
│ │ ├── Ge.upf
│ │ ├── LGPSMD_coordinates.inp
│ │ ├── LGPSMD_domainBoundingVectors.inp
│ │ ├── LGPSMD_pseudo.inp
│ │ ├── Li.upf
│ │ ├── Mass.inp
│ │ ├── Mg_ONCV_PBE-1.0.upf
│ │ ├── MnFR.upf
│ │ ├── N_ONCV_PBE-1.0.upf
│ │ ├── P.upf
│ │ ├── Pt.upf
│ │ ├── S.upf
│ │ ├── SiFR.upf
│ │ ├── TiAl_coordinates.inp
│ │ ├── TiAl_domainVectors.inp
│ │ ├── TiAl_hubbard.inp
│ │ ├── TiAl_hubbard.mpirun=32.output
│ │ ├── TiAl_hubbard.prm.in
│ │ ├── TiAl_hubbard_singlePrec.mpirun=32.output
│ │ ├── TiAl_hubbard_singlePrec.prm.in
│ │ ├── TiAl_pseudo.inp
│ │ ├── Ti_pd.upf
│ │ ├── bccFe_01_a.mpirun=8.output
│ │ ├── bccFe_01_a.prm.in
│ │ ├── bccFe_01_b.mpirun=8.output
│ │ ├── bccFe_01_b.prm.in
│ │ ├── bccFe_afm.mpirun=32.output
│ │ ├── bccFe_afm.prm.in
│ │ ├── bccFe_afm_coordinates.inp
│ │ ├── bccFe_domainVectors.inp
│ │ ├── bccFe_fm.mpirun=32.output
│ │ ├── bccFe_fm.prm.in
│ │ ├── bccFe_fm_b.mpirun=32.output
│ │ ├── bccFe_fm_b.prm.in
│ │ ├── bccFe_fm_coordinates.inp
│ │ ├── bccFe_fm_coordinates_distorted.inp
│ │ ├── bccFe_fm_scan.mpirun=32.output
│ │ ├── bccFe_fm_scan.prm.in
│ │ ├── bccFe_fm_scan_kerker.mpirun=32.output
│ │ ├── bccFe_fm_scan_kerker.prm.in
│ │ ├── bccFe_fm_scan_useLibxcFalse.mpirun=32.output
│ │ ├── bccFe_fm_scan_useLibxcFalse.prm.in
│ │ ├── bccFe_pseudo.inp
│ │ ├── bccFe_pseudo_scan.inp
│ │ ├── cubicAlONCV_coordinates.inp
│ │ ├── cubicAlPrim_01.mpirun=4.output
│ │ ├── cubicAlPrim_01.prm.in
│ │ ├── cubicAlPrim_01_b.mpirun=4.output
│ │ ├── cubicAlPrim_01_b.prm.in
│ │ ├── cubicAlPrim_02.mpirun=8.output
│ │ ├── cubicAlPrim_02.prm.in
│ │ ├── cubicAlPrim_02_b.mpirun=8.output
│ │ ├── cubicAlPrim_02_b.prm.in
│ │ ├── cubicAl_coordinates.inp
│ │ ├── cubicAl_domainBoundingVectors.inp
│ │ ├── d3/
│ │ │ ├── CMakeLists.txt
│ │ │ ├── d3_graphite.mpirun=24.output
│ │ │ ├── d3_graphite.prm.in
│ │ │ ├── graphite_coordinates.inp
│ │ │ ├── graphite_domainVectors.inp
│ │ │ └── pseudographite.inp
│ │ ├── d4/
│ │ │ ├── CMakeLists.txt
│ │ │ ├── d4_graphite.mpirun=24.output
│ │ │ ├── d4_graphite.prm.in
│ │ │ ├── graphite_coordinates.inp
│ │ │ ├── graphite_domainVectors.inp
│ │ │ └── pseudographite.inp
│ │ ├── fccAl_01.mpirun=4.output
│ │ ├── fccAl_01.mpirun=8.output
│ │ ├── fccAl_01.prm.in
│ │ ├── fccAl_02.mpirun=16.output
│ │ ├── fccAl_02.prm.in
│ │ ├── fccAl_02FullMassMatrix.mpirun=16.output
│ │ ├── fccAl_02FullMassMatrix.prm.in
│ │ ├── fccAl_02RChFSIFalse.mpirun=16.output
│ │ ├── fccAl_02RChFSIFalse.prm.in
│ │ ├── fccAl_02_c.mpirun=16.output
│ │ ├── fccAl_02_c.prm.in
│ │ ├── fccAl_02_d.mpirun=16.output
│ │ ├── fccAl_02_d.prm.in
│ │ ├── fccAl_02_e.mpirun=16.output
│ │ ├── fccAl_02_e.prm.in
│ │ ├── fccAl_03.mpirun=16.output
│ │ ├── fccAl_03.prm.in
│ │ ├── fccAl_04.mpirun=16.output
│ │ ├── fccAl_04.prm.in
│ │ ├── fccAl_05.mpirun=16.output
│ │ ├── fccAl_05.prm.in
│ │ ├── fccAl_coordinates.inp
│ │ ├── fccAl_domainBoundingVectors.inp
│ │ ├── fcc_feCuPt2_01_a.mpirun=8.output
│ │ ├── fcc_feCuPt2_01_a.prm.in
│ │ ├── fcc_feCuPt2_01_b.mpirun=8.output
│ │ ├── fcc_feCuPt2_01_b.prm.in
│ │ ├── fcc_feCuPt2_coordinates.inp
│ │ ├── fcc_feCuPt2_domainVectors.inp
│ │ ├── graphene_01.mpirun=4.output
│ │ ├── graphene_01.prm.in
│ │ ├── graphene_01_b.mpirun=16.output
│ │ ├── graphene_01_b.prm.in
│ │ ├── graphene_coordinates.inp
│ │ ├── graphene_domainBoundingVectors.inp
│ │ ├── hcpAlPrim_coordinates.inp
│ │ ├── hcpAlPrim_domainBoundingVectors.inp
│ │ ├── hcpMgPrim_01.mpirun=3.output
│ │ ├── hcpMgPrim_01.mpirun=5.output
│ │ ├── hcpMgPrim_01.prm.in
│ │ ├── hcpMgPrim_01_b.mpirun=5.output
│ │ ├── hcpMgPrim_01_b.prm.in
│ │ ├── hcpMgPrim_01_c.mpirun=3.output
│ │ ├── hcpMgPrim_01_c.mpirun=5.output
│ │ ├── hcpMgPrim_01_c.prm.in
│ │ ├── hcpMgPrim_01_d.mpirun=8.output
│ │ ├── hcpMgPrim_01_d.prm.in
│ │ ├── hcpMgPrim_01_e.mpirun=8.output
│ │ ├── hcpMgPrim_01_e.prm.in
│ │ ├── hcpMgPrim_02.mpirun=4.output
│ │ ├── hcpMgPrim_02.mpirun=8.output
│ │ ├── hcpMgPrim_02.prm.in
│ │ ├── hcpMgPrim_02_b.mpirun=8.output
│ │ ├── hcpMgPrim_02_b.prm.in
│ │ ├── hcpMgPrim_02_c.mpirun=8.output
│ │ ├── hcpMgPrim_02_c.prm.in
│ │ ├── hcpMgPrim_02_d.mpirun=8.output
│ │ ├── hcpMgPrim_02_d.prm.in
│ │ ├── hcpMgPrim_03.mpirun=3.output
│ │ ├── hcpMgPrim_03.mpirun=5.output
│ │ ├── hcpMgPrim_03.prm.in
│ │ ├── hcpMgPrim_04.mpirun=4.output
│ │ ├── hcpMgPrim_04.mpirun=8.output
│ │ ├── hcpMgPrim_04.prm.in
│ │ ├── hcpMgPrim_04_b.mpirun=4.output
│ │ ├── hcpMgPrim_04_b.mpirun=8.output
│ │ ├── hcpMgPrim_04_b.prm.in
│ │ ├── hcpMgPrim_05.mpirun=3.output
│ │ ├── hcpMgPrim_05.mpirun=5.output
│ │ ├── hcpMgPrim_05.prm.in
│ │ ├── hcpMgPrim_06.mpirun=11.output
│ │ ├── hcpMgPrim_06.mpirun=7.output
│ │ ├── hcpMgPrim_06.prm.in
│ │ ├── hcpMgPrim_06_b.mpirun=11.output
│ │ ├── hcpMgPrim_06_b.mpirun=7.output
│ │ ├── hcpMgPrim_06_b.prm.in
│ │ ├── hcpMgPrim_07.mpirun=8.output
│ │ ├── hcpMgPrim_07.prm.in
│ │ ├── hcpMgPrim_07_b.mpirun=8.output
│ │ ├── hcpMgPrim_07_b.prm.in
│ │ ├── hcpMgPrim_coordinates.inp
│ │ ├── hcpMgPrim_domainBoundingVectors.inp
│ │ ├── kPoint2x2x2File
│ │ ├── mdLGPSNVE_01.mpirun=32.output
│ │ ├── mdLGPSNVE_01.prm.in
│ │ ├── mdLGPSNVE_02.mpirun=32.output
│ │ ├── mdLGPSNVE_02.prm.in
│ │ ├── mnsi_coordinates.inp
│ │ ├── mnsi_domainVectors.inp
│ │ ├── mnsi_ncsoc.mpirun=32.output
│ │ ├── mnsi_ncsoc.prm.in
│ │ ├── mnsi_pseudo.inp
│ │ ├── nitrogenMolecule_02.mpirun=10.output
│ │ ├── nitrogenMolecule_02.prm.in
│ │ ├── nitrogenMolecule_coordinates2.inp
│ │ ├── nitrogenMolecule_domainVectors.inp
│ │ ├── nitrogenMolecule_relaxationFlags.inp
│ │ ├── pseudoAlKB.inp
│ │ ├── pseudoAlONCV.inp
│ │ ├── pseudoCarbon.inp
│ │ ├── pseudoMgONCV.inp
│ │ ├── pseudoNGGA.inp
│ │ ├── pseudo_bccFe_01.inp
│ │ └── pseudo_feCuPt2.inp
│ └── real/
│ ├── 13-Al.LDA.upf
│ ├── Al.upf
│ ├── AlNLCC.upf
│ ├── Al_ONCV_PBE-1.0.upf
│ ├── CMakeLists.txt
│ ├── CNLCC.upf
│ ├── C_ONCV_PBE-1.2_sg15.upf
│ ├── H.upf
│ ├── H3NEB_coordinates.inp
│ ├── H3NEB_domainBoundingVectors.inp
│ ├── H3NEB_ionRelaxFlags.inp
│ ├── H3NEB_pseudo.inp
│ ├── HNLCC.upf
│ ├── H_ONCV_PBE-1.2_sg15.upf
│ ├── Kr.upf
│ ├── Mass.inp
│ ├── Mg_ONCV_PBE-1.0.upf
│ ├── N2_Mass.inp
│ ├── N_ONCV_PBE-1.0.upf
│ ├── Ni_pd.upf
│ ├── Pt3Ni_coordinates.inp
│ ├── Pt3Ni_domainVectors.inp
│ ├── Pt3Ni_hubbard.inp
│ ├── Pt3Ni_hubbard_spin.mpirun=32.output
│ ├── Pt3Ni_hubbard_spin.prm.in
│ ├── Pt3Ni_hubbard_spin_singlePrec.mpirun=32.output
│ ├── Pt3Ni_hubbard_spin_singlePrec.prm.in
│ ├── Pt3Ni_pseudo.inp
│ ├── Pt_pd.upf
│ ├── aluminumMD_coordinates.inp
│ ├── aluminumMD_domainBoundingVectors.inp
│ ├── aluminumMD_pseudo.inp
│ ├── aluminumSingleAtom_01.mpirun=3.output
│ ├── aluminumSingleAtom_01.mpirun=4.output
│ ├── aluminumSingleAtom_01.prm.in
│ ├── aluminumSingleAtom_01_b.mpirun=4.output
│ ├── aluminumSingleAtom_01_b.prm.in
│ ├── aluminumSingleAtom_01_b_coordinates.inp
│ ├── aluminumSingleAtom_01_b_domainBoundingVectors.inp
│ ├── aluminumSingleAtom_coordinates.inp
│ ├── aluminumSingleAtom_domainBoundingVectors.inp
│ ├── d3/
│ │ ├── CMakeLists.txt
│ │ ├── d3_kryptondimer.mpirun=12.output
│ │ ├── d3_kryptondimer.prm.in
│ │ ├── kryptonDimer_coordinates.inp
│ │ ├── kryptonDimer_domainVectors.inp
│ │ ├── kryptonDimer_relaxationFlags.inp
│ │ └── pseudoKr.inp
│ ├── d4/
│ │ ├── CMakeLists.txt
│ │ ├── d4_kryptondimer.mpirun=12.output
│ │ ├── d4_kryptondimer.prm.in
│ │ ├── kryptonDimer_coordinates.inp
│ │ ├── kryptonDimer_domainVectors.inp
│ │ ├── kryptonDimer_relaxationFlags.inp
│ │ └── pseudoKr.inp
│ ├── fccAlPert_01.mpirun=24.output
│ ├── fccAlPert_01.prm.in
│ ├── fccAlPert_01_b.mpirun=24.output
│ ├── fccAlPert_01_b.prm.in
│ ├── fccAlPert_01_c.mpirun=24.output
│ ├── fccAlPert_01_c.prm.in
│ ├── fccAlPert_01_d.mpirun=24.output
│ ├── fccAlPert_01_d.prm.in
│ ├── fccAlPert_coordinates.inp
│ ├── fccAlPert_domainBoundingVectors.inp
│ ├── hcpAlPrim_coordinates.inp
│ ├── hcpAlPrim_domainBoundingVectors.inp
│ ├── hcpMgPrim_01.mpirun=3.output
│ ├── hcpMgPrim_01.mpirun=5.output
│ ├── hcpMgPrim_01.prm.in
│ ├── hcpMgPrim_01_b.mpirun=5.output
│ ├── hcpMgPrim_01_b.prm.in
│ ├── hcpMgPrim_01_c.mpirun=16.output
│ ├── hcpMgPrim_01_c.mpirun=8.output
│ ├── hcpMgPrim_01_c.prm.in
│ ├── hcpMgPrim_01_d.mpirun=12.output
│ ├── hcpMgPrim_01_d.mpirun=8.output
│ ├── hcpMgPrim_01_d.prm.in
│ ├── hcpMgPrim_01_g.mpirun=8.output
│ ├── hcpMgPrim_01_g.prm.in
│ ├── hcpMgPrim_01_h.mpirun=5.output
│ ├── hcpMgPrim_01_h.prm.in
│ ├── hcpMgPrim_01_l.mpirun=8.output
│ ├── hcpMgPrim_01_l.prm.in
│ ├── hcpMgPrim_01_s.mpirun=5.output
│ ├── hcpMgPrim_01_s.prm.in
│ ├── hcpMgPrim_01_t.mpirun=3.output
│ ├── hcpMgPrim_01_t.prm.in
│ ├── hcpMgPrim_02.mpirun=3.output
│ ├── hcpMgPrim_02.mpirun=5.output
│ ├── hcpMgPrim_02.prm.in
│ ├── hcpMgPrim_02_b.mpirun=3.output
│ ├── hcpMgPrim_02_b.mpirun=5.output
│ ├── hcpMgPrim_02_b.prm.in
│ ├── hcpMgPrim_03.mpirun=5.output
│ ├── hcpMgPrim_03.mpirun=8.output
│ ├── hcpMgPrim_03.prm.in
│ ├── hcpMgPrim_03_b.mpirun=5.output
│ ├── hcpMgPrim_03_b.mpirun=8.output
│ ├── hcpMgPrim_03_b.prm.in
│ ├── hcpMgPrim_03_c.mpirun=12.output
│ ├── hcpMgPrim_03_c.mpirun=8.output
│ ├── hcpMgPrim_03_c.prm.in
│ ├── hcpMgPrim_03_d.mpirun=8.output
│ ├── hcpMgPrim_03_d.prm.in
│ ├── hcpMgPrim_03_e.mpirun=5.output
│ ├── hcpMgPrim_03_e.prm.in
│ ├── hcpMgPrim_05.mpirun=8.output
│ ├── hcpMgPrim_05.prm.in
│ ├── hcpMgPrim_05_b.mpirun=8.output
│ ├── hcpMgPrim_05_b.prm.in
│ ├── hcpMgPrim_coordinates.inp
│ ├── hcpMgPrim_domainBoundingVectors.inp
│ ├── mdAlNVE_01.mpirun=16.output
│ ├── mdAlNVE_01.prm.in
│ ├── mdAlNVT_01.mpirun=16.output
│ ├── mdAlNVT_01.prm.in
│ ├── mdAlNVT_02.mpirun=16.output
│ ├── mdAlNVT_02.prm.in
│ ├── methane_coordinates.inp
│ ├── methane_domainVectors.inp
│ ├── methane_scan.mpirun=8.output
│ ├── methane_scan.prm.in
│ ├── methanepsp_01.mpirun=8.output
│ ├── methanepsp_01.prm.in
│ ├── methanepsp_01_b.mpirun=8.output
│ ├── methanepsp_01_b.prm.in
│ ├── nebH3.mpirun=16.output
│ ├── nebH3.prm.in
│ ├── nebH3FullMassMatrix.mpirun=16.output
│ ├── nebH3FullMassMatrix.prm.in
│ ├── nebH3RChFSIFalse.mpirun=16.output
│ ├── nebH3RChFSIFalse.prm.in
│ ├── nitrogenAtomCharged_01.mpirun=10.output
│ ├── nitrogenAtomCharged_01.prm.in
│ ├── nitrogenAtom_coordinates.inp
│ ├── nitrogenAtom_domainVectors.inp
│ ├── nitrogenMolecule02_d/
│ │ └── optRestart/
│ │ ├── cycle.chk
│ │ └── cycle0/
│ │ ├── ionRelax/
│ │ │ ├── step.chk
│ │ │ ├── step.chk.old
│ │ │ └── step4/
│ │ │ ├── atomsCartCoordCurrent.chk
│ │ │ ├── domainBoundingVectorsCurrent.chk
│ │ │ ├── ionRelax.chk
│ │ │ └── maxForce.chk
│ │ └── status.chk
│ ├── nitrogenMolecule_01.mpirun=10.output
│ ├── nitrogenMolecule_01.mpirun=13.output
│ ├── nitrogenMolecule_01.prm.in
│ ├── nitrogenMolecule_02.mpirun=10.output
│ ├── nitrogenMolecule_02.prm.in
│ ├── nitrogenMolecule_02_b.mpirun=16.output
│ ├── nitrogenMolecule_02_b.prm.in
│ ├── nitrogenMolecule_02_c.mpirun=16.output
│ ├── nitrogenMolecule_02_c.prm.in
│ ├── nitrogenMolecule_02_d.mpirun=16.output
│ ├── nitrogenMolecule_02_d.prm.in
│ ├── nitrogenMolecule_02_e.mpirun=16.output
│ ├── nitrogenMolecule_02_e.prm.in
│ ├── nitrogenMolecule_02_erestart.mpirun=16.output
│ ├── nitrogenMolecule_02_erestart.prm.in
│ ├── nitrogenMolecule_03.mpirun=10.output
│ ├── nitrogenMolecule_03.prm.in
│ ├── nitrogenMolecule_03_b.mpirun=10.output
│ ├── nitrogenMolecule_03_b.prm.in
│ ├── nitrogenMolecule_03_c.mpirun=10.output
│ ├── nitrogenMolecule_03_c.prm.in
│ ├── nitrogenMolecule_03_d.mpirun=10.output
│ ├── nitrogenMolecule_03_d.prm.in
│ ├── nitrogenMolecule_03_e.mpirun=10.output
│ ├── nitrogenMolecule_03_e.prm.in
│ ├── nitrogenMolecule_03_g.mpirun=10.output
│ ├── nitrogenMolecule_03_g.prm.in
│ ├── nitrogenMolecule_03_l.mpirun=10.output
│ ├── nitrogenMolecule_03_l.prm.in
│ ├── nitrogenMolecule_coordinates.inp
│ ├── nitrogenMolecule_coordinates2.inp
│ ├── nitrogenMolecule_disp_coordinates.inp
│ ├── nitrogenMolecule_domainVectors.inp
│ ├── nitrogenMolecule_md.mpirun=16.output
│ ├── nitrogenMolecule_md.prm.in
│ ├── nitrogenMolecule_mdrestart.mpirun=16.output
│ ├── nitrogenMolecule_mdrestart.prm.in
│ ├── nitrogenMolecule_relaxationFlags.inp
│ ├── pseudoAlKB.inp
│ ├── pseudoAlNLCC.inp
│ ├── pseudoAlONCV.inp
│ ├── pseudoMethaneNLCC.inp
│ ├── pseudoMethaneSCAN.inp
│ ├── pseudoMgONCV.inp
│ ├── pseudoNGGA.inp
│ ├── testDataTransfer.mpirun=8.output
│ ├── testDataTransfer.prm.in
│ ├── testMultiVectorPoissonSolver.mpirun=8.output
│ └── testMultiVectorPoissonSolver.prm.in
├── testsGPU/
│ └── pseudopotential/
│ ├── complex/
│ │ ├── Al_pd.upf
│ │ ├── As_sr.upf
│ │ ├── Be_ONCV_PBE-1.2.upf
│ │ ├── Cu.upf
│ │ ├── Fe.upf
│ │ ├── Fe_ONCV_PBE-1.2_sg15.upf
│ │ ├── Ga_sr.upf
│ │ ├── Mg_ONCV_PBE-1.0.upf
│ │ ├── Pt.upf
│ │ ├── TiAl_coordinates.inp
│ │ ├── TiAl_domainVectors.inp
│ │ ├── TiAl_hubbard.inp
│ │ ├── TiAl_pseudo.inp
│ │ ├── Ti_pd.upf
│ │ ├── accuracyBenchmarks/
│ │ │ ├── outputBccFe_pdos
│ │ │ ├── outputBccFe_relax
│ │ │ ├── outputBccFe_relaxFullMassMatrix
│ │ │ ├── outputBccFe_scan
│ │ │ ├── outputBccFe_scan_kerker
│ │ │ ├── outputBccFe_scan_useLibxcFalse
│ │ │ ├── outputBccFe_scf
│ │ │ ├── outputBccFe_scfConstraintMag
│ │ │ ├── outputBe
│ │ │ ├── outputFeCuPt2_pdos
│ │ │ ├── outputFeCuPt2_scf
│ │ │ ├── outputFeCuPt2_scf_interMediateQuadRule
│ │ │ ├── outputGaAs
│ │ │ ├── outputGaAs_bands
│ │ │ ├── outputMg2x_1
│ │ │ ├── outputMg2x_10
│ │ │ ├── outputMg2x_2
│ │ │ ├── outputMg2x_3
│ │ │ ├── outputMg2x_4
│ │ │ ├── outputMg2x_5
│ │ │ ├── outputMg2x_6
│ │ │ ├── outputMg2x_7
│ │ │ ├── outputMg2x_8
│ │ │ ├── outputMg2x_9
│ │ │ ├── outputTiAl_hubbard
│ │ │ └── outputTiAl_hubbard_mixedPrec_mpi6
│ │ ├── bccFe_coordinates.inp
│ │ ├── bccFe_coordinates_distorted.inp
│ │ ├── bccFe_domainVectors.inp
│ │ ├── coordinatesBe.inp
│ │ ├── coordinatesGaAs.inp
│ │ ├── coordinatesMg2x.inp
│ │ ├── coordinatesMg2x_spin.inp
│ │ ├── diffScript
│ │ ├── domainVectorsBe.inp
│ │ ├── domainVectorsGaAs.inp
│ │ ├── domainVectorsMg2x.inp
│ │ ├── domainVectorsMg2x_2.inp
│ │ ├── fcc_feCuPt2_coordinates.inp
│ │ ├── fcc_feCuPt2_domainVectors.inp
│ │ ├── jobscripts/
│ │ │ ├── auroraJobScript6Tasks6GPUs.sh
│ │ │ ├── frontierJobScript6GCDs6MPITasks.sh
│ │ │ ├── matrixlabgpu18Tasks6GPUs.slurm
│ │ │ └── perlmutter.slurm
│ │ ├── kPointFileGaAs.inp
│ │ ├── parameterFileBccFe_pdos.prm
│ │ ├── parameterFileBccFe_relax.prm
│ │ ├── parameterFileBccFe_relaxFullMassMatrix.prm
│ │ ├── parameterFileBccFe_scan.prm
│ │ ├── parameterFileBccFe_scan_kerker.prm
│ │ ├── parameterFileBccFe_scan_useLibxcFalse.prm
│ │ ├── parameterFileBccFe_scf.prm
│ │ ├── parameterFileBccFe_scfConstraintMag.prm
│ │ ├── parameterFileBe.prm
│ │ ├── parameterFileFeCuPt2_pdos.prm
│ │ ├── parameterFileFeCuPt2_scf.prm
│ │ ├── parameterFileFeCuPt2_scf_interMediateQuadRule.prm
│ │ ├── parameterFileGaAs.prm
│ │ ├── parameterFileGaAs_BANDS.prm
│ │ ├── parameterFileMg2x_1.prm
│ │ ├── parameterFileMg2x_10.prm
│ │ ├── parameterFileMg2x_2.prm
│ │ ├── parameterFileMg2x_3.prm
│ │ ├── parameterFileMg2x_4.prm
│ │ ├── parameterFileMg2x_5.prm
│ │ ├── parameterFileMg2x_6.prm
│ │ ├── parameterFileMg2x_7.prm
│ │ ├── parameterFileMg2x_8.prm
│ │ ├── parameterFileMg2x_9.prm
│ │ ├── parameterFileTiAl.prm
│ │ ├── parameterFileTiAl_mixedPrec.prm
│ │ ├── pseudoBe.inp
│ │ ├── pseudoGaAs.inp
│ │ ├── pseudoMg.inp
│ │ ├── pseudo_bccFe.inp
│ │ ├── pseudo_bccFe_scan.inp
│ │ └── pseudo_feCuPt2.inp
│ └── real/
│ ├── Al.upf
│ ├── Be_ONCV_PBE-1.2.upf
│ ├── Input_MD_0.prm
│ ├── Input_MD_1.prm
│ ├── Input_MD_2.prm
│ ├── La.upf
│ ├── Li.upf
│ ├── Mass.inp
│ ├── Mg_ONCV_PBE-1.0.upf
│ ├── N_ONCV_PBE-1.0.upf
│ ├── Ni_pd.upf
│ ├── O.upf
│ ├── Pt3Ni_coordinates.inp
│ ├── Pt3Ni_domainVectors.inp
│ ├── Pt3Ni_hubbard.inp
│ ├── Pt3Ni_hubbard_spin.prm
│ ├── Pt3Ni_hubbard_spin_mixedPrec.prm
│ ├── Pt3Ni_pseudo.inp
│ ├── Pt_pd.upf
│ ├── Re.upf
│ ├── S.upf
│ ├── Te.upf
│ ├── Zr.upf
│ ├── accuracyBenchmarks/
│ │ ├── outputBe
│ │ ├── outputLLZO
│ │ ├── outputMg2x_1
│ │ ├── outputMg2x_10
│ │ ├── outputMg2x_11
│ │ ├── outputMg2x_12
│ │ ├── outputMg2x_13
│ │ ├── outputMg2x_14
│ │ ├── outputMg2x_15
│ │ ├── outputMg2x_17
│ │ ├── outputMg2x_1_spin_gpu
│ │ ├── outputMg2x_2
│ │ ├── outputMg2x_2_spin_gpu
│ │ ├── outputMg2x_3
│ │ ├── outputMg2x_4
│ │ ├── outputMg2x_5
│ │ ├── outputMg2x_6
│ │ ├── outputMg2x_7
│ │ ├── outputMg2x_8
│ │ ├── outputMg2x_9
│ │ ├── outputN2_1
│ │ ├── outputN2_2
│ │ ├── outputN2_3
│ │ ├── outputN2_4
│ │ ├── outputN2_5
│ │ ├── outputPt3Ni_hubbard_spin
│ │ ├── outputPt3Ni_hubbard_spin_mixedPrec
│ │ ├── outputReS2
│ │ ├── outputReS2FullMassMatrix
│ │ ├── output_MD_0
│ │ ├── output_MD_1
│ │ └── output_MD_2
│ ├── aluminumMD_coordinates.inp
│ ├── aluminumMD_domainBoundingVectors.inp
│ ├── aluminumMD_pseudo.inp
│ ├── coordinates.inp
│ ├── coordinatesBe.inp
│ ├── coordinatesMg2x.inp
│ ├── coordinatesMg2x_spin.inp
│ ├── coordinates_LLZO.inp
│ ├── coordinates_ReS2.inp
│ ├── diffScript
│ ├── domainVectors.inp
│ ├── domainVectorsBe.inp
│ ├── domainVectorsMg2x.inp
│ ├── domainVectors_LLZO.inp
│ ├── domainVectors_ReS2.inp
│ ├── jobscripts/
│ │ ├── auroraJobScript18Tasks18GPUs.sh
│ │ ├── auroraJobScript6Tasks6GPUs.sh
│ │ ├── frontierJobScript18GCDs18MPITasks.sh
│ │ ├── frontierJobScript6GCDs6MPITasks.sh
│ │ ├── matrixlabgpu18Tasks6GPUs.slurm
│ │ ├── perlmutter18Tasks18GPUs.slurm
│ │ └── perlmutter6Tasks6GPUs.slurm
│ ├── parameterFileBe.prm
│ ├── parameterFileMg2x_1.prm
│ ├── parameterFileMg2x_10.prm
│ ├── parameterFileMg2x_11.prm
│ ├── parameterFileMg2x_12.prm
│ ├── parameterFileMg2x_13.prm
│ ├── parameterFileMg2x_14.prm
│ ├── parameterFileMg2x_15.prm
│ ├── parameterFileMg2x_17.prm
│ ├── parameterFileMg2x_1_spingpu.prm
│ ├── parameterFileMg2x_2.prm
│ ├── parameterFileMg2x_2_spingpu.prm
│ ├── parameterFileMg2x_3.prm
│ ├── parameterFileMg2x_4.prm
│ ├── parameterFileMg2x_5.prm
│ ├── parameterFileMg2x_6.prm
│ ├── parameterFileMg2x_7.prm
│ ├── parameterFileMg2x_8.prm
│ ├── parameterFileMg2x_9.prm
│ ├── parameterFileN2_1.prm
│ ├── parameterFileN2_2.prm
│ ├── parameterFileN2_3.prm
│ ├── parameterFileN2_4.prm
│ ├── parameterFileN2_5.prm
│ ├── parameterFile_LLZO.prm
│ ├── parameterFile_ReS2.prm
│ ├── parameterFile_ReS2FullMassMatrix.prm
│ ├── pseudo.inp
│ ├── pseudoBe.inp
│ ├── pseudoMg.inp
│ ├── pseudo_LLZO.inp
│ └── pseudo_ReS2.inp
├── utils/
│ ├── BLASWrapperDevice.cc
│ ├── BLASWrapperDevice.inst.cc
│ ├── BLASWrapperDeviceKernels.cc
│ ├── BLASWrapperHost.cc
│ ├── Cell.t.cc
│ ├── DeviceAPICalls.cu.cc
│ ├── DeviceAPICalls.hip.cc
│ ├── DeviceAPICalls.sycl.cc
│ ├── DeviceDirectCCLWrapper.cc
│ ├── DeviceKernelsGeneric.cc
│ ├── Exceptions.cc
│ ├── FEBasisOperations.cc
│ ├── FEBasisOperationsKernels.cc
│ ├── FEBasisOperationsKernelsInternalDevice.cc
│ ├── FEBasisOperationsKernelsInternalHost.cc
│ ├── FECell.t.cc
│ ├── FiniteDifference.cc
│ ├── MPICommunicatorP2P.cc
│ ├── MPICommunicatorP2PKernels.cc
│ ├── MPICommunicatorP2PKernelsDevice.cc
│ ├── MPIPatternP2P.cc
│ ├── MPIRequestersNBX.cc
│ ├── MPIWriteOnFile.cpp
│ ├── MemoryManager.cc
│ ├── MemoryTransferKernelsDevice.cc
│ ├── NodalData.cpp
│ ├── PeriodicTable.cc
│ ├── QuadDataCompositeWrite.cpp
│ ├── RTreeBox.t.cc
│ ├── RTreePoint.t.cc
│ ├── SphericalFunctionUtil.cpp
│ ├── StringOperations.cpp
│ ├── constraintMatrixInfo.cc
│ ├── constraintMatrixInfoDevice.cc
│ ├── constraintMatrixInfoDeviceKernels.cc
│ ├── dftParameters.cc
│ ├── dftUtils.cc
│ ├── fileReaders.cc
│ ├── functionalTests/
│ │ ├── testDataTransfer.cpp
│ │ └── testMultiVectorCGForPoisson.cpp
│ ├── pseudoConverter.cc
│ ├── runParameters.cc
│ └── vectorTools/
│ └── vectorUtilities.cc
└── version
================================================
FILE CONTENTS
================================================
================================================
FILE: .clang-format
================================================
#
# The clang-format (Clang 6) style file used by deal.II.
#
## This file is adapted by Sambit Das for use with DFT-FE code
## -------------------------------------------------------------------------------------
AccessModifierOffset: -2
AlignAfterOpenBracket: Align
AlignConsecutiveAssignments: true
AlignConsecutiveDeclarations: true
AlignEscapedNewlines: Left
AlignOperands: true
AlignTrailingComments: true
AllowAllParametersOfDeclarationOnNextLine: false
AllowShortBlocksOnASingleLine: false
AllowShortCaseLabelsOnASingleLine: false
AllowShortFunctionsOnASingleLine: None
AllowShortIfStatementsOnASingleLine: false
AllowShortLoopsOnASingleLine: false
AlwaysBreakAfterReturnType: All
AlwaysBreakBeforeMultilineStrings: false
AlwaysBreakTemplateDeclarations: true
BinPackArguments: false
BinPackParameters: false
BraceWrapping:
AfterClass: true
AfterControlStatement: true
AfterEnum: true
AfterExternBlock: true
AfterFunction: true
AfterNamespace: true
AfterStruct: true
AfterUnion: true
BeforeCatch: true
BeforeElse: true
IndentBraces: true
SplitEmptyFunction: false
SplitEmptyRecord: false
SplitEmptyNamespace: false
BreakBeforeBinaryOperators: None
BreakBeforeBraces: Custom
BreakBeforeInheritanceComma: false
BreakBeforeTernaryOperators: false
BreakConstructorInitializers: BeforeComma
BreakStringLiterals: false
ColumnLimit: 80
CompactNamespaces: false
ConstructorInitializerIndentWidth: 2
ContinuationIndentWidth: 2
Cpp11BracedListStyle: true
DerivePointerAlignment: false
FixNamespaceComments: true
IncludeBlocks: Regroup
IncludeCategories:
# config.h must always be first:
- Regex: "deal.II/base/config.h"
Priority: -1
# deal.II folders in sorted order:
- Regex: "deal.II/algorithms/.*\\.h"
Priority: 100
- Regex: "deal.II/arborx/.*\\.h"
Priority: 110
- Regex: "deal.II/base/.*\\.h"
Priority: 120
- Regex: "deal.II/boost_adaptors/.*\\.h"
Priority: 125
- Regex: "deal.II/differentiation/.*\\.h"
Priority: 130
- Regex: "deal.II/distributed/.*\\.h"
Priority: 140
- Regex: "deal.II/dofs/.*\\.h"
Priority: 150
- Regex: "deal.II/fe/.*\\.h"
Priority: 160
- Regex: "deal.II/gmsh/.*\\.h"
Priority: 170
- Regex: "deal.II/grid/.*\\.h"
Priority: 180
- Regex: "deal.II/hp/.*\\.h"
Priority: 190
- Regex: "deal.II/integrators/.*\\.h"
Priority: 200
- Regex: "deal.II/lac/.*\\.h"
Priority: 210
- Regex: "deal.II/matrix_free/.*\\.h"
Priority: 220
- Regex: "deal.II/meshworker/.*\\.h"
Priority: 230
- Regex: "deal.II/multigrid/.*\\.h"
Priority: 240
- Regex: "deal.II/non_matching/.*\\.h"
Priority: 250
- Regex: "deal.II/numerics/.*\\.h"
Priority: 260
- Regex: "deal.II/opencascade/.*\\.h"
Priority: 270
- Regex: "deal.II/optimization/.*\\.h"
Priority: 280
- Regex: "deal.II/particles/.*\\.h"
Priority: 290
- Regex: "deal.II/physics/.*\\.h"
Priority: 300
- Regex: "deal.II/simplex/.*\\.h"
Priority: 310
- Regex: "deal.II/sundials/.*\\.h"
Priority: 320
# put boost right after deal:
- Regex: "<boost.*>"
Priority: 500
# try to group PETSc headers:
- Regex: "<petsc.*\\.h>"
Priority: 1000
# try to catch all third party headers and put them after deal.II but before
# standard headers:
- Regex: "<.*\\.(h|hpp|hxx)>"
Priority: 2000
# match all standard headers. Things like '#include <armadillo>' should be
# surrounded by #ifdef checks (which will not be merged by clang-format) so they
# should not be caught here
- Regex: "<[a-z_]+>"
Priority: 100000
# make sure that "../tests.h" appears before all other local include files
# such that replacing Assert in tests also applies to the testing header files.
- Regex: "\\.\\./tests\\.h"
Priority: 200000
IndentCaseLabels: true
IndentPPDirectives: AfterHash
IndentWidth: 2
IndentWrappedFunctionNames: false
KeepEmptyLinesAtTheStartOfBlocks: false
Language: Cpp
MaxEmptyLinesToKeep: 3
NamespaceIndentation: All
PenaltyBreakBeforeFirstCallParameter: 90
PointerAlignment: Right
ReflowComments: true
CommentPragmas: '( \| |\*--|<li>|@ref | @p |@param |@name |@returns |@warning |@ingroup |@author |@date |@related |@relates |@relatesalso |@deprecated |@image |@return |@brief |@attention |@copydoc |@addtogroup |@todo |@tparam |@see |@note |@skip |@skipline |@until |@line |@dontinclude |@include)'
SortIncludes: false
SortUsingDeclarations: true
SpaceAfterCStyleCast: false
SpaceAfterTemplateKeyword: true
SpaceBeforeAssignmentOperators: true
SpaceBeforeParens: ControlStatements
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SpacesBeforeTrailingComments: 1
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SpacesInCStyleCastParentheses: false
SpacesInContainerLiterals: false
SpacesInParentheses: false
SpacesInSquareBrackets: false
Standard: Cpp11
TabWidth: 2
UseTab: Never
================================================
FILE: .github/workflows/documentation.yml
================================================
name: documentation
# Controls when the action will run. Triggers the workflow on push or pull request
# events but only for the master branch
on:
push:
branches: [ publicGithubDevelop ]
jobs:
build-documentation:
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v2
- name: config
run: |
git config --global init.defaultBranch publicGithubDevelop
# Build the HTML documentation
- name: Doxygen Action
uses: mattnotmitt/doxygen-action@v1.1.0
with:
doxyfile-path: ./Doxyfile
working-directory: .
# Deploy the HTML documentation to GitHub Pages
- name: GH Pages Deployment
uses: peaceiris/actions-gh-pages@v3
with:
github_token: ${{ secrets.GITHUB_TOKEN }}
publish_dir: ./doc/html/
enable_jekyll: false
allow_empty_commit: false
force_orphan: true
publish_branch: gh-pages
================================================
FILE: .gitignore
================================================
# Compiled Object files
*.slo
*.lo
*.o
*.obj
# Compiled Dynamic libraries
*.so
*.dylib
*.dll
# Compiled Static libraries
*.lai
*.la
*.a
*.lib
*.pbs
*.e*
#*.o* ## don't build in-source!
# Executables
*.exe
*.out
*.app
#Output files
*vtk
*vtu
*vts
#Temporary files
*~
*.swp
*.nfs*
.*.swp
.vscode/
#CMAKE files
CMakeCache.txt
CMakeFiles/
Makefile
main
*#main*
#build files
/*build/
#Tex files
*.aux
*.glo
*.idx
*.log
*.toc
*.ist
*.acn
*.acr
*.alg
*.bbl
*.blg
*.dvi
*.glg
*.gls
*.ilg
*.ind
*.lof
*.lot
*.maf
*.mtc
*.mtc1
*.out
*.synctex.gz
*.fdb_latexmk
*.fls
*.nav
*.snm
*.nlo
tagfile
\#*
.\#*
latex/
# OS generated files #
######################
.DS_Store
# User-specific stuff
.idea/**/workspace.xml
.idea/**/tasks.xml
.idea/**/usage.statistics.xml
.idea/**/dictionaries
.idea/**/shelf
indentationStandard/programs/
include/git_info.h
================================================
FILE: CMakeLists.txt
================================================
##
# CMakeList file for DFT-FE
##
CMAKE_MINIMUM_REQUIRED(VERSION 3.17)
set(CMAKE_CXX_STANDARD 17
CACHE STRING "Minimum required C++ standard (default is 17)")
set(CMAKE_CXX_STANDARD_REQUIRED ON)
set(CMAKE_CXX_EXTENSIONS OFF)
set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
# Set the name of the project and target:
SET(TARGET "dftfe_exe")
IF (WITH_COMPLEX)
SET(TARGETLIB "dftfeComplex")
ELSE()
SET(TARGETLIB "dftfeReal")
ENDIF()
OPTION(BUILD_SHARED_LIBS "Build using shared libraries" ON)
SET(TARGET_VERSION "1.0-pre") # used in docs/Doxyfile.in
add_definitions(-w)
IF (USE_64BIT_INT)
IF ("${GPU_VENDOR}" STREQUAL "intel")
add_compile_options("-fno-sycl-id-queries-fit-in-int")
ENDIF()
ENDIF()
PROJECT(${TARGET} LANGUAGES CXX)
IF (WITH_GPU)
IF ("${GPU_LANG}" STREQUAL "cuda")
enable_language(CUDA)
ELSEIF ("${GPU_LANG}" STREQUAL "hip")
enable_language(HIP)
ELSEIF ("${GPU_LANG}" STREQUAL "sycl")
ELSE ()
MESSAGE(FATAL_ERROR "\n"
"*** Could not find valid GPU_LANG=cuda/hip ***\n\n"
)
ENDIF()
ENDIF()
ADD_EXECUTABLE(${TARGET} src/main.cc)
set_property(TARGET "dftfe_exe" PROPERTY OUTPUT_NAME "dftfe")
list(APPEND CMAKE_MODULE_PATH ${CMAKE_SOURCE_DIR}/cmake)
# Retrieve the current Git commit hash
execute_process(
COMMAND git rev-parse HEAD
WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}
OUTPUT_VARIABLE GIT_COMMIT
OUTPUT_STRIP_TRAILING_WHITESPACE
)
# Retrieve the current Git branch name
execute_process(
COMMAND git rev-parse --abbrev-ref HEAD
WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}
OUTPUT_VARIABLE GIT_BRANCH
OUTPUT_STRIP_TRAILING_WHITESPACE
)
# Configure the header file with the retrieved Git information
configure_file(
${CMAKE_SOURCE_DIR}/include/git_info.h.in
${CMAKE_SOURCE_DIR}/include/git_info.h
@ONLY
)
if(ENABLE_MPI)
find_package(MPI REQUIRED)
include_directories(${MPI_CXX_INCLUDE_PATH})
set(DFTFE_MPI_LIBRARIES ${MPI_CXX_LIBRARIES})
endif()
# Declare all source files the target consists of:
SET(TARGET_SRC
./src/dftfeWrapper.cc
./src/dft/dft.cc
./src/dft/vselfBinsManager.cc
./src/dft/energyCalculator.cc
./src/dft/energyDensity.cc
./src/dft/densityCalculator.cc
./src/dft/computeAuxProjectedDensityMatrixFromPSI.cc
./src/dft/densityFirstOrderResponseCalculator.cc
./src/dft/applyMultipoleDirichletBC.cc
./src/dft/expConfiningPotential.cpp
./src/excManager/excDensityLDAClass.cpp
./src/excManager/excDensityGGAClass.cpp
./src/excManager/excDensityLLMGGAClass.cpp
./src/excManager/excTauMGGAClass.cpp
./src/excManager/excManager.cpp
./src/excManager/AuxDensityMatrixFE.cpp
./src/excManager/ExcDFTPlusU.cpp
./src/excManager/AtomicBasisData.cpp
./src/excManager/NNGGA.cc
./src/excManager/NNLDA.cc
./src/excManager/NNLLMGGA.cpp
./src/excManager/AtomicBasisData.cpp
./src/excManager/SlaterBasis.cpp
./src/excManager/GaussianBasis.cpp
./src/excManager/hubbardClass.cpp
./src/excManager/exchangeCorrelationFunctionalEvaluatorCPU.cc
./src/poisson/poissonSolverProblem.cc
./src/poisson/MultiVectorPoissonLinearSolverProblem.cpp
./src/helmholtz/kerkerSolverProblem.cc
./src/dftOperator/KohnShamDFTBaseOperator.cc
./src/dftOperator/KohnShamDFTStandardEigenOperator.cc
./src/dftOperator/veffPrimeForLRDM.cc
./src/triangulation/meshMovement/meshMovement.cc
./src/triangulation/meshMovement/meshMovementGaussian.cc
./src/triangulation/meshMovement/meshMovementAffineTransform.cc
./src/triangulation/triangulationManager/triangulationManager.cc
./src/symmetry/groupSymmetry.cc
./src/geoOpt/geoOptIon.cc
./src/geoOpt/geoOptCell.cc
./src/matrixFree/MatrixFree.cc
./src/solvers/nonlinearSolverProblem.cc
./src/solvers/nonLinearSolver.cc
./src/solvers/linearSolver.cc
./src/solvers/cgSolvers/cgPRPNonLinearSolver.cc
./src/solvers/cgSolvers/BFGSNonLinearSolver.cc
./src/solvers/cgSolvers/LBFGSNonLinearSolver.cc
./src/solvers/eigenSolvers/chebyshevOrthogonalizedSubspaceIterationSolver.cc
./src/solvers/eigenSolver.cc
./src/linAlg/linearAlgebraOperationsOpt.cc
./src/linAlg/linearAlgebraOperationsCPU.cc
./src/linAlg/linearAlgebraOperationsInternal.cc
./src/linAlg/elpaScalaManager.cc
./src/linAlg/scalapackWrapper.cc
./src/linAlg/process_grid.cc
./src/linAlg/mixingClass.cc
./src/solvers/dealiiLinearSolver.cc
./src/solvers/dealiiLinearSolverProblem.cc
./src/solvers/MultiVectorCGSolver.cpp
./src/solvers/MultiVectorMinResSolver.cpp
./src/md/molecularDynamicsClass.cc
./src/neb/nudgedElasticBandClass.cc
./src/geoOpt/geometryOptimizationClass.cc
./utils/fileReaders.cc
./utils/dftParameters.cc
./utils/runParameters.cc
./utils/constraintMatrixInfo.cc
./utils/dftUtils.cc
./utils/vectorTools/vectorUtilities.cc
./utils/pseudoConverter.cc
./utils/Exceptions.cc
./utils/MPIRequestersNBX.cc
./utils/MPICommunicatorP2P.cc
./utils/MPICommunicatorP2PKernels.cc
./utils/MemoryManager.cc
./utils/BLASWrapperHost.cc
./utils/MPIWriteOnFile.cpp
./utils/QuadDataCompositeWrite.cpp
./utils/PeriodicTable.cc
./utils/FiniteDifference.cc
./utils/StringOperations.cpp
./utils/SphericalFunctionUtil.cpp
./src/dft/dftd.cc
./src/mdi/MDIEngine.cpp
./src/mdi/libraryMDI.cpp
./src/dft/atomicRho.cc
./src/dft/charge.cc
./src/dft/density.cc
./src/dft/dos.cc
./src/dft/femUtilityFunctions.cc
./src/dft/fermiEnergy.cc
./src/dft/generateImageCharges.cc
./src/dft/initBoundaryConditions.cc
./src/dft/initCoreRho.cc
./src/dft/initElectronicFields.cc
./src/dft/initPseudoLocal.cc
./src/dft/initRho.cc
./src/dft/initUnmovedTriangulation.cc
./src/dft/kohnShamEigenSolve.cc
./src/dft/localizationLength.cc
./src/dft/moveAtoms.cc
./src/dft/moveMeshToAtoms.cc
./src/dft/kerker.cc
./src/dft/pRefinedDoFHandler.cc
./src/dft/psiInitialGuess.cc
./src/dft/publicMethods.cc
./src/dft/restart.cc
./src/dft/solveNSCF.cc
./src/dft/solveBands.cc
./src/dft/lowrankApproxScfDielectricMatrixInv.cc
./src/dft/lowrankApproxScfDielectricMatrixInvSpinPolarized.cc
./src/dft/computeOutputDensityDirectionalDerivative.cc
./src/force/configurationalForce.cc
./utils/FEBasisOperationsKernelsInternalHost.cc
./utils/FEBasisOperations.cc
./utils/FEBasisOperationsKernels.cc
./src/atom/AtomicCenteredNonLocalOperator.cc
./src/atom/AtomPseudoWavefunctions.cc
./src/atom/AtomCenteredSphericalFunctionContainer.cc
./src/atom/AtomCenteredSphericalFunctionBase.cc
./src/atom/AtomCenteredSphericalFunctionSinc.cc
./src/atom/AtomCenteredSphericalFunctionBessel.cc
./src/atom/AtomCenteredSphericalFunctionGaussian.cc
./src/atom/AtomCenteredSphericalFunctionSpline.cc
./src/atom/AtomCenteredSphericalFunctionValenceDensitySpline.cc
./src/atom/AtomCenteredSphericalFunctionCoreDensitySpline.cc
./src/atom/AtomCenteredSphericalFunctionLocalPotentialSpline.cc
./src/atom/AtomCenteredSphericalFunctionProjectorSpline.cc
./src/atom/AtomCenteredPseudoWavefunctionSpline.cpp
./src/TransferBetweenMeshes/InterpolateFromCellToLocalPoints.cpp
./src/TransferBetweenMeshes/TransferBetweenMeshesIncompatiblePartitioning.cpp
./src/TransferBetweenMeshes/InterpolateCellWiseDataToPoints.cpp
./utils/NodalData.cpp
./utils/functionalTests/testMultiVectorCGForPoisson.cpp
./utils/functionalTests/testDataTransfer.cpp
./src/pseudo/oncv/oncvClass.cc
./src/pseudo/oncv/atomCenteredPostProcessing.cc)
IF ("${GPU_LANG}" STREQUAL "cuda")
SET(DEVICE_SRC
./utils/MemoryTransferKernelsDevice.cc
./utils/DeviceKernelsGeneric.cc
./utils/DeviceDirectCCLWrapper.cc
./src/dft/densityCalculatorDeviceKernels.cc
./src/dft/densityFirstOrderResponseCalculatorDeviceKernels.cc
./src/dft/solveVselfInBinsDeviceKernels.cc
./src/linAlg/linearAlgebraOperationsDeviceKernels.cc
./utils/constraintMatrixInfoDeviceKernels.cc
./utils/DeviceAPICalls.cu.cc
./utils/BLASWrapperDevice.cc
./utils/MPICommunicatorP2PKernelsDevice.cc
./src/solvers/linearSolverCGDeviceKernels.cc
./src/matrixFree/MatrixFreeDevice.cc
./utils/FEBasisOperationsKernelsInternalDevice.cc
./src/atom/AtomicCenteredNonLocalOperatorKernelsDevice.cc
./src/force/configurationalForceKernels.cc
./src/dftOperator/KohnShamHamiltonianOperatorDeviceKernels.cc
./src/excManager/excManagerDeviceKernels.cc
./src/excManager/exchangeCorrelationFunctionalEvaluatorDevice.cc
)
ELSEIF ("${GPU_LANG}" STREQUAL "hip")
SET(DEVICE_SRC
./utils/MemoryTransferKernelsDevice.cc
./utils/DeviceKernelsGeneric.cc
./utils/DeviceDirectCCLWrapper.cc
./src/dft/densityCalculatorDeviceKernels.cc
./src/dft/densityFirstOrderResponseCalculatorDeviceKernels.cc
./src/dft/solveVselfInBinsDeviceKernels.cc
./src/linAlg/linearAlgebraOperationsDeviceKernels.cc
./utils/constraintMatrixInfoDeviceKernels.cc
./utils/DeviceAPICalls.hip.cc
./utils/BLASWrapperDevice.cc
./utils/MPICommunicatorP2PKernelsDevice.cc
./src/solvers/linearSolverCGDeviceKernels.cc
./src/matrixFree/MatrixFreeDevice.cc
./utils/FEBasisOperationsKernelsInternalDevice.cc
./src/atom/AtomicCenteredNonLocalOperatorKernelsDevice.cc
./src/dftOperator/KohnShamHamiltonianOperatorDeviceKernels.cc
./src/excManager/excManagerDeviceKernels.cc
./src/excManager/exchangeCorrelationFunctionalEvaluatorDevice.cc
./src/force/configurationalForceKernels.cc
)
ELSEIF ("${GPU_LANG}" STREQUAL "sycl")
SET(DEVICE_SRC
./utils/MemoryTransferKernelsDevice.cc
./utils/DeviceKernelsGeneric.cc
./utils/DeviceDirectCCLWrapper.cc
./src/dft/densityCalculatorDeviceKernels.cc
./src/dft/densityFirstOrderResponseCalculatorDeviceKernels.cc
./src/dft/solveVselfInBinsDeviceKernels.cc
./src/linAlg/linearAlgebraOperationsDeviceKernels.cc
./utils/constraintMatrixInfoDeviceKernels.cc
./utils/DeviceAPICalls.sycl.cc
./utils/BLASWrapperDevice.cc
./utils/MPICommunicatorP2PKernelsDevice.cc
./src/solvers/linearSolverCGDeviceKernels.cc
./src/matrixFree/MatrixFreeDevice.cc
./utils/FEBasisOperationsKernelsInternalDevice.cc
./src/atom/AtomicCenteredNonLocalOperatorKernelsDevice.cc
./src/dftOperator/KohnShamHamiltonianOperatorDeviceKernels.cc
./src/excManager/excManagerDeviceKernels.cc
./src/excManager/exchangeCorrelationFunctionalEvaluatorDevice.cc
./src/force/configurationalForceKernels.cc
)
ENDIF()
IF (WITH_GPU)
IF ("${GPU_LANG}" STREQUAL "cuda")
set_source_files_properties(${DEVICE_SRC} PROPERTIES LANGUAGE CUDA)
ELSEIF ("${GPU_LANG}" STREQUAL "hip")
set_source_files_properties(${DEVICE_SRC} PROPERTIES LANGUAGE HIP)
IF ("${GPU_VENDOR}" STREQUAL "amd")
ADD_DEFINITIONS(-D__HIP_PLATFORM_AMD__)
ELSEIF ("${GPU_VENDOR}" STREQUAL "nvidia")
ADD_DEFINITIONS(-D__HIP_PLATFORM_NVIDIA__)
ENDIF()
ELSEIF ("${GPU_LANG}" STREQUAL "sycl")
set_source_files_properties(${DEVICE_SRC} PROPERTIES COMPILE_FLAGS ${CMAKE_SYCL_FLAGS})
ENDIF()
ENDIF()
IF (WITH_GPU)
LIST(APPEND TARGET_SRC
./src/linAlg/linearAlgebraOperationsDevice.cc
./utils/constraintMatrixInfoDevice.cc
./src/dft/solveVselfInBinsDevice.cc
./src/linAlg/pseudoGSDevice.cc
./src/linAlg/rayleighRitzDevice.cc
./src/poisson/poissonSolverProblemDevice.cc
./src/helmholtz/kerkerSolverProblemDevice.cc
./src/solvers/eigenSolvers/chebyshevOrthogonalizedSubspaceIterationSolverDevice.cc
./src/solvers/linearSolverDevice.cc
./src/solvers/linearSolverProblemDevice.cc
./src/solvers/linearSolverCGDevice.cc
)
LIST(APPEND TARGET_SRC ${DEVICE_SRC})
ENDIF()
ADD_LIBRARY(${TARGETLIB} ${TARGET_SRC})
#IF("${CMAKE_BUILD_TYPE}" STREQUAL "Release")
#
#target_compile_options(${TARGETLIB}
# PUBLIC
# -O2)
#ENDIF()
#
# RPATHS: https://cmake.org/Wiki/CMake_RPATH_handling#Mac_OS_X_and_the_RPATH
#
IF(${CMAKE_SYSTEM_NAME} MATCHES "Darwin")
## cmake --help-policy CMP0042
set(CMAKE_MACOSX_RPATH ON)
ENDIF()
# use, i.e. don't skip the full RPATH for the build tree
SET(CMAKE_SKIP_BUILD_RPATH FALSE)
# when building, don't use the install RPATH already
# (but later on when installing)
SET(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
SET(CMAKE_INSTALL_RPATH "${CMAKE_INSTALL_PREFIX}/lib")
# add the automatically determined parts of the RPATH
# which point to directories outside the build tree to the install RPATH
SET(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
# the RPATH to be used when installing, but only if it's not a system directory
LIST(FIND CMAKE_PLATFORM_IMPLICIT_LINK_DIRECTORIES "${CMAKE_INSTALL_PREFIX}/lib" isSystemDir)
IF("${isSystemDir}" STREQUAL "-1")
SET(CMAKE_INSTALL_RPATH "${CMAKE_INSTALL_PREFIX}/lib")
ENDIF("${isSystemDir}" STREQUAL "-1")
# make sure RPATHs are used on macOS
SET(CMAKE_INSTALL_NAME_DIR "${CMAKE_INSTALL_PREFIX}/lib")
IF (HIGHERQUAD_PSP)
ADD_DEFINITIONS(-DDFTFE_WITH_HIGHERQUAD_PSP)
ENDIF()
IF (USE_64BIT_INT)
ADD_DEFINITIONS(-DDFTFE_WITH_64BIT_INT)
ENDIF()
#
#Set use complex/use real flag
#
IF (WITH_COMPLEX)
ADD_DEFINITIONS(-DUSE_COMPLEX)
MESSAGE(STATUS "Using complex")
ELSE()
ADD_DEFINITIONS(-DUSE_REAL)
MESSAGE(STATUS "Using real")
ENDIF()
#
#Set GPU compilation flag
#
IF (WITH_GPU)
ADD_DEFINITIONS(-DDFTFE_WITH_DEVICE)
IF ("${GPU_VENDOR}" STREQUAL "nvidia")
ADD_DEFINITIONS(-DDFTFE_WITH_DEVICE_NVIDIA)
ELSEIF ("${GPU_VENDOR}" STREQUAL "amd")
ADD_DEFINITIONS(-DDFTFE_WITH_DEVICE_AMD)
ELSEIF ("${GPU_VENDOR}" STREQUAL "intel")
ADD_DEFINITIONS(-DDFTFE_WITH_DEVICE_INTEL)
ADD_DEFINITIONS(-DDFTFE_WITH_DEVICE_MKL)
ENDIF()
IF ("${GPU_LANG}" STREQUAL "cuda")
MESSAGE(STATUS "DFTFE with GPU LANG CUDA")
ADD_DEFINITIONS(-DDFTFE_WITH_DEVICE_LANG_CUDA)
find_package(CUDAToolkit REQUIRED)
target_include_directories(${TARGETLIB} PUBLIC ${CUDAToolkit_INCLUDE_DIRS})
target_link_libraries(${TARGETLIB} PUBLIC CUDA::cudart)
target_link_libraries(${TARGETLIB} PUBLIC CUDA::cublas)
ELSEIF ("${GPU_LANG}" STREQUAL "hip")
MESSAGE(STATUS "DFTFE with GPU LANG HIP")
ADD_DEFINITIONS(-DDFTFE_WITH_DEVICE_LANG_HIP)
find_package(hipblas)
target_link_libraries(${TARGETLIB} PUBLIC roc::hipblas)
ELSEIF ("${GPU_LANG}" STREQUAL "sycl")
MESSAGE(STATUS "DFTFE with GPU LANG SYCL")
ADD_DEFINITIONS(-DDFTFE_WITH_DEVICE_LANG_SYCL)
find_program(MPI_BASE_CXX_COMPILER "icpx")
get_filename_component(_REALPATH_SYCL_COMPILER "${MPI_BASE_CXX_COMPILER}" REALPATH)
get_filename_component(SYCL_BIN_DIR "${_REALPATH_SYCL_COMPILER}" DIRECTORY)
get_filename_component(SYCL_PACKAGE_DIR "${SYCL_BIN_DIR}" DIRECTORY CACHE)
find_file(SYCL_INCLUDE_DIR
NAMES
include
HINTS
${SYCL_PACKAGE_DIR}
NO_DEFAULT_PATH)
target_include_directories(${TARGETLIB} PUBLIC ${SYCL_INCLUDE_DIR})
target_include_directories(${TARGETLIB} PUBLIC ${SYCL_INCLUDE_DIR}/sycl)
set(MKL_INTERFACE lp64)
set(ENABLE_SCALAPACK ON)
set(MKL_MPI mpich)
find_PACKAGE(IntelSYCL REQUIRED)
find_package(MKL REQUIRED)
target_link_libraries(${TARGETLIB} PUBLIC MKL::MKL)
get_target_property(MKL_SYCL_INCLUDE_DIRS MKL::MKL_SYCL INTERFACE_INCLUDE_DIRECTORIES)
target_include_directories(${TARGETLIB} PUBLIC ${MKL_SYCL_INCLUDE_DIRS})
get_target_property(mkl_sycl_includes MKL::MKL_SYCL INTERFACE_INCLUDE_DIRECTORIES)
target_include_directories(${TARGETLIB} PUBLIC ${mkl_sycl_includes})
get_target_property(mkl_sycl_libs MKL::MKL_SYCL INTERFACE_LINK_LIBRARIES)
target_link_libraries(${TARGETLIB} PUBLIC ${mkl_sycl_libs})
set_target_properties(${TARGETLIB} PROPERTIES LINK_FLAGS ${CMAKE_SYCL_FLAGS})
ENDIF()
IF (WITH_GPU_AWARE_MPI)
ADD_DEFINITIONS(-DDFTFE_WITH_DEVICE_AWARE_MPI)
MESSAGE(STATUS "DFTFE with GPU Aware MPI")
ENDIF()
ENDIF()
TARGET_LINK_LIBRARIES(${TARGETLIB} PUBLIC ${DFTFE_MPI_LIBRARIES})
#
#Dependencies
#
FIND_PACKAGE(deal.II 9.5.1 REQUIRED
HINTS ${deal.II_DIR} ${DEAL_II_DIR} ../ ../../ $ENV{DEAL_II_DIR}
)
IF(NOT ${deal.II_FOUND})
MESSAGE(FATAL_ERROR "\n"
"*** Could not locate deal.II. ***\n\n"
"You may want to either pass a flag -DDEAL_II_DIR=/path/to/deal.II to cmake\n"
"or set an environment variable \"DEAL_II_DIR\" that contains this path."
)
ENDIF()
#
# Are all deal.II dependencies fullfilled?
# DEAL_II_WITH_64BIT_INDICES is a requirement because of
# the choice of the parallel storage data-structure for
# wavefunctions in DFT-FE. The maximum global index of this
# parallel storage data-structure is equal to
# total number of dofs times total number of wavefunctions,
# which can cross the 32 bit integer limits even for a moderate
# problem size.
IF(NOT DEAL_II_WITH_LAPACK OR
NOT DEAL_II_WITH_P4EST OR
NOT DEAL_II_WITH_64BIT_INDICES OR
NOT DEAL_II_WITH_MPI)
MESSAGE(FATAL_ERROR "
Error! The deal.II library found at ${DEAL_II_PATH} was not configured with
DEAL_II_WITH_LAPACK = ON
DEAL_II_WITH_P4EST = ON
DEAL_II_WITH_64BIT_INDICES = ON
DEAL_II_WITH_MPI = ON
which is required."
)
ENDIF()
#DEAL_II_INITIALIZE_CACHED_VARIABLES()
TARGET_INCLUDE_DIRECTORIES(${TARGETLIB} PUBLIC ${DEAL_II_INCLUDE_RELDIR})
IF("${CMAKE_BUILD_TYPE}" STREQUAL "Release")
TARGET_LINK_LIBRARIES (${TARGETLIB} PUBLIC dealii::dealii_release)
ELSE()
TARGET_LINK_LIBRARIES (${TARGETLIB} PUBLIC dealii::dealii_debug)
ENDIF()
IF (WITH_CUSTOMIZED_DEALII)
ADD_DEFINITIONS(-DDFTFE_WITH_CUSTOMIZED_DEALII)
MESSAGE(STATUS "Using customized dealii")
ENDIF()
#
#Set use petsc and slepc flag
#
IF (DEAL_II_WITH_PETSC AND DEAL_II_WITH_SLEPC)
ADD_DEFINITIONS(-DUSE_PETSC)
MESSAGE(STATUS "Using petsc and slepc")
ENDIF()
#
# Alglib. Set with -DALGLIB_DIR=/path/to/prefix
#
IF (DEFINED ALGLIB_DIR)
FIND_LIBRARY(ALGLIB_LIBRARY
NAMES Alglib alglib
HINTS ${ALGLIB_DIR}/lib ${ALGLIB_DIR}
NO_DEFAULT_PATH
)
IF(ALGLIB_LIBRARY STREQUAL "ALGLIB_LIBRARY-NOTFOUND")
MESSAGE(FATAL_ERROR "-- Alglib was not found in ${ALGLIB_DIR}")
ENDIF()
MESSAGE("-- Use Alglib from ${ALGLIB_DIR}")
TARGET_LINK_LIBRARIES(${TARGETLIB} PUBLIC "${ALGLIB_LIBRARY}"
)
TARGET_INCLUDE_DIRECTORIES (${TARGETLIB} PUBLIC "${ALGLIB_DIR}")
TARGET_INCLUDE_DIRECTORIES (${TARGETLIB} PUBLIC "${ALGLIB_DIR}/include")
ELSE()
MESSAGE(FATAL_ERROR "-- Provide path to AlgLIB: -DALGLIB_DIR=/path/to/prefix")
ENDIF (DEFINED ALGLIB_DIR)
#
# LIBXC. Set with -DLIBXC_DIR=/path/to/prefix
#
IF (DEFINED LIBXC_DIR)
FIND_LIBRARY(LIBXC_LIBRARY
NAMES xc
HINTS ${LIBXC_DIR}/lib
NO_DEFAULT_PATH
)
IF(LIBXC_LIBRARY STREQUAL "LIBXC_LIBRARY-NOTFOUND")
MESSAGE(FATAL_ERROR "-- LibXC was not found in ${LIBXC_DIR}")
ENDIF()
MESSAGE("-- Use LibXC from ${LIBXC_DIR}")
TARGET_LINK_LIBRARIES(${TARGETLIB}
PUBLIC "${LIBXC_LIBRARY}"
)
TARGET_INCLUDE_DIRECTORIES (${TARGETLIB} PUBLIC "${LIBXC_DIR}/include")
ELSE()
MESSAGE(FATAL_ERROR "-- Provide path to prefix of LibXC: -DLIBXC_DIR=/path/to/prefix")
ENDIF (DEFINED LIBXC_DIR)
IF (WITH_TORCH)
#
# TORCH. Set with -DTORCH_DIR=/path/to/prefix
#
FIND_PACKAGE(Torch PATHS ${TORCH_DIR} Required)
target_link_libraries(${TARGETLIB} PUBLIC ${TORCH_LIBRARIES})
ADD_DEFINITIONS(-DDFTFE_WITH_TORCH)
ENDIF()
#
# XML. Set with -DXML_LIB_DIR and -DXML_INCLUDE_DIR
#
IF (DEFINED XML_INCLUDE_DIR)
FIND_LIBRARY(XML_LIBRARY
NAMES xml2
HINTS ${XML_LIB_DIR}
NO_DEFAULT_PATH
)
IF(XML_LIBRARY STREQUAL "XML_LIBRARY-NOTFOUND")
MESSAGE(FATAL_ERROR "-- XML was not found in ${XML_LIB_DIR}")
ENDIF()
MESSAGE("-- Use Xml from ${XML_LIB_DIR}")
TARGET_LINK_LIBRARIES(${TARGETLIB} PUBLIC
"${XML_LIBRARY}"
)
TARGET_INCLUDE_DIRECTORIES (${TARGETLIB} PUBLIC "${XML_INCLUDE_DIR}")
ELSE()
MESSAGE(FATAL_ERROR "-- Provide path of XML: -DXML_LIB_DIR and -DXML_INCLUDE_DIR")
ENDIF (DEFINED XML_INCLUDE_DIR)
#
# SPG. Set with -DSPGLIB_DIR=/path/to/prefix
#
IF (DEFINED SPGLIB_DIR)
FIND_LIBRARY(SPGLIB_LIBRARY
NAMES symspg
HINTS ${SPGLIB_DIR}/lib
NO_DEFAULT_PATH
)
IF(SPGLIB_LIBRARY STREQUAL "SPGLIB_LIBRARY-NOTFOUND")
MESSAGE(FATAL_ERROR "-- SPGLib was not found in ${SPGLIB_DIR}")
ENDIF()
MESSAGE("-- Use SPGLib from ${SPGLIB_DIR}")
TARGET_LINK_LIBRARIES(${TARGETLIB} PUBLIC
"${SPGLIB_LIBRARY}"
)
TARGET_INCLUDE_DIRECTORIES (${TARGETLIB} PUBLIC "${SPGLIB_DIR}/include")
ELSE()
MESSAGE(FATAL_ERROR "-- Provide path to prefix of SPGLIB: -DSPGLIB_DIR=/path/to/prefix")
ENDIF (DEFINED SPGLIB_DIR)
#
# DFTD3. Pass path to -DCMAKE_PREFIX_PATH
#
find_package(DFTD3)
IF (DFTD3_FOUND)
MESSAGE(STATUS "Will Link With DFTD3 ${S-DFTD3}")
ADD_DEFINITIONS(-DDFTFE_WITH_DFTD3)
target_link_libraries(${TARGETLIB} PUBLIC DFTD3)
ENDIF()
#
# DFTD4. Pass path to -DCMAKE_PREFIX_PATH
#
find_package(DFTD4)
IF (DFTD4_FOUND)
MESSAGE(STATUS "Will Link With DFTD4 ${DFTD4}")
ADD_DEFINITIONS(-DDFTFE_WITH_DFTD4)
target_link_libraries(${TARGETLIB} PUBLIC DFTD4)
ENDIF()
#
# MDI.
#
IF (WITH_MDI)
find_library(MDI_LIBRARY
NAMES mdi
PATHS ${MDI_PATH}/lib64/mdi
NO_DEFAULT_PATH
)
MESSAGE("-- Use MDI library from ${MDI_PATH}/lib64/mdi")
TARGET_LINK_LIBRARIES(${TARGETLIB} PUBLIC
"${MDI_LIBRARY}"
)
TARGET_INCLUDE_DIRECTORIES (${TARGETLIB} PUBLIC "${MDI_PATH}/include/mdi")
IF(MDI_LIBRARY STREQUAL "MDI_LIBRARY-NOTFOUND")
MESSAGE("-- MDI was not found in ${MDI_PATH}")
ELSE()
ADD_DEFINITIONS(-DDFTFE_WITH_MDI)
ENDIF()
ENDIF()
#
# ELPA. Pass path to -DCMAKE_PREFIX_PATH
#
find_package(ELPA 2023 REQUIRED)
MESSAGE(STATUS "Will Link With ELPA")
target_link_libraries(${TARGETLIB} PUBLIC ELPA::ELPA)
#
# NCCL. Pass path to -DCMAKE_PREFIX_PATH
#
IF (WITH_GPU AND "${GPU_LANG}" STREQUAL "cuda")
IF (WITH_DCCL)
find_package(NCCL REQUIRED)
IF (NCCL_FOUND)
MESSAGE(STATUS "Will Link With NCCL")
ADD_DEFINITIONS(-DDFTFE_WITH_CUDA_NCCL)
find_package(MPI REQUIRED)
target_link_libraries(${TARGETLIB} PUBLIC NCCL MPI::MPI_CXX)
ENDIF()
ENDIF()
ENDIF()
#
# RCCL. Pass path to -DCMAKE_PREFIX_PATH
#
IF (WITH_GPU AND "${GPU_LANG}" STREQUAL "hip")
IF (WITH_DCCL)
find_package(RCCL REQUIRED)
IF (RCCL_FOUND)
MESSAGE(STATUS "Will Link With RCCL")
ADD_DEFINITIONS(-DDFTFE_WITH_HIP_RCCL)
find_package(MPI REQUIRED)
target_link_libraries(${TARGETLIB} PUBLIC RCCL MPI::MPI_CXX)
ENDIF()
ENDIF()
ENDIF()
TARGET_INCLUDE_DIRECTORIES(${TARGETLIB} PUBLIC ${CMAKE_SOURCE_DIR}/include)
TARGET_LINK_LIBRARIES(${TARGET} PUBLIC ${TARGETLIB})
#
# Custom "debug" and "release" make targets:
#
ADD_CUSTOM_TARGET(debug
COMMAND ${CMAKE_COMMAND} -DCMAKE_BUILD_TYPE=Debug ${CMAKE_SOURCE_DIR}
COMMAND ${CMAKE_COMMAND} --build ${CMAKE_BINARY_DIR} --target all
COMMENT "Switch CMAKE_BUILD_TYPE to Debug"
)
ADD_CUSTOM_TARGET(release
COMMAND ${CMAKE_COMMAND} -DCMAKE_BUILD_TYPE=Release ${CMAKE_SOURCE_DIR}
COMMAND ${CMAKE_COMMAND} --build ${CMAKE_BINARY_DIR} --target all
COMMENT "Switch CMAKE_BUILD_TYPE to Release"
)
#
# FIXME: that will not play well with installation
#
ADD_DEFINITIONS(-DDFTFE_PATH="${CMAKE_CURRENT_SOURCE_DIR}")
# Enable testing and descent into tests/ subdirectory:
# Make sure numdiff is in path before configuring, otherwise due to roundoff
# errors many tests may fail.
# Test will run in Debug or Release mode based on the way library is compiled.
IF (WITH_TESTING)
ENABLE_TESTING()
INCLUDE(CTest)
# default 600sec is not enough for some tests, increase:
SET (TEST_TIME_LIMIT 5000)
#
IF (WITH_COMPLEX)
ADD_SUBDIRECTORY(tests/dft/pseudopotential/complex)
ADD_SUBDIRECTORY(tests/dft/allElectron/complex)
IF (DFTD3_FOUND)
ADD_SUBDIRECTORY(tests/dft/pseudopotential/complex/d3)
ENDIF()
IF (DFTD4_FOUND)
ADD_SUBDIRECTORY(tests/dft/pseudopotential/complex/d4)
ENDIF()
ELSE()
ADD_SUBDIRECTORY(tests/dft/pseudopotential/real)
ADD_SUBDIRECTORY(tests/dft/allElectron/real)
IF (DFTD3_FOUND)
ADD_SUBDIRECTORY(tests/dft/pseudopotential/real/d3)
ENDIF()
IF (DFTD4_FOUND)
ADD_SUBDIRECTORY(tests/dft/pseudopotential/real/d4)
ENDIF()
ENDIF()
ENDIF()
# Build documentation
option(BUILD_DOCS "Build documentation (requires doxygen and sphinx)" OFF)
if(BUILD_DOCS)
find_package(Doxygen)
find_package(Sphinx)
if(${Doxygen_FOUND} AND ${Sphinx_FOUND})
add_subdirectory("docs")
else()
message(WARNING "Doxygen and/or Sphinx not found -- unable to build documentation.")
endif()
endif()
#
# installation target.
# use with -DCMAKE_INSTALL_PREFIX=/path/to/
#
SET(TARGETLIBEXPORT "femdftTargets")
# 1. Install defined library target
install (TARGETS ${TARGETLIB} EXPORT ${TARGETLIBEXPORT}
LIBRARY DESTINATION lib)
# 2. Install the binary
install (TARGETS ${TARGET}
RUNTIME DESTINATION bin)
# 3. Install content of include dir
install (DIRECTORY "${CMAKE_CURRENT_SOURCE_DIR}/include/"
DESTINATION include)
================================================
FILE: Doxyfile
================================================
# Doxyfile 1.8.11
# This file describes the settings to be used by the documentation system
# doxygen (www.doxygen.org) for a project.
#
# All text after a double hash (##) is considered a comment and is placed in
# front of the TAG it is preceding.
#
# All text after a single hash (#) is considered a comment and will be ignored.
# The format is:
# TAG = value [value, ...]
# For lists, items can also be appended using:
# TAG += value [value, ...]
# Values that contain spaces should be placed between quotes (\" \").
#---------------------------------------------------------------------------
# Project related configuration options
#---------------------------------------------------------------------------
# This tag specifies the encoding used for all characters in the config file
# that follow. The default is UTF-8 which is also the encoding used for all text
# before the first occurrence of this tag. Doxygen uses libiconv (or the iconv
# built into libc) for the transcoding. See http://www.gnu.org/software/libiconv
# for the list of possible encodings.
# The default value is: UTF-8.
DOXYFILE_ENCODING = UTF-8
# The PROJECT_NAME tag is a single word (or a sequence of words surrounded by
# double-quotes, unless you are using Doxywizard) that should identify the
# project for which the documentation is generated. This name is used in the
# title of most generated pages and in a few other places.
# The default value is: My Project.
PROJECT_NAME = "DFT-FE"
# The PROJECT_NUMBER tag can be used to enter a project or revision number. This
# could be handy for archiving the generated documentation or if some version
# control system is used.
PROJECT_NUMBER = "1.3.0-pre"
# Using the PROJECT_BRIEF tag one can provide an optional one line description
# for a project that appears at the top of each page and should give viewer a
# quick idea about the purpose of the project. Keep the description short.
PROJECT_BRIEF = "Density Functional Theory With Finite-Elements"
# With the PROJECT_LOGO tag one can specify a logo or an icon that is included
# in the documentation. The maximum height of the logo should not exceed 55
# pixels and the maximum width should not exceed 200 pixels. Doxygen will copy
# the logo to the output directory.
PROJECT_LOGO =
# The OUTPUT_DIRECTORY tag is used to specify the (relative or absolute) path
# into which the generated documentation will be written. If a relative path is
# entered, it will be relative to the location where doxygen was started. If
# left blank the current directory will be used.
OUTPUT_DIRECTORY = ./doc/
# If the CREATE_SUBDIRS tag is set to YES then doxygen will create 4096 sub-
# directories (in 2 levels) under the output directory of each output format and
# will distribute the generated files over these directories. Enabling this
# option can be useful when feeding doxygen a huge amount of source files, where
# putting all generated files in the same directory would otherwise causes
# performance problems for the file system.
# The default value is: NO.
CREATE_SUBDIRS = NO
# If the ALLOW_UNICODE_NAMES tag is set to YES, doxygen will allow non-ASCII
# characters to appear in the names of generated files. If set to NO, non-ASCII
# characters will be escaped, for example _xE3_x81_x84 will be used for Unicode
# U+3044.
# The default value is: NO.
ALLOW_UNICODE_NAMES = NO
# The OUTPUT_LANGUAGE tag is used to specify the language in which all
# documentation generated by doxygen is written. Doxygen will use this
# information to generate all constant output in the proper language.
# Possible values are: Afrikaans, Arabic, Armenian, Brazilian, Catalan, Chinese,
# Chinese-Traditional, Croatian, Czech, Danish, Dutch, English (United States),
# Esperanto, Farsi (Persian), Finnish, French, German, Greek, Hungarian,
# Indonesian, Italian, Japanese, Japanese-en (Japanese with English messages),
# Korean, Korean-en (Korean with English messages), Latvian, Lithuanian,
# Macedonian, Norwegian, Persian (Farsi), Polish, Portuguese, Romanian, Russian,
# Serbian, Serbian-Cyrillic, Slovak, Slovene, Spanish, Swedish, Turkish,
# Ukrainian and Vietnamese.
# The default value is: English.
OUTPUT_LANGUAGE = English
# If the BRIEF_MEMBER_DESC tag is set to YES, doxygen will include brief member
# descriptions after the members that are listed in the file and class
# documentation (similar to Javadoc). Set to NO to disable this.
# The default value is: YES.
BRIEF_MEMBER_DESC = YES
# If the REPEAT_BRIEF tag is set to YES, doxygen will prepend the brief
# description of a member or function before the detailed description
#
# Note: If both HIDE_UNDOC_MEMBERS and BRIEF_MEMBER_DESC are set to NO, the
# brief descriptions will be completely suppressed.
# The default value is: YES.
REPEAT_BRIEF = YES
# This tag implements a quasi-intelligent brief description abbreviator that is
# used to form the text in various listings. Each string in this list, if found
# as the leading text of the brief description, will be stripped from the text
# and the result, after processing the whole list, is used as the annotated
# text. Otherwise, the brief description is used as-is. If left blank, the
# following values are used ($name is automatically replaced with the name of
# the entity):The $name class, The $name widget, The $name file, is, provides,
# specifies, contains, represents, a, an and the.
ABBREVIATE_BRIEF =
# If the ALWAYS_DETAILED_SEC and REPEAT_BRIEF tags are both set to YES then
# doxygen will generate a detailed section even if there is only a brief
# description.
# The default value is: NO.
ALWAYS_DETAILED_SEC = NO
# If the INLINE_INHERITED_MEMB tag is set to YES, doxygen will show all
# inherited members of a class in the documentation of that class as if those
# members were ordinary class members. Constructors, destructors and assignment
# operators of the base classes will not be shown.
# The default value is: NO.
INLINE_INHERITED_MEMB = NO
# If the FULL_PATH_NAMES tag is set to YES, doxygen will prepend the full path
# before files name in the file list and in the header files. If set to NO the
# shortest path that makes the file name unique will be used
# The default value is: YES.
FULL_PATH_NAMES = YES
# The STRIP_FROM_PATH tag can be used to strip a user-defined part of the path.
# Stripping is only done if one of the specified strings matches the left-hand
# part of the path. The tag can be used to show relative paths in the file list.
# If left blank the directory from which doxygen is run is used as the path to
# strip.
#
# Note that you can specify absolute paths here, but also relative paths, which
# will be relative from the directory where doxygen is started.
# This tag requires that the tag FULL_PATH_NAMES is set to YES.
STRIP_FROM_PATH = ../
# The STRIP_FROM_INC_PATH tag can be used to strip a user-defined part of the
# path mentioned in the documentation of a class, which tells the reader which
# header file to include in order to use a class. If left blank only the name of
# the header file containing the class definition is used. Otherwise one should
# specify the list of include paths that are normally passed to the compiler
# using the -I flag.
STRIP_FROM_INC_PATH =
# If the SHORT_NAMES tag is set to YES, doxygen will generate much shorter (but
# less readable) file names. This can be useful is your file systems doesn't
# support long names like on DOS, Mac, or CD-ROM.
# The default value is: NO.
SHORT_NAMES = NO
# If the JAVADOC_AUTOBRIEF tag is set to YES then doxygen will interpret the
# first line (until the first dot) of a Javadoc-style comment as the brief
# description. If set to NO, the Javadoc-style will behave just like regular Qt-
# style comments (thus requiring an explicit @brief command for a brief
# description.)
# The default value is: NO.
JAVADOC_AUTOBRIEF = NO
# If the QT_AUTOBRIEF tag is set to YES then doxygen will interpret the first
# line (until the first dot) of a Qt-style comment as the brief description. If
# set to NO, the Qt-style will behave just like regular Qt-style comments (thus
# requiring an explicit \brief command for a brief description.)
# The default value is: NO.
QT_AUTOBRIEF = NO
# The MULTILINE_CPP_IS_BRIEF tag can be set to YES to make doxygen treat a
# multi-line C++ special comment block (i.e. a block of //! or /// comments) as
# a brief description. This used to be the default behavior. The new default is
# to treat a multi-line C++ comment block as a detailed description. Set this
# tag to YES if you prefer the old behavior instead.
#
# Note that setting this tag to YES also means that rational rose comments are
# not recognized any more.
# The default value is: NO.
MULTILINE_CPP_IS_BRIEF = NO
# If the INHERIT_DOCS tag is set to YES then an undocumented member inherits the
# documentation from any documented member that it re-implements.
# The default value is: YES.
INHERIT_DOCS = YES
# If the SEPARATE_MEMBER_PAGES tag is set to YES then doxygen will produce a new
# page for each member. If set to NO, the documentation of a member will be part
# of the file/class/namespace that contains it.
# The default value is: NO.
SEPARATE_MEMBER_PAGES = NO
# The TAB_SIZE tag can be used to set the number of spaces in a tab. Doxygen
# uses this value to replace tabs by spaces in code fragments.
# Minimum value: 1, maximum value: 16, default value: 4.
TAB_SIZE = 4
# This tag can be used to specify a number of aliases that act as commands in
# the documentation. An alias has the form:
# name=value
# For example adding
# "sideeffect=@par Side Effects:\n"
# will allow you to put the command \sideeffect (or @sideeffect) in the
# documentation, which will result in a user-defined paragraph with heading
# "Side Effects:". You can put \n's in the value part of an alias to insert
# newlines.
ALIASES =
# This tag can be used to specify a number of word-keyword mappings (TCL only).
# A mapping has the form "name=value". For example adding "class=itcl::class"
# will allow you to use the command class in the itcl::class meaning.
TCL_SUBST =
# Set the OPTIMIZE_OUTPUT_FOR_C tag to YES if your project consists of C sources
# only. Doxygen will then generate output that is more tailored for C. For
# instance, some of the names that are used will be different. The list of all
# members will be omitted, etc.
# The default value is: NO.
OPTIMIZE_OUTPUT_FOR_C = NO
# Set the OPTIMIZE_OUTPUT_JAVA tag to YES if your project consists of Java or
# Python sources only. Doxygen will then generate output that is more tailored
# for that language. For instance, namespaces will be presented as packages,
# qualified scopes will look different, etc.
# The default value is: NO.
OPTIMIZE_OUTPUT_JAVA = NO
# Set the OPTIMIZE_FOR_FORTRAN tag to YES if your project consists of Fortran
# sources. Doxygen will then generate output that is tailored for Fortran.
# The default value is: NO.
OPTIMIZE_FOR_FORTRAN = NO
# Set the OPTIMIZE_OUTPUT_VHDL tag to YES if your project consists of VHDL
# sources. Doxygen will then generate output that is tailored for VHDL.
# The default value is: NO.
OPTIMIZE_OUTPUT_VHDL = NO
# Doxygen selects the parser to use depending on the extension of the files it
# parses. With this tag you can assign which parser to use for a given
# extension. Doxygen has a built-in mapping, but you can override or extend it
# using this tag. The format is ext=language, where ext is a file extension, and
# language is one of the parsers supported by doxygen: IDL, Java, Javascript,
# C#, C, C++, D, PHP, Objective-C, Python, Fortran (fixed format Fortran:
# FortranFixed, free formatted Fortran: FortranFree, unknown formatted Fortran:
# Fortran. In the later case the parser tries to guess whether the code is fixed
# or free formatted code, this is the default for Fortran type files), VHDL. For
# instance to make doxygen treat .inc files as Fortran files (default is PHP),
# and .f files as C (default is Fortran), use: inc=Fortran f=C.
#
# Note: For files without extension you can use no_extension as a placeholder.
#
# Note that for custom extensions you also need to set FILE_PATTERNS otherwise
# the files are not read by doxygen.
EXTENSION_MAPPING =
# If the MARKDOWN_SUPPORT tag is enabled then doxygen pre-processes all comments
# according to the Markdown format, which allows for more readable
# documentation. See http://daringfireball.net/projects/markdown/ for details.
# The output of markdown processing is further processed by doxygen, so you can
# mix doxygen, HTML, and XML commands with Markdown formatting. Disable only in
# case of backward compatibilities issues.
# The default value is: YES.
MARKDOWN_SUPPORT = YES
# When enabled doxygen tries to link words that correspond to documented
# classes, or namespaces to their corresponding documentation. Such a link can
# be prevented in individual cases by putting a % sign in front of the word or
# globally by setting AUTOLINK_SUPPORT to NO.
# The default value is: YES.
AUTOLINK_SUPPORT = NO
# If you use STL classes (i.e. std::string, std::vector, etc.) but do not want
# to include (a tag file for) the STL sources as input, then you should set this
# tag to YES in order to let doxygen match functions declarations and
# definitions whose arguments contain STL classes (e.g. func(std::string);
# versus func(std::string) {}). This also make the inheritance and collaboration
# diagrams that involve STL classes more complete and accurate.
# The default value is: NO.
BUILTIN_STL_SUPPORT = NO
# If you use Microsoft's C++/CLI language, you should set this option to YES to
# enable parsing support.
# The default value is: NO.
CPP_CLI_SUPPORT = NO
# Set the SIP_SUPPORT tag to YES if your project consists of sip (see:
# http://www.riverbankcomputing.co.uk/software/sip/intro) sources only. Doxygen
# will parse them like normal C++ but will assume all classes use public instead
# of private inheritance when no explicit protection keyword is present.
# The default value is: NO.
SIP_SUPPORT = NO
# For Microsoft's IDL there are propget and propput attributes to indicate
# getter and setter methods for a property. Setting this option to YES will make
# doxygen to replace the get and set methods by a property in the documentation.
# This will only work if the methods are indeed getting or setting a simple
# type. If this is not the case, or you want to show the methods anyway, you
# should set this option to NO.
# The default value is: YES.
IDL_PROPERTY_SUPPORT = YES
# If member grouping is used in the documentation and the DISTRIBUTE_GROUP_DOC
# tag is set to YES then doxygen will reuse the documentation of the first
# member in the group (if any) for the other members of the group. By default
# all members of a group must be documented explicitly.
# The default value is: NO.
DISTRIBUTE_GROUP_DOC = NO
# If one adds a struct or class to a group and this option is enabled, then also
# any nested class or struct is added to the same group. By default this option
# is disabled and one has to add nested compounds explicitly via \ingroup.
# The default value is: NO.
GROUP_NESTED_COMPOUNDS = NO
# Set the SUBGROUPING tag to YES to allow class member groups of the same type
# (for instance a group of public functions) to be put as a subgroup of that
# type (e.g. under the Public Functions section). Set it to NO to prevent
# subgrouping. Alternatively, this can be done per class using the
# \nosubgrouping command.
# The default value is: YES.
SUBGROUPING = YES
# When the INLINE_GROUPED_CLASSES tag is set to YES, classes, structs and unions
# are shown inside the group in which they are included (e.g. using \ingroup)
# instead of on a separate page (for HTML and Man pages) or section (for LaTeX
# and RTF).
#
# Note that this feature does not work in combination with
# SEPARATE_MEMBER_PAGES.
# The default value is: NO.
INLINE_GROUPED_CLASSES = NO
# When the INLINE_SIMPLE_STRUCTS tag is set to YES, structs, classes, and unions
# with only public data fields or simple typedef fields will be shown inline in
# the documentation of the scope in which they are defined (i.e. file,
# namespace, or group documentation), provided this scope is documented. If set
# to NO, structs, classes, and unions are shown on a separate page (for HTML and
# Man pages) or section (for LaTeX and RTF).
# The default value is: NO.
INLINE_SIMPLE_STRUCTS = NO
# When TYPEDEF_HIDES_STRUCT tag is enabled, a typedef of a struct, union, or
# enum is documented as struct, union, or enum with the name of the typedef. So
# typedef struct TypeS {} TypeT, will appear in the documentation as a struct
# with name TypeT. When disabled the typedef will appear as a member of a file,
# namespace, or class. And the struct will be named TypeS. This can typically be
# useful for C code in case the coding convention dictates that all compound
# types are typedef'ed and only the typedef is referenced, never the tag name.
# The default value is: NO.
TYPEDEF_HIDES_STRUCT = NO
# The size of the symbol lookup cache can be set using LOOKUP_CACHE_SIZE. This
# cache is used to resolve symbols given their name and scope. Since this can be
# an expensive process and often the same symbol appears multiple times in the
# code, doxygen keeps a cache of pre-resolved symbols. If the cache is too small
# doxygen will become slower. If the cache is too large, memory is wasted. The
# cache size is given by this formula: 2^(16+LOOKUP_CACHE_SIZE). The valid range
# is 0..9, the default is 0, corresponding to a cache size of 2^16=65536
# symbols. At the end of a run doxygen will report the cache usage and suggest
# the optimal cache size from a speed point of view.
# Minimum value: 0, maximum value: 9, default value: 0.
LOOKUP_CACHE_SIZE = 0
#---------------------------------------------------------------------------
# Build related configuration options
#---------------------------------------------------------------------------
# If the EXTRACT_ALL tag is set to YES, doxygen will assume all entities in
# documentation are documented, even if no documentation was available. Private
# class members and static file members will be hidden unless the
# EXTRACT_PRIVATE respectively EXTRACT_STATIC tags are set to YES.
# Note: This will also disable the warnings about undocumented members that are
# normally produced when WARNINGS is set to YES.
# The default value is: NO.
EXTRACT_ALL = YES
# If the EXTRACT_PRIVATE tag is set to YES, all private members of a class will
# be included in the documentation.
# The default value is: NO.
EXTRACT_PRIVATE = YES
# If the EXTRACT_PACKAGE tag is set to YES, all members with package or internal
# scope will be included in the documentation.
# The default value is: NO.
EXTRACT_PACKAGE = NO
# If the EXTRACT_STATIC tag is set to YES, all static members of a file will be
# included in the documentation.
# The default value is: NO.
EXTRACT_STATIC = YES
# If the EXTRACT_LOCAL_CLASSES tag is set to YES, classes (and structs) defined
# locally in source files will be included in the documentation. If set to NO,
# only classes defined in header files are included. Does not have any effect
# for Java sources.
# The default value is: YES.
EXTRACT_LOCAL_CLASSES = YES
# This flag is only useful for Objective-C code. If set to YES, local methods,
# which are defined in the implementation section but not in the interface are
# included in the documentation. If set to NO, only methods in the interface are
# included.
# The default value is: NO.
EXTRACT_LOCAL_METHODS = NO
# If this flag is set to YES, the members of anonymous namespaces will be
# extracted and appear in the documentation as a namespace called
# 'anonymous_namespace{file}', where file will be replaced with the base name of
# the file that contains the anonymous namespace. By default anonymous namespace
# are hidden.
# The default value is: NO.
EXTRACT_ANON_NSPACES = NO
# If the HIDE_UNDOC_MEMBERS tag is set to YES, doxygen will hide all
# undocumented members inside documented classes or files. If set to NO these
# members will be included in the various overviews, but no documentation
# section is generated. This option has no effect if EXTRACT_ALL is enabled.
# The default value is: NO.
HIDE_UNDOC_MEMBERS = NO
# If the HIDE_UNDOC_CLASSES tag is set to YES, doxygen will hide all
# undocumented classes that are normally visible in the class hierarchy. If set
# to NO, these classes will be included in the various overviews. This option
# has no effect if EXTRACT_ALL is enabled.
# The default value is: NO.
HIDE_UNDOC_CLASSES = NO
# If the HIDE_FRIEND_COMPOUNDS tag is set to YES, doxygen will hide all friend
# (class|struct|union) declarations. If set to NO, these declarations will be
# included in the documentation.
# The default value is: NO.
HIDE_FRIEND_COMPOUNDS = NO
# If the HIDE_IN_BODY_DOCS tag is set to YES, doxygen will hide any
# documentation blocks found inside the body of a function. If set to NO, these
# blocks will be appended to the function's detailed documentation block.
# The default value is: NO.
HIDE_IN_BODY_DOCS = NO
# The INTERNAL_DOCS tag determines if documentation that is typed after a
# \internal command is included. If the tag is set to NO then the documentation
# will be excluded. Set it to YES to include the internal documentation.
# The default value is: NO.
INTERNAL_DOCS = NO
# If the CASE_SENSE_NAMES tag is set to NO then doxygen will only generate file
# names in lower-case letters. If set to YES, upper-case letters are also
# allowed. This is useful if you have classes or files whose names only differ
# in case and if your file system supports case sensitive file names. Windows
# and Mac users are advised to set this option to NO.
# The default value is: system dependent.
CASE_SENSE_NAMES = NO
# If the HIDE_SCOPE_NAMES tag is set to NO then doxygen will show members with
# their full class and namespace scopes in the documentation. If set to YES, the
# scope will be hidden.
# The default value is: NO.
HIDE_SCOPE_NAMES = NO
# If the HIDE_COMPOUND_REFERENCE tag is set to NO (default) then doxygen will
# append additional text to a page's title, such as Class Reference. If set to
# YES the compound reference will be hidden.
# The default value is: NO.
HIDE_COMPOUND_REFERENCE= NO
# If the SHOW_INCLUDE_FILES tag is set to YES then doxygen will put a list of
# the files that are included by a file in the documentation of that file.
# The default value is: YES.
SHOW_INCLUDE_FILES = YES
# If the SHOW_GROUPED_MEMB_INC tag is set to YES then Doxygen will add for each
# grouped member an include statement to the documentation, telling the reader
# which file to include in order to use the member.
# The default value is: NO.
SHOW_GROUPED_MEMB_INC = NO
# If the FORCE_LOCAL_INCLUDES tag is set to YES then doxygen will list include
# files with double quotes in the documentation rather than with sharp brackets.
# The default value is: NO.
FORCE_LOCAL_INCLUDES = NO
# If the INLINE_INFO tag is set to YES then a tag [inline] is inserted in the
# documentation for inline members.
# The default value is: YES.
INLINE_INFO = YES
# If the SORT_MEMBER_DOCS tag is set to YES then doxygen will sort the
# (detailed) documentation of file and class members alphabetically by member
# name. If set to NO, the members will appear in declaration order.
# The default value is: YES.
SORT_MEMBER_DOCS = YES
# If the SORT_BRIEF_DOCS tag is set to YES then doxygen will sort the brief
# descriptions of file, namespace and class members alphabetically by member
# name. If set to NO, the members will appear in declaration order. Note that
# this will also influence the order of the classes in the class list.
# The default value is: NO.
SORT_BRIEF_DOCS = NO
# If the SORT_MEMBERS_CTORS_1ST tag is set to YES then doxygen will sort the
# (brief and detailed) documentation of class members so that constructors and
# destructors are listed first. If set to NO the constructors will appear in the
# respective orders defined by SORT_BRIEF_DOCS and SORT_MEMBER_DOCS.
# Note: If SORT_BRIEF_DOCS is set to NO this option is ignored for sorting brief
# member documentation.
# Note: If SORT_MEMBER_DOCS is set to NO this option is ignored for sorting
# detailed member documentation.
# The default value is: NO.
SORT_MEMBERS_CTORS_1ST = NO
# If the SORT_GROUP_NAMES tag is set to YES then doxygen will sort the hierarchy
# of group names into alphabetical order. If set to NO the group names will
# appear in their defined order.
# The default value is: NO.
SORT_GROUP_NAMES = NO
# If the SORT_BY_SCOPE_NAME tag is set to YES, the class list will be sorted by
# fully-qualified names, including namespaces. If set to NO, the class list will
# be sorted only by class name, not including the namespace part.
# Note: This option is not very useful if HIDE_SCOPE_NAMES is set to YES.
# Note: This option applies only to the class list, not to the alphabetical
# list.
# The default value is: NO.
SORT_BY_SCOPE_NAME = YES
# If the STRICT_PROTO_MATCHING option is enabled and doxygen fails to do proper
# type resolution of all parameters of a function it will reject a match between
# the prototype and the implementation of a member function even if there is
# only one candidate or it is obvious which candidate to choose by doing a
# simple string match. By disabling STRICT_PROTO_MATCHING doxygen will still
# accept a match between prototype and implementation in such cases.
# The default value is: NO.
STRICT_PROTO_MATCHING = NO
# The GENERATE_TODOLIST tag can be used to enable (YES) or disable (NO) the todo
# list. This list is created by putting \todo commands in the documentation.
# The default value is: YES.
GENERATE_TODOLIST = YES
# The GENERATE_TESTLIST tag can be used to enable (YES) or disable (NO) the test
# list. This list is created by putting \test commands in the documentation.
# The default value is: YES.
GENERATE_TESTLIST = YES
# The GENERATE_BUGLIST tag can be used to enable (YES) or disable (NO) the bug
# list. This list is created by putting \bug commands in the documentation.
# The default value is: YES.
GENERATE_BUGLIST = YES
# The GENERATE_DEPRECATEDLIST tag can be used to enable (YES) or disable (NO)
# the deprecated list. This list is created by putting \deprecated commands in
# the documentation.
# The default value is: YES.
GENERATE_DEPRECATEDLIST= YES
# The ENABLED_SECTIONS tag can be used to enable conditional documentation
# sections, marked by \if <section_label> ... \endif and \cond <section_label>
# ... \endcond blocks.
ENABLED_SECTIONS =
# The MAX_INITIALIZER_LINES tag determines the maximum number of lines that the
# initial value of a variable or macro / define can have for it to appear in the
# documentation. If the initializer consists of more lines than specified here
# it will be hidden. Use a value of 0 to hide initializers completely. The
# appearance of the value of individual variables and macros / defines can be
# controlled using \showinitializer or \hideinitializer command in the
# documentation regardless of this setting.
# Minimum value: 0, maximum value: 10000, default value: 30.
MAX_INITIALIZER_LINES = 30
# Set the SHOW_USED_FILES tag to NO to disable the list of files generated at
# the bottom of the documentation of classes and structs. If set to YES, the
# list will mention the files that were used to generate the documentation.
# The default value is: YES.
SHOW_USED_FILES = YES
# Set the SHOW_FILES tag to NO to disable the generation of the Files page. This
# will remove the Files entry from the Quick Index and from the Folder Tree View
# (if specified).
# The default value is: YES.
SHOW_FILES = YES
# Set the SHOW_NAMESPACES tag to NO to disable the generation of the Namespaces
# page. This will remove the Namespaces entry from the Quick Index and from the
# Folder Tree View (if specified).
# The default value is: YES.
SHOW_NAMESPACES = NO
# The FILE_VERSION_FILTER tag can be used to specify a program or script that
# doxygen should invoke to get the current version for each file (typically from
# the version control system). Doxygen will invoke the program by executing (via
# popen()) the command command input-file, where command is the value of the
# FILE_VERSION_FILTER tag, and input-file is the name of an input file provided
# by doxygen. Whatever the program writes to standard output is used as the file
# version. For an example see the documentation.
FILE_VERSION_FILTER =
# The LAYOUT_FILE tag can be used to specify a layout file which will be parsed
# by doxygen. The layout file controls the global structure of the generated
# output files in an output format independent way. To create the layout file
# that represents doxygen's defaults, run doxygen with the -l option. You can
# optionally specify a file name after the option, if omitted DoxygenLayout.xml
# will be used as the name of the layout file.
#
# Note that if you run doxygen from a directory containing a file called
# DoxygenLayout.xml, doxygen will parse it automatically even if the LAYOUT_FILE
# tag is left empty.
LAYOUT_FILE =
# The CITE_BIB_FILES tag can be used to specify one or more bib files containing
# the reference definitions. This must be a list of .bib files. The .bib
# extension is automatically appended if omitted. This requires the bibtex tool
# to be installed. See also http://en.wikipedia.org/wiki/BibTeX for more info.
# For LaTeX the style of the bibliography can be controlled using
# LATEX_BIB_STYLE. To use this feature you need bibtex and perl available in the
# search path. See also \cite for info how to create references.
CITE_BIB_FILES =
#---------------------------------------------------------------------------
# Configuration options related to warning and progress messages
#---------------------------------------------------------------------------
# The QUIET tag can be used to turn on/off the messages that are generated to
# standard output by doxygen. If QUIET is set to YES this implies that the
# messages are off.
# The default value is: NO.
QUIET = NO
# The WARNINGS tag can be used to turn on/off the warning messages that are
# generated to standard error (stderr) by doxygen. If WARNINGS is set to YES
# this implies that the warnings are on.
#
# Tip: Turn warnings on while writing the documentation.
# The default value is: YES.
WARNINGS = YES
# If the WARN_IF_UNDOCUMENTED tag is set to YES then doxygen will generate
# warnings for undocumented members. If EXTRACT_ALL is set to YES then this flag
# will automatically be disabled.
# The default value is: YES.
WARN_IF_UNDOCUMENTED = YES
# If the WARN_IF_DOC_ERROR tag is set to YES, doxygen will generate warnings for
# potential errors in the documentation, such as not documenting some parameters
# in a documented function, or documenting parameters that don't exist or using
# markup commands wrongly.
# The default value is: YES.
WARN_IF_DOC_ERROR = YES
# This WARN_NO_PARAMDOC option can be enabled to get warnings for functions that
# are documented, but have no documentation for their parameters or return
# value. If set to NO, doxygen will only warn about wrong or incomplete
# parameter documentation, but not about the absence of documentation.
# The default value is: NO.
WARN_NO_PARAMDOC = NO
# The WARN_FORMAT tag determines the format of the warning messages that doxygen
# can produce. The string should contain the $file, $line, and $text tags, which
# will be replaced by the file and line number from which the warning originated
# and the warning text. Optionally the format may contain $version, which will
# be replaced by the version of the file (if it could be obtained via
# FILE_VERSION_FILTER)
# The default value is: $file:$line: $text.
WARN_FORMAT = "$file:$line: $text"
# The WARN_LOGFILE tag can be used to specify a file to which warning and error
# messages should be written. If left blank the output is written to standard
# error (stderr).
WARN_LOGFILE = DoxygenWarningLog.txt
#---------------------------------------------------------------------------
# Configuration options related to the input files
#---------------------------------------------------------------------------
# The INPUT tag is used to specify the files and/or directories that contain
# documented source files. You may enter file names like myfile.cpp or
# directories like /usr/src/myproject. Separate the files or directories with
# spaces. See also FILE_PATTERNS and EXTENSION_MAPPING
# Note: If this tag is empty the current directory is searched.
INPUT = README.md pseudoConverters include
# This tag can be used to specify the character encoding of the source files
# that doxygen parses. Internally doxygen uses the UTF-8 encoding. Doxygen uses
# libiconv (or the iconv built into libc) for the transcoding. See the libiconv
# documentation (see: http://www.gnu.org/software/libiconv) for the list of
# possible encodings.
# The default value is: UTF-8.
INPUT_ENCODING = UTF-8
# If the value of the INPUT tag contains directories, you can use the
# FILE_PATTERNS tag to specify one or more wildcard patterns (like *.cpp and
# *.h) to filter out the source-files in the directories.
#
# Note that for custom extensions or not directly supported extensions you also
# need to set EXTENSION_MAPPING for the extension otherwise the files are not
# read by doxygen.
#
# If left blank the following patterns are tested:*.c, *.cc, *.cxx, *.cpp,
# *.c++, *.java, *.ii, *.ixx, *.ipp, *.i++, *.inl, *.idl, *.ddl, *.odl, *.h,
# *.hh, *.hxx, *.hpp, *.h++, *.cs, *.d, *.php, *.php4, *.php5, *.phtml, *.inc,
# *.m, *.markdown, *.md, *.mm, *.dox, *.py, *.f90, *.f, *.for, *.tcl, *.vhd,
# *.vhdl, *.ucf, *.qsf, *.as and *.js.
FILE_PATTERNS = *.cc *.h *.dox *.txt *.prm *.md
# The RECURSIVE tag can be used to specify whether or not subdirectories should
# be searched for input files as well.
# The default value is: NO.
RECURSIVE = NO
# The EXCLUDE tag can be used to specify files and/or directories that should be
# excluded from the INPUT source files. This way you can easily exclude a
# subdirectory from a directory tree whose root is specified with the INPUT tag.
#
# Note that relative paths are relative to the directory from which doxygen is
# run.
EXCLUDE =
# The EXCLUDE_SYMLINKS tag can be used to select whether or not files or
# directories that are symbolic links (a Unix file system feature) are excluded
# from the input.
# The default value is: NO.
EXCLUDE_SYMLINKS = NO
# If the value of the INPUT tag contains directories, you can use the
# EXCLUDE_PATTERNS tag to specify one or more wildcard patterns to exclude
# certain files from those directories.
#
# Note that the wildcards are matched against the file with absolute path, so to
# exclude all test directories for example use the pattern */test/*
EXCLUDE_PATTERNS =
# The EXCLUDE_SYMBOLS tag can be used to specify one or more symbol names
# (namespaces, classes, functions, etc.) that should be excluded from the
# output. The symbol name can be a fully qualified name, a word, or if the
# wildcard * is used, a substring. Examples: ANamespace, AClass,
# AClass::ANamespace, ANamespace::*Test
#
# Note that the wildcards are matched against the file with absolute path, so to
# exclude all test directories use the pattern */test/*
EXCLUDE_SYMBOLS =
# The EXAMPLE_PATH tag can be used to specify one or more files or directories
# that contain example code fragments that are included (see the \include
# command).
EXAMPLE_PATH =
# If the value of the EXAMPLE_PATH tag contains directories, you can use the
# EXAMPLE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp and
# *.h) to filter out the source-files in the directories. If left blank all
# files are included.
EXAMPLE_PATTERNS =
# If the EXAMPLE_RECURSIVE tag is set to YES then subdirectories will be
# searched for input files to be used with the \include or \dontinclude commands
# irrespective of the value of the RECURSIVE tag.
# The default value is: NO.
EXAMPLE_RECURSIVE = NO
# The IMAGE_PATH tag can be used to specify one or more files or directories
# that contain images that are to be included in the documentation (see the
# \image command).
IMAGE_PATH =
# The INPUT_FILTER tag can be used to specify a program that doxygen should
# invoke to filter for each input file. Doxygen will invoke the filter program
# by executing (via popen()) the command:
#
# <filter> <input-file>
#
# where <filter> is the value of the INPUT_FILTER tag, and <input-file> is the
# name of an input file. Doxygen will then use the output that the filter
# program writes to standard output. If FILTER_PATTERNS is specified, this tag
# will be ignored.
#
# Note that the filter must not add or remove lines; it is applied before the
# code is scanned, but not when the output code is generated. If lines are added
# or removed, the anchors will not be placed correctly.
INPUT_FILTER =
# The FILTER_PATTERNS tag can be used to specify filters on a per file pattern
# basis. Doxygen will compare the file name with each pattern and apply the
# filter if there is a match. The filters are a list of the form: pattern=filter
# (like *.cpp=my_cpp_filter). See INPUT_FILTER for further information on how
# filters are used. If the FILTER_PATTERNS tag is empty or if none of the
# patterns match the file name, INPUT_FILTER is applied.
FILTER_PATTERNS =
# If the FILTER_SOURCE_FILES tag is set to YES, the input filter (if set using
# INPUT_FILTER) will also be used to filter the input files that are used for
# producing the source files to browse (i.e. when SOURCE_BROWSER is set to YES).
# The default value is: NO.
FILTER_SOURCE_FILES = NO
# The FILTER_SOURCE_PATTERNS tag can be used to specify source filters per file
# pattern. A pattern will override the setting for FILTER_PATTERN (if any) and
# it is also possible to disable source filtering for a specific pattern using
# *.ext= (so without naming a filter).
# This tag requires that the tag FILTER_SOURCE_FILES is set to YES.
FILTER_SOURCE_PATTERNS =
# If the USE_MDFILE_AS_MAINPAGE tag refers to the name of a markdown file that
# is part of the input, its contents will be placed on the main page
# (index.html). This can be useful if you have a project on for instance GitHub
# and want to reuse the introduction page also for the doxygen output.
USE_MDFILE_AS_MAINPAGE = README.md
#---------------------------------------------------------------------------
# Configuration options related to source browsing
#---------------------------------------------------------------------------
# If the SOURCE_BROWSER tag is set to YES then a list of source files will be
# generated. Documented entities will be cross-referenced with these sources.
#
# Note: To get rid of all source code in the generated output, make sure that
# also VERBATIM_HEADERS is set to NO.
# The default value is: NO.
SOURCE_BROWSER = NO
# Setting the INLINE_SOURCES tag to YES will include the body of functions,
# classes and enums directly into the documentation.
# The default value is: NO.
INLINE_SOURCES = NO
# Setting the STRIP_CODE_COMMENTS tag to YES will instruct doxygen to hide any
# special comment blocks from generated source code fragments. Normal C, C++ and
# Fortran comments will always remain visible.
# The default value is: YES.
STRIP_CODE_COMMENTS = NO
# If the REFERENCED_BY_RELATION tag is set to YES then for each documented
# function all documented functions referencing it will be listed.
# The default value is: NO.
REFERENCED_BY_RELATION = NO
# If the REFERENCES_RELATION tag is set to YES then for each documented function
# all documented entities called/used by that function will be listed.
# The default value is: NO.
REFERENCES_RELATION = NO
# If the REFERENCES_LINK_SOURCE tag is set to YES and SOURCE_BROWSER tag is set
# to YES then the hyperlinks from functions in REFERENCES_RELATION and
# REFERENCED_BY_RELATION lists will link to the source code. Otherwise they will
# link to the documentation.
# The default value is: YES.
REFERENCES_LINK_SOURCE = YES
# If SOURCE_TOOLTIPS is enabled (the default) then hovering a hyperlink in the
# source code will show a tooltip with additional information such as prototype,
# brief description and links to the definition and documentation. Since this
# will make the HTML file larger and loading of large files a bit slower, you
# can opt to disable this feature.
# The default value is: YES.
# This tag requires that the tag SOURCE_BROWSER is set to YES.
SOURCE_TOOLTIPS = YES
# If the USE_HTAGS tag is set to YES then the references to source code will
# point to the HTML generated by the htags(1) tool instead of doxygen built-in
# source browser. The htags tool is part of GNU's global source tagging system
# (see http://www.gnu.org/software/global/global.html). You will need version
# 4.8.6 or higher.
#
# To use it do the following:
# - Install the latest version of global
# - Enable SOURCE_BROWSER and USE_HTAGS in the config file
# - Make sure the INPUT points to the root of the source tree
# - Run doxygen as normal
#
# Doxygen will invoke htags (and that will in turn invoke gtags), so these
# tools must be available from the command line (i.e. in the search path).
#
# The result: instead of the source browser generated by doxygen, the links to
# source code will now point to the output of htags.
# The default value is: NO.
# This tag requires that the tag SOURCE_BROWSER is set to YES.
USE_HTAGS = NO
# If the VERBATIM_HEADERS tag is set the YES then doxygen will generate a
# verbatim copy of the header file for each class for which an include is
# specified. Set to NO to disable this.
# See also: Section \class.
# The default value is: YES.
VERBATIM_HEADERS = YES
#---------------------------------------------------------------------------
# Configuration options related to the alphabetical class index
#---------------------------------------------------------------------------
# If the ALPHABETICAL_INDEX tag is set to YES, an alphabetical index of all
# compounds will be generated. Enable this if the project contains a lot of
# classes, structs, unions or interfaces.
# The default value is: YES.
ALPHABETICAL_INDEX = YES
# The COLS_IN_ALPHA_INDEX tag can be used to specify the number of columns in
# which the alphabetical index list will be split.
# Minimum value: 1, maximum value: 20, default value: 5.
# This tag requires that the tag ALPHABETICAL_INDEX is set to YES.
COLS_IN_ALPHA_INDEX = 5
# In case all classes in a project start with a common prefix, all classes will
# be put under the same header in the alphabetical index. The IGNORE_PREFIX tag
# can be used to specify a prefix (or a list of prefixes) that should be ignored
# while generating the index headers.
# This tag requires that the tag ALPHABETICAL_INDEX is set to YES.
IGNORE_PREFIX =
#---------------------------------------------------------------------------
# Configuration options related to the HTML output
#---------------------------------------------------------------------------
# If the GENERATE_HTML tag is set to YES, doxygen will generate HTML output
# The default value is: YES.
GENERATE_HTML = YES
# The HTML_OUTPUT tag is used to specify where the HTML docs will be put. If a
# relative path is entered the value of OUTPUT_DIRECTORY will be put in front of
# it.
# The default directory is: html.
# This tag requires that the tag GENERATE_HTML is set to YES.
HTML_OUTPUT = html
# The HTML_FILE_EXTENSION tag can be used to specify the file extension for each
# generated HTML page (for example: .htm, .php, .asp).
# The default value is: .html.
# This tag requires that the tag GENERATE_HTML is set to YES.
HTML_FILE_EXTENSION = .html
# The HTML_HEADER tag can be used to specify a user-defined HTML header file for
# each generated HTML page. If the tag is left blank doxygen will generate a
# standard header.
#
# To get valid HTML the header file that includes any scripts and style sheets
# that doxygen needs, which is dependent on the configuration options used (e.g.
# the setting GENERATE_TREEVIEW). It is highly recommended to start with a
# default header using
# doxygen -w html new_header.html new_footer.html new_stylesheet.css
# YourConfigFile
# and then modify the file new_header.html. See also section "Doxygen usage"
# for information on how to generate the default header that doxygen normally
# uses.
# Note: The header is subject to change so you typically have to regenerate the
# default header when upgrading to a newer version of doxygen. For a description
# of the possible markers and block names see the documentation.
# This tag requires that the tag GENERATE_HTML is set to YES.
HTML_HEADER =
# The HTML_FOOTER tag can be used to specify a user-defined HTML footer for each
# generated HTML page. If the tag is left blank doxygen will generate a standard
# footer. See HTML_HEADER for more information on how to generate a default
# footer and what special commands can be used inside the footer. See also
# section "Doxygen usage" for information on how to generate the default footer
# that doxygen normally uses.
# This tag requires that the tag GENERATE_HTML is set to YES.
HTML_FOOTER =
# The HTML_STYLESHEET tag can be used to specify a user-defined cascading style
# sheet that is used by each HTML page. It can be used to fine-tune the look of
# the HTML output. If left blank doxygen will generate a default style sheet.
# See also section "Doxygen usage" for information on how to generate the style
# sheet that doxygen normally uses.
# Note: It is recommended to use HTML_EXTRA_STYLESHEET instead of this tag, as
# it is more robust and this tag (HTML_STYLESHEET) will in the future become
# obsolete.
# This tag requires that the tag GENERATE_HTML is set to YES.
HTML_STYLESHEET =
# The HTML_EXTRA_STYLESHEET tag can be used to specify additional user-defined
# cascading style sheets that are included after the standard style sheets
# created by doxygen. Using this option one can overrule certain style aspects.
# This is preferred over using HTML_STYLESHEET since it does not replace the
# standard style sheet and is therefore more robust against future updates.
# Doxygen will copy the style sheet files to the output directory.
# Note: The order of the extra style sheet files is of importance (e.g. the last
# style sheet in the list overrules the setting of the previous ones in the
# list). For an example see the documentation.
# This tag requires that the tag GENERATE_HTML is set to YES.
HTML_EXTRA_STYLESHEET =
# The HTML_EXTRA_FILES tag can be used to specify one or more extra images or
# other source files which should be copied to the HTML output directory. Note
# that these files will be copied to the base HTML output directory. Use the
# $relpath^ marker in the HTML_HEADER and/or HTML_FOOTER files to load these
# files. In the HTML_STYLESHEET file, use the file name only. Also note that the
# files will be copied as-is; there are no commands or markers available.
# This tag requires that the tag GENERATE_HTML is set to YES.
HTML_EXTRA_FILES =
# The HTML_COLORSTYLE_HUE tag controls the color of the HTML output. Doxygen
# will adjust the colors in the style sheet and background images according to
# this color. Hue is specified as an angle on a colorwheel, see
# http://en.wikipedia.org/wiki/Hue for more information. For instance the value
# 0 represents red, 60 is yellow, 120 is green, 180 is cyan, 240 is blue, 300
# purple, and 360 is red again.
# Minimum value: 0, maximum value: 359, default value: 220.
# This tag requires that the tag GENERATE_HTML is set to YES.
HTML_COLORSTYLE_HUE = 220
# The HTML_COLORSTYLE_SAT tag controls the purity (or saturation) of the colors
# in the HTML output. For a value of 0 the output will use grayscales only. A
# value of 255 will produce the most vivid colors.
# Minimum value: 0, maximum value: 255, default value: 100.
# This tag requires that the tag GENERATE_HTML is set to YES.
HTML_COLORSTYLE_SAT = 100
# The HTML_COLORSTYLE_GAMMA tag controls the gamma correction applied to the
# luminance component of the colors in the HTML output. Values below 100
# gradually make the output lighter, whereas values above 100 make the output
# darker. The value divided by 100 is the actual gamma applied, so 80 represents
# a gamma of 0.8, The value 220 represents a gamma of 2.2, and 100 does not
# change the gamma.
# Minimum value: 40, maximum value: 240, default value: 80.
# This tag requires that the tag GENERATE_HTML is set to YES.
HTML_COLORSTYLE_GAMMA = 80
# If the HTML_TIMESTAMP tag is set to YES then the footer of each generated HTML
# page will contain the date and time when the page was generated. Setting this
# to YES can help to show when doxygen was last run and thus if the
# documentation is up to date.
# The default value is: NO.
# This tag requires that the tag GENERATE_HTML is set to YES.
HTML_TIMESTAMP = NO
# If the HTML_DYNAMIC_SECTIONS tag is set to YES then the generated HTML
# documentation will contain sections that can be hidden and shown after the
# page has loaded.
# The default value is: NO.
# This tag requires that the tag GENERATE_HTML is set to YES.
HTML_DYNAMIC_SECTIONS = NO
# With HTML_INDEX_NUM_ENTRIES one can control the preferred number of entries
# shown in the various tree structured indices initially; the user can expand
# and collapse entries dynamically later on. Doxygen will expand the tree to
# such a level that at most the specified number of entries are visible (unless
# a fully collapsed tree already exceeds this amount). So setting the number of
# entries 1 will produce a full collapsed tree by default. 0 is a special value
# representing an infinite number of entries and will result in a full expanded
# tree by default.
# Minimum value: 0, maximum value: 9999, default value: 100.
# This tag requires that the tag GENERATE_HTML is set to YES.
HTML_INDEX_NUM_ENTRIES = 4
# If the GENERATE_DOCSET tag is set to YES, additional index files will be
# generated that can be used as input for Apple's Xcode 3 integrated development
# environment (see: http://developer.apple.com/tools/xcode/), introduced with
# OSX 10.5 (Leopard). To create a documentation set, doxygen will generate a
# Makefile in the HTML output directory. Running make will produce the docset in
# that directory and running make install will install the docset in
# ~/Library/Developer/Shared/Documentation/DocSets so that Xcode will find it at
# startup. See http://developer.apple.com/tools/creatingdocsetswithdoxygen.html
# for more information.
# The default value is: NO.
# This tag requires that the tag GENERATE_HTML is set to YES.
GENERATE_DOCSET = NO
# This tag determines the name of the docset feed. A documentation feed provides
# an umbrella under which multiple documentation sets from a single provider
# (such as a company or product suite) can be grouped.
# The default value is: Doxygen generated docs.
# This tag requires that the tag GENERATE_DOCSET is set to YES.
DOCSET_FEEDNAME = "Doxygen generated docs"
# This tag specifies a string that should uniquely identify the documentation
# set bundle. This should be a reverse domain-name style string, e.g.
# com.mycompany.MyDocSet. Doxygen will append .docset to the name.
# The default value is: org.doxygen.Project.
# This tag requires that the tag GENERATE_DOCSET is set to YES.
DOCSET_BUNDLE_ID = org.doxygen.Project
# The DOCSET_PUBLISHER_ID tag specifies a string that should uniquely identify
# the documentation publisher. This should be a reverse domain-name style
# string, e.g. com.mycompany.MyDocSet.documentation.
# The default value is: org.doxygen.Publisher.
# This tag requires that the tag GENERATE_DOCSET is set to YES.
DOCSET_PUBLISHER_ID = org.doxygen.Publisher
# The DOCSET_PUBLISHER_NAME tag identifies the documentation publisher.
# The default value is: Publisher.
# This tag requires that the tag GENERATE_DOCSET is set to YES.
DOCSET_PUBLISHER_NAME = Publisher
# If the GENERATE_HTMLHELP tag is set to YES then doxygen generates three
# additional HTML index files: index.hhp, index.hhc, and index.hhk. The
# index.hhp is a project file that can be read by Microsoft's HTML Help Workshop
# (see: http://www.microsoft.com/en-us/download/details.aspx?id=21138) on
# Windows.
#
# The HTML Help Workshop contains a compiler that can convert all HTML output
# generated by doxygen into a single compiled HTML file (.chm). Compiled HTML
# files are now used as the Windows 98 help format, and will replace the old
# Windows help format (.hlp) on all Windows platforms in the future. Compressed
# HTML files also contain an index, a table of contents, and you can search for
# words in the documentation. The HTML workshop also contains a viewer for
# compressed HTML files.
# The default value is: NO.
# This tag requires that the tag GENERATE_HTML is set to YES.
GENERATE_HTMLHELP = NO
# The CHM_FILE tag can be used to specify the file name of the resulting .chm
# file. You can add a path in front of the file if the result should not be
# written to the html output directory.
# This tag requires that the tag GENERATE_HTMLHELP is set to YES.
CHM_FILE =
# The HHC_LOCATION tag can be used to specify the location (absolute path
# including file name) of the HTML help compiler (hhc.exe). If non-empty,
# doxygen will try to run the HTML help compiler on the generated index.hhp.
# The file has to be specified with full path.
# This tag requires that the tag GENERATE_HTMLHELP is set to YES.
HHC_LOCATION =
# The GENERATE_CHI flag controls if a separate .chi index file is generated
# (YES) or that it should be included in the master .chm file (NO).
# The default value is: NO.
# This tag requires that the tag GENERATE_HTMLHELP is set to YES.
GENERATE_CHI = NO
# The CHM_INDEX_ENCODING is used to encode HtmlHelp index (hhk), content (hhc)
# and project file content.
# This tag requires that the tag GENERATE_HTMLHELP is set to YES.
CHM_INDEX_ENCODING =
# The BINARY_TOC flag controls whether a binary table of contents is generated
# (YES) or a normal table of contents (NO) in the .chm file. Furthermore it
# enables the Previous and Next buttons.
# The default value is: NO.
# This tag requires that the tag GENERATE_HTMLHELP is set to YES.
BINARY_TOC = NO
# The TOC_EXPAND flag can be set to YES to add extra items for group members to
# the table of contents of the HTML help documentation and to the tree view.
# The default value is: NO.
# This tag requires that the tag GENERATE_HTMLHELP is set to YES.
TOC_EXPAND = NO
# If the GENERATE_QHP tag is set to YES and both QHP_NAMESPACE and
# QHP_VIRTUAL_FOLDER are set, an additional index file will be generated that
# can be used as input for Qt's qhelpgenerator to generate a Qt Compressed Help
# (.qch) of the generated HTML documentation.
# The default value is: NO.
# This tag requires that the tag GENERATE_HTML is set to YES.
GENERATE_QHP = NO
# If the QHG_LOCATION tag is specified, the QCH_FILE tag can be used to specify
# the file name of the resulting .qch file. The path specified is relative to
# the HTML output folder.
# This tag requires that the tag GENERATE_QHP is set to YES.
QCH_FILE =
# The QHP_NAMESPACE tag specifies the namespace to use when generating Qt Help
# Project output. For more information please see Qt Help Project / Namespace
# (see: http://qt-project.org/doc/qt-4.8/qthelpproject.html#namespace).
# The default value is: org.doxygen.Project.
# This tag requires that the tag GENERATE_QHP is set to YES.
QHP_NAMESPACE = org.doxygen.Project
# The QHP_VIRTUAL_FOLDER tag specifies the namespace to use when generating Qt
# Help Project output. For more information please see Qt Help Project / Virtual
# Folders (see: http://qt-project.org/doc/qt-4.8/qthelpproject.html#virtual-
# folders).
# The default value is: doc.
# This tag requires that the tag GENERATE_QHP is set to YES.
QHP_VIRTUAL_FOLDER = doc
# If the QHP_CUST_FILTER_NAME tag is set, it specifies the name of a custom
# filter to add. For more information please see Qt Help Project / Custom
# Filters (see: http://qt-project.org/doc/qt-4.8/qthelpproject.html#custom-
# filters).
# This tag requires that the tag GENERATE_QHP is set to YES.
QHP_CUST_FILTER_NAME =
# The QHP_CUST_FILTER_ATTRS tag specifies the list of the attributes of the
# custom filter to add. For more information please see Qt Help Project / Custom
# Filters (see: http://qt-project.org/doc/qt-4.8/qthelpproject.html#custom-
# filters).
# This tag requires that the tag GENERATE_QHP is set to YES.
QHP_CUST_FILTER_ATTRS =
# The QHP_SECT_FILTER_ATTRS tag specifies the list of the attributes this
# project's filter section matches. Qt Help Project / Filter Attributes (see:
# http://qt-project.org/doc/qt-4.8/qthelpproject.html#filter-attributes).
# This tag requires that the tag GENERATE_QHP is set to YES.
QHP_SECT_FILTER_ATTRS =
# The QHG_LOCATION tag can be used to specify the location of Qt's
# qhelpgenerator. If non-empty doxygen will try to run qhelpgenerator on the
# generated .qhp file.
# This tag requires that the tag GENERATE_QHP is set to YES.
QHG_LOCATION =
# If the GENERATE_ECLIPSEHELP tag is set to YES, additional index files will be
# generated, together with the HTML files, they form an Eclipse help plugin. To
# install this plugin and make it available under the help contents menu in
# Eclipse, the contents of the directory containing the HTML and XML files needs
# to be copied into the plugins directory of eclipse. The name of the directory
# within the plugins directory should be the same as the ECLIPSE_DOC_ID value.
# After copying Eclipse needs to be restarted before the help appears.
# The default value is: NO.
# This tag requires that the tag GENERATE_HTML is set to YES.
GENERATE_ECLIPSEHELP = NO
# A unique identifier for the Eclipse help plugin. When installing the plugin
# the directory name containing the HTML and XML files should also have this
# name. Each documentation set should have its own identifier.
# The default value is: org.doxygen.Project.
# This tag requires that the tag GENERATE_ECLIPSEHELP is set to YES.
ECLIPSE_DOC_ID = org.doxygen.Project
# If you want full control over the layout of the generated HTML pages it might
# be necessary to disable the index and replace it with your own. The
# DISABLE_INDEX tag can be used to turn on/off the condensed index (tabs) at top
# of each HTML page. A value of NO enables the index and the value YES disables
# it. Since the tabs in the index contain the same information as the navigation
# tree, you can set this option to YES if you also set GENERATE_TREEVIEW to YES.
# The default value is: NO.
# This tag requires that the tag GENERATE_HTML is set to YES.
DISABLE_INDEX = NO
# The GENERATE_TREEVIEW tag is used to specify whether a tree-like index
# structure should be generated to display hierarchical information. If the tag
# value is set to YES, a side panel will be generated containing a tree-like
# index structure (just like the one that is generated for HTML Help). For this
# to work a browser that supports JavaScript, DHTML, CSS and frames is required
# (i.e. any modern browser). Windows users are probably better off using the
# HTML help feature. Via custom style sheets (see HTML_EXTRA_STYLESHEET) one can
# further fine-tune the look of the index. As an example, the default style
# sheet generated by doxygen has an example that shows how to put an image at
# the root of the tree instead of the PROJECT_NAME. Since the tree basically has
# the same information as the tab index, you could consider setting
# DISABLE_INDEX to YES when enabling this option.
# The default value is: NO.
# This tag requires that the tag GENERATE_HTML is set to YES.
GENERATE_TREEVIEW = NO
# The ENUM_VALUES_PER_LINE tag can be used to set the number of enum values that
# doxygen will group on one line in the generated HTML documentation.
#
# Note that a value of 0 will completely suppress the enum values from appearing
# in the overview section.
# Minimum value: 0, maximum value: 20, default value: 4.
# This tag requires that the tag GENERATE_HTML is set to YES.
ENUM_VALUES_PER_LINE = 4
# If the treeview is enabled (see GENERATE_TREEVIEW) then this tag can be used
# to set the initial width (in pixels) of the frame in which the tree is shown.
# Minimum value: 0, maximum value: 1500, default value: 250.
# This tag requires that the tag GENERATE_HTML is set to YES.
TREEVIEW_WIDTH = 250
# If the EXT_LINKS_IN_WINDOW option is set to YES, doxygen will open links to
# external symbols imported via tag files in a separate window.
# The default value is: NO.
# This tag requires that the tag GENERATE_HTML is set to YES.
EXT_LINKS_IN_WINDOW = NO
# Use this tag to change the font size of LaTeX formulas included as images in
# the HTML documentation. When you change the font size after a successful
# doxygen run you need to manually remove any form_*.png images from the HTML
# output directory to force them to be regenerated.
# Minimum value: 8, maximum value: 50, default value: 10.
# This tag requires that the tag GENERATE_HTML is set to YES.
FORMULA_FONTSIZE = 10
# Use the FORMULA_TRANPARENT tag to determine whether or not the images
# generated for formulas are transparent PNGs. Transparent PNGs are not
# supported properly for IE 6.0, but are supported on all modern browsers.
#
# Note that when changing this option you need to delete any form_*.png files in
# the HTML output directory before the changes have effect.
# The default value is: YES.
# This tag requires that the tag GENERATE_HTML is set to YES.
FORMULA_TRANSPARENT = YES
# Enable the USE_MATHJAX option to render LaTeX formulas using MathJax (see
# http://www.mathjax.org) which uses client side Javascript for the rendering
# instead of using pre-rendered bitmaps. Use this if you do not have LaTeX
# installed or if you want to formulas look prettier in the HTML output. When
# enabled you may also need to install MathJax separately and configure the path
# to it using the MATHJAX_RELPATH option.
# The default value is: NO.
# This tag requires that the tag GENERATE_HTML is set to YES.
USE_MATHJAX = NO
# When MathJax is enabled you can set the default output format to be used for
# the MathJax output. See the MathJax site (see:
# http://docs.mathjax.org/en/latest/output.html) for more details.
# Possible values are: HTML-CSS (which is slower, but has the best
# compatibility), NativeMML (i.e. MathML) and SVG.
# The default value is: HTML-CSS.
# This tag requires that the tag USE_MATHJAX is set to YES.
MATHJAX_FORMAT = HTML-CSS
# When MathJax is enabled you need to specify the location relative to the HTML
# output directory using the MATHJAX_RELPATH option. The destination directory
# should contain the MathJax.js script. For instance, if the mathjax directory
# is located at the same level as the HTML output directory, then
# MATHJAX_RELPATH should be ../mathjax. The default value points to the MathJax
# Content Delivery Network so you can quickly see the result without installing
# MathJax. However, it is strongly recommended to install a local copy of
# MathJax from http://www.mathjax.org before deployment.
# The default value is: http://cdn.mathjax.org/mathjax/latest.
# This tag requires that the tag USE_MATHJAX is set to YES.
MATHJAX_RELPATH = http://cdn.mathjax.org/mathjax/latest
# The MATHJAX_EXTENSIONS tag can be used to specify one or more MathJax
# extension names that should be enabled during MathJax rendering. For example
# MATHJAX_EXTENSIONS = TeX/AMSmath TeX/AMSsymbols
# This tag requires that the tag USE_MATHJAX is set to YES.
MATHJAX_EXTENSIONS =
# The MATHJAX_CODEFILE tag can be used to specify a file with javascript pieces
# of code that will be used on startup of the MathJax code. See the MathJax site
# (see: http://docs.mathjax.org/en/latest/output.html) for more details. For an
# example see the documentation.
# This tag requires that the tag USE_MATHJAX is set to YES.
MATHJAX_CODEFILE =
# When the SEARCHENGINE tag is enabled doxygen will generate a search box for
# the HTML output. The underlying search engine uses javascript and DHTML and
# should work on any modern browser. Note that when using HTML help
# (GENERATE_HTMLHELP), Qt help (GENERATE_QHP), or docsets (GENERATE_DOCSET)
# there is already a search function so this one should typically be disabled.
# For large projects the javascript based search engine can be slow, then
# enabling SERVER_BASED_SEARCH may provide a better solution. It is possible to
# search using the keyboard; to jump to the search box use <access key> + S
# (what the <access key> is depends on the OS and browser, but it is typically
# <CTRL>, <ALT>/<option>, or both). Inside the search box use the <cursor down
# key> to jump into the search results window, the results can be navigated
# using the <cursor keys>. Press <Enter> to select an item or <escape> to cancel
# the search. The filter options can be selected when the cursor is inside the
# search box by pressing <Shift>+<cursor down>. Also here use the <cursor keys>
# to select a filter and <Enter> or <escape> to activate or cancel the filter
# option.
# The default value is: YES.
# This tag requires that the tag GENERATE_HTML is set to YES.
SEARCHENGINE = YES
# When the SERVER_BASED_SEARCH tag is enabled the search engine will be
# implemented using a web server instead of a web client using Javascript. There
# are two flavors of web server based searching depending on the EXTERNAL_SEARCH
# setting. When disabled, doxygen will generate a PHP script for searching and
# an index file used by the script. When EXTERNAL_SEARCH is enabled the indexing
# and searching needs to be provided by external tools. See the section
# "External Indexing and Searching" for details.
# The default value is: NO.
# This tag requires that the tag SEARCHENGINE is set to YES.
SERVER_BASED_SEARCH = NO
# When EXTERNAL_SEARCH tag is enabled doxygen will no longer generate the PHP
# script for searching. Instead the search results are written to an XML file
# which needs to be processed by an external indexer. Doxygen will invoke an
# external search engine pointed to by the SEARCHENGINE_URL option to obtain the
# search results.
#
# Doxygen ships with an example indexer (doxyindexer) and search engine
# (doxysearch.cgi) which are based on the open source search engine library
# Xapian (see: http://xapian.org/).
#
# See the section "External Indexing and Searching" for details.
# The default value is: NO.
# This tag requires that the tag SEARCHENGINE is set to YES.
EXTERNAL_SEARCH = NO
# The SEARCHENGINE_URL should point to a search engine hosted by a web server
# which will return the search results when EXTERNAL_SEARCH is enabled.
#
# Doxygen ships with an example indexer (doxyindexer) and search engine
# (doxysearch.cgi) which are based on the open source search engine library
# Xapian (see: http://xapian.org/). See the section "External Indexing and
# Searching" for details.
# This tag requires that the tag SEARCHENGINE is set to YES.
SEARCHENGINE_URL =
# When SERVER_BASED_SEARCH and EXTERNAL_SEARCH are both enabled the unindexed
# search data is written to a file for indexing by an external tool. With the
# SEARCHDATA_FILE tag the name of this file can be specified.
# The default file is: searchdata.xml.
# This tag requires that the tag SEARCHENGINE is set to YES.
SEARCHDATA_FILE = searchdata.xml
# When SERVER_BASED_SEARCH and EXTERNAL_SEARCH are both enabled the
# EXTERNAL_SEARCH_ID tag can be used as an identifier for the project. This is
# useful in combination with EXTRA_SEARCH_MAPPINGS to search through multiple
# projects and redirect the results back to the right project.
# This tag requires that the tag SEARCHENGINE is set to YES.
EXTERNAL_SEARCH_ID =
# The EXTRA_SEARCH_MAPPINGS tag can be used to enable searching through doxygen
# projects other than the one defined by this configuration file, but that are
# all added to the same external search index. Each project needs to have a
# unique id set via EXTERNAL_SEARCH_ID. The search mapping then maps the id of
# to a relative location where the documentation can be found. The format is:
# EXTRA_SEARCH_MAPPINGS = tagname1=loc1 tagname2=loc2 ...
# This tag requires that the tag SEARCHENGINE is set to YES.
EXTRA_SEARCH_MAPPINGS =
#---------------------------------------------------------------------------
# Configuration options related to the LaTeX output
#---------------------------------------------------------------------------
# If the GENERATE_LATEX tag is set to YES, doxygen will generate LaTeX output.
# The default value is: YES.
GENERATE_LATEX = NO
# The LATEX_OUTPUT tag is used to specify where the LaTeX docs will be put. If a
# relative path is entered the value of OUTPUT_DIRECTORY will be put in front of
# it.
# The default directory is: latex.
# This tag requires that the tag GENERATE_LATEX is set to YES.
LATEX_OUTPUT = latex
# The LATEX_CMD_NAME tag can be used to specify the LaTeX command name to be
# invoked.
#
# Note that when enabling USE_PDFLATEX this option is only used for generating
# bitmaps for formulas in the HTML output, but not in the Makefile that is
# written to the output directory.
# The default file is: latex.
# This tag requires that the tag GENERATE_LATEX is set to YES.
LATEX_CMD_NAME = latex
# The MAKEINDEX_CMD_NAME tag can be used to specify the command name to generate
# index for LaTeX.
# The default file is: makeindex.
# This tag requires that the tag GENERATE_LATEX is set to YES.
MAKEINDEX_CMD_NAME = makeindex
# If the COMPACT_LATEX tag is set to YES, doxygen generates more compact LaTeX
# documents. This may be useful for small projects and may help to save some
# trees in general.
# The default value is: NO.
# This tag requires that the tag GENERATE_LATEX is set to YES.
COMPACT_LATEX = NO
# The PAPER_TYPE tag can be used to set the paper type that is used by the
# printer.
# Possible values are: a4 (210 x 297 mm), letter (8.5 x 11 inches), legal (8.5 x
# 14 inches) and executive (7.25 x 10.5 inches).
# The default value is: a4.
# This tag requires that the tag GENERATE_LATEX is set to YES.
PAPER_TYPE = a4
# The EXTRA_PACKAGES tag can be used to specify one or more LaTeX package names
# that should be included in the LaTeX output. The package can be specified just
# by its name or with the correct syntax as to be used with the LaTeX
# \usepackage command. To get the times font for instance you can specify :
# EXTRA_PACKAGES=times or EXTRA_PACKAGES={times}
# To use the option intlimits with the amsmath package you can specify:
# EXTRA_PACKAGES=[intlimits]{amsmath}
# If left blank no extra packages will be included.
# This tag requires that the tag GENERATE_LATEX is set to YES.
EXTRA_PACKAGES = amsmath amsfonts
# The LATEX_HEADER tag can be used to specify a personal LaTeX header for the
# generated LaTeX document. The header should contain everything until the first
# chapter. If it is left blank doxygen will generate a standard header. See
# section "Doxygen usage" for information on how to let doxygen write the
# default header to a separate file.
#
# Note: Only use a user-defined header if you know what you are doing! The
# following commands have a special meaning inside the header: $title,
# $datetime, $date, $doxygenversion, $projectname, $projectnumber,
# $projectbrief, $projectlogo. Doxygen will replace $title with the empty
# string, for the replacement values of the other commands the user is referred
# to HTML_HEADER.
# This tag requires that the tag GENERATE_LATEX is set to YES.
LATEX_HEADER =
# The LATEX_FOOTER tag can be used to specify a personal LaTeX footer for the
# generated LaTeX document. The footer should contain everything after the last
# chapter. If it is left blank doxygen will generate a standard footer. See
# LATEX_HEADER for more information on how to generate a default footer and what
# special commands can be used inside the footer.
#
# Note: Only use a user-defined footer if you know what you are doing!
# This tag requires that the tag GENERATE_LATEX is set to YES.
LATEX_FOOTER =
# The LATEX_EXTRA_STYLESHEET tag can be used to specify additional user-defined
# LaTeX style sheets that are included after the standard style sheets created
# by doxygen. Using this option one can overrule certain style aspects. Doxygen
# will copy the style sheet files to the output directory.
# Note: The order of the extra style sheet files is of importance (e.g. the last
# style sheet in the list overrules the setting of the previous ones in the
# list).
# This tag requires that the tag GENERATE_LATEX is set to YES.
LATEX_EXTRA_STYLESHEET =
# The LATEX_EXTRA_FILES tag can be used to specify one or more extra images or
# other source files which should be copied to the LATEX_OUTPUT output
# directory. Note that the files will be copied as-is; there are no commands or
# markers available.
# This tag requires that the tag GENERATE_LATEX is set to YES.
LATEX_EXTRA_FILES =
# If the PDF_HYPERLINKS tag is set to YES, the LaTeX that is generated is
# prepared for conversion to PDF (using ps2pdf or pdflatex). The PDF file will
# contain links (just like the HTML output) instead of page references. This
# makes the output suitable for online browsing using a PDF viewer.
# The default value is: YES.
# This tag requires that the tag GENERATE_LATEX is set to YES.
PDF_HYPERLINKS = YES
# If the USE_PDFLATEX tag is set to YES, doxygen will use pdflatex to generate
# the PDF file directly from the LaTeX files. Set this option to YES, to get a
# higher quality PDF documentation.
# The default value is: YES.
# This tag requires that the tag GENERATE_LATEX is set to YES.
USE_PDFLATEX = NO
# If the LATEX_BATCHMODE tag is set to YES, doxygen will add the \batchmode
# command to the generated LaTeX files. This will instruct LaTeX to keep running
# if errors occur, instead of asking the user for help. This option is also used
# when generating formulas in HTML.
# The default value is: NO.
# This tag requires that the tag GENERATE_LATEX is set to YES.
LATEX_BATCHMODE = YES
# If the LATEX_HIDE_INDICES tag is set to YES then doxygen will not include the
# index chapters (such as File Index, Compound Index, etc.) in the output.
# The default value is: NO.
# This tag requires that the tag GENERATE_LATEX is set to YES.
LATEX_HIDE_INDICES = NO
# If the LATEX_SOURCE_CODE tag is set to YES then doxygen will include source
# code with syntax highlighting in the LaTeX output.
#
# Note that which sources are shown also depends on other settings such as
# SOURCE_BROWSER.
# The default value is: NO.
# This tag requires that the tag GENERATE_LATEX is set to YES.
LATEX_SOURCE_CODE = NO
# The LATEX_BIB_STYLE tag can be used to specify the style to use for the
# bibliography, e.g. plainnat, or ieeetr. See
# http://en.wikipedia.org/wiki/BibTeX and \cite for more info.
# The default value is: plain.
# This tag requires that the tag GENERATE_LATEX is set to YES.
LATEX_BIB_STYLE = plain
#---------------------------------------------------------------------------
# Configuration options related to the RTF output
#---------------------------------------------------------------------------
# If the GENERATE_RTF tag is set to YES, doxygen will generate RTF output. The
# RTF output is optimized for Word 97 and may not look too pretty with other RTF
# readers/editors.
# The default value is: NO.
GENERATE_RTF = NO
# The RTF_OUTPUT tag is used to specify where the RTF docs will be put. If a
# relative path is entered the value of OUTPUT_DIRECTORY will be put in front of
# it.
# The default directory is: rtf.
# This tag requires that the tag GENERATE_RTF is set to YES.
RTF_OUTPUT = rtf
# If the COMPACT_RTF tag is set to YES, doxygen generates more compact RTF
# documents. This may be useful for small projects and may help to save some
# trees in general.
# The default value is: NO.
# This tag requires that the tag GENERATE_RTF is set to YES.
COMPACT_RTF = NO
# If the RTF_HYPERLINKS tag is set to YES, the RTF that is generated will
# contain hyperlink fields. The RTF file will contain links (just like the HTML
# output) instead of page references. This makes the output suitable for online
# browsing using Word or some other Word compatible readers that support those
# fields.
#
# Note: WordPad (write) and others do not support links.
# The default value is: NO.
# This tag requires that the tag GENERATE_RTF is set to YES.
RTF_HYPERLINKS = NO
# Load stylesheet definitions from file. Syntax is similar to doxygen's config
# file, i.e. a series of assignments. You only have to provide replacements,
# missing definitions are set to their default value.
#
# See also section "Doxygen usage" for information on how to generate the
# default style sheet that doxygen normally uses.
# This tag requires that the tag GENERATE_RTF is set to YES.
RTF_STYLESHEET_FILE =
# Set optional variables used in the generation of an RTF document. Syntax is
# similar to doxygen's config file. A template extensions file can be generated
# using doxygen -e rtf extensionFile.
# This tag requires that the tag GENERATE_RTF is set to YES.
RTF_EXTENSIONS_FILE =
# If the RTF_SOURCE_CODE tag is set to YES then doxygen will include source code
# with syntax highlighting in the RTF output.
#
# Note that which sources are shown also depends on other settings such as
# SOURCE_BROWSER.
# The default value is: NO.
# This tag requires that the tag GENERATE_RTF is set to YES.
RTF_SOURCE_CODE = NO
#---------------------------------------------------------------------------
# Configuration options related to the man page output
#---------------------------------------------------------------------------
# If the GENERATE_MAN tag is set to YES, doxygen will generate man pages for
# classes and files.
# The default value is: NO.
GENERATE_MAN = NO
# The MAN_OUTPUT tag is used to specify where the man pages will be put. If a
# relative path is entered the value of OUTPUT_DIRECTORY will be put in front of
# it. A directory man3 will be created inside the directory specified by
# MAN_OUTPUT.
# The default directory is: man.
# This tag requires that the tag GENERATE_MAN is set to YES.
MAN_OUTPUT = man
# The MAN_EXTENSION tag determines the extension that is added to the generated
# man pages. In case the manual section does not start with a number, the number
# 3 is prepended. The dot (.) at the beginning of the MAN_EXTENSION tag is
# optional.
# The default value is: .3.
# This tag requires that the tag GENERATE_MAN is set to YES.
MAN_EXTENSION = .3
# The MAN_SUBDIR tag determines the name of the directory created within
# MAN_OUTPUT in which the man pages are placed. If defaults to man followed by
# MAN_EXTENSION with the initial . removed.
# This tag requires that the tag GENERATE_MAN is set to YES.
MAN_SUBDIR =
# If the MAN_LINKS tag is set to YES and doxygen generates man output, then it
# will generate one additional man file for each entity documented in the real
# man page(s). These additional files only source the real man page, but without
# them the man command would be unable to find the correct page.
# The default value is: NO.
# This tag requires that the tag GENERATE_MAN is set to YES.
MAN_LINKS = NO
#---------------------------------------------------------------------------
# Configuration options related to the XML output
#---------------------------------------------------------------------------
# If the GENERATE_XML tag is set to YES, doxygen will generate an XML file that
# captures the structure of the code including all documentation.
# The default value is: NO.
GENERATE_XML = NO
# The XML_OUTPUT tag is used to specify where the XML pages will be put. If a
# relative path is entered the value of OUTPUT_DIRECTORY will be put in front of
# it.
# The default directory is: xml.
# This tag requires that the tag GENERATE_XML is set to YES.
XML_OUTPUT = xml
# If the XML_PROGRAMLISTING tag is set to YES, doxygen will dump the program
# listings (including syntax highlighting and cross-referencing information) to
# the XML output. Note that enabling this will significantly increase the size
# of the XML output.
# The default value is: YES.
# This tag requires that the tag GENERATE_XML is set to YES.
XML_PROGRAMLISTING = YES
#---------------------------------------------------------------------------
# Configuration options related to the DOCBOOK output
#---------------------------------------------------------------------------
# If the GENERATE_DOCBOOK tag is set to YES, doxygen will generate Docbook files
# that can be used to generate PDF.
# The default value is: NO.
GENERATE_DOCBOOK = NO
# The DOCBOOK_OUTPUT tag is used to specify where the Docbook pages will be put.
# If a relative path is entered the value of OUTPUT_DIRECTORY will be put in
# front of it.
# The default directory is: docbook.
# This tag requires that the tag GENERATE_DOCBOOK is set to YES.
DOCBOOK_OUTPUT = docbook
# If the DOCBOOK_PROGRAMLISTING tag is set to YES, doxygen will include the
# program listings (including syntax highlighting and cross-referencing
# information) to the DOCBOOK output. Note that enabling this will significantly
# increase the size of the DOCBOOK output.
# The default value is: NO.
# This tag requires that the tag GENERATE_DOCBOOK is set to YES.
DOCBOOK_PROGRAMLISTING = NO
#---------------------------------------------------------------------------
# Configuration options for the AutoGen Definitions output
#---------------------------------------------------------------------------
# If the GENERATE_AUTOGEN_DEF tag is set to YES, doxygen will generate an
# AutoGen Definitions (see http://autogen.sf.net) file that captures the
# structure of the code including all documentation. Note that this feature is
# still experimental and incomplete at the moment.
# The default value is: NO.
GENERATE_AUTOGEN_DEF = NO
#---------------------------------------------------------------------------
# Configuration options related to the Perl module output
#---------------------------------------------------------------------------
# If the GENERATE_PERLMOD tag is set to YES, doxygen will generate a Perl module
# file that captures the structure of the code including all documentation.
#
# Note that this feature is still experimental and incomplete at the moment.
# The default value is: NO.
GENERATE_PERLMOD = NO
# If the PERLMOD_LATEX tag is set to YES, doxygen will generate the necessary
# Makefile rules, Perl scripts and LaTeX code to be able to generate PDF and DVI
# output from the Perl module output.
# The default value is: NO.
# This tag requires that the tag GENERATE_PERLMOD is set to YES.
PERLMOD_LATEX = NO
# If the PERLMOD_PRETTY tag is set to YES, the Perl module output will be nicely
# formatted so it can be parsed by a human reader. This is useful if you want to
# understand what is going on. On the other hand, if this tag is set to NO, the
# size of the Perl module output will be much smaller and Perl will parse it
# just the same.
# The default value is: YES.
# This tag requires that the tag GENERATE_PERLMOD is set to YES.
PERLMOD_PRETTY = YES
# The names of the make variables in the generated doxyrules.make file are
# prefixed with the string contained in PERLMOD_MAKEVAR_PREFIX. This is useful
# so different doxyrules.make files included by the same Makefile don't
# overwrite each other's variables.
# This tag requires that the tag GENERATE_PERLMOD is set to YES.
PERLMOD_MAKEVAR_PREFIX =
#---------------------------------------------------------------------------
# Configuration options related to the preprocessor
#---------------------------------------------------------------------------
# If the ENABLE_PREPROCESSING tag is set to YES, doxygen will evaluate all
# C-preprocessor directives found in the sources and include files.
# The default value is: YES.
ENABLE_PREPROCESSING = YES
# If the MACRO_EXPANSION tag is set to YES, doxygen will expand all macro names
# in the source code. If set to NO, only conditional compilation will be
# performed. Macro expansion can be done in a controlled way by setting
# EXPAND_ONLY_PREDEF to YES.
# The default value is: NO.
# This tag requires that the tag ENABLE_PREPROCESSING is set to YES.
MACRO_EXPANSION = NO
# If the EXPAND_ONLY_PREDEF and MACRO_EXPANSION tags are both set to YES then
# the macro expansion is limited to the macros specified with the PREDEFINED and
# EXPAND_AS_DEFINED tags.
# The default value is: NO.
# This tag requires that the tag ENABLE_PREPROCESSING is set to YES.
EXPAND_ONLY_PREDEF = NO
# If the SEARCH_INCLUDES tag is set to YES, the include files in the
# INCLUDE_PATH will be searched if a #include is found.
# The default value is: YES.
# This tag requires that the tag ENABLE_PREPROCESSING is set to YES.
SEARCH_INCLUDES = YES
# The INCLUDE_PATH tag can be used to specify one or more directories that
# contain include files that are not input files but should be processed by the
# preprocessor.
# This tag requires that the tag SEARCH_INCLUDES is set to YES.
INCLUDE_PATH =
# You can use the INCLUDE_FILE_PATTERNS tag to specify one or more wildcard
# patterns (like *.h and *.hpp) to filter out the header-files in the
# directories. If left blank, the patterns specified with FILE_PATTERNS will be
# used.
# This tag requires that the tag ENABLE_PREPROCESSING is set to YES.
INCLUDE_FILE_PATTERNS =
# The PREDEFINED tag can be used to specify one or more macro names that are
# defined before the preprocessor is started (similar to the -D option of e.g.
# gcc). The argument of the tag is a list of macros of the form: name or
# name=definition (no spaces). If the definition and the "=" are omitted, "=1"
# is assumed. To prevent a macro definition from being undefined via #undef or
# recursively expanded use the := operator instead of the = operator.
# This tag requires that the tag ENABLE_PREPROCESSING is set to YES.
PREDEFINED = DOXYGEN_SHOULD_SKIP_THIS
# If the MACRO_EXPANSION and EXPAND_ONLY_PREDEF tags are set to YES then this
# tag can be used to specify a list of macro names that should be expanded. The
# macro definition that is found in the sources will be used. Use the PREDEFINED
# tag if you want to use a different macro definition that overrules the
# definition found in the source code.
# This tag requires that the tag ENABLE_PREPROCESSING is set to YES.
EXPAND_AS_DEFINED =
# If the SKIP_FUNCTION_MACROS tag is set to YES then doxygen's preprocessor will
# remove all references to function-like macros that are alone on a line, have
# an all uppercase name, and do not end with a semicolon. Such function macros
# are typically used for boiler-plate code, and will confuse the parser if not
# removed.
# The default value is: YES.
# This tag requires that the tag ENABLE_PREPROCESSING is set to YES.
SKIP_FUNCTION_MACROS = YES
#---------------------------------------------------------------------------
# Configuration options related to external references
#---------------------------------------------------------------------------
# The TAGFILES tag can be used to specify one or more tag files. For each tag
# file the location of the external documentation should be added. The format of
# a tag file without this location is as follows:
# TAGFILES = file1 file2 ...
# Adding location for the tag files is done as follows:
# TAGFILES = file1=loc1 "file2 = loc2" ...
# where loc1 and loc2 can be relative or absolute paths or URLs. See the
# section "Linking to external documentation" for more information about the use
# of tag files.
# Note: Each tag file must have a unique name (where the name does NOT include
# the path). If a tag file is not located in the directory in which doxygen is
# run, you must also specify the path to the tagfile here.
#TAGFILES = deal.tag
TAGFILES = deal.tag=http://www.dealii.org/developer/doxygen/deal.II
# When a file name is specified after GENERATE_TAGFILE, doxygen will create a
# tag file that is based on the input files it reads. See section "Linking to
# external documentation" for more information about the usage of tag files.
#GENERATE_TAGFILE = tagfile
# If the ALLEXTERNALS tag is set to YES, all external class will be listed in
# the class index. If set to NO, only the inherited external classes will be
# listed.
# The default value is: NO.
ALLEXTERNALS = NO
# If the EXTERNAL_GROUPS tag is set to YES, all external groups will be listed
# in the modules index. If set to NO, only the current project's groups will be
# listed.
# The default value is: YES.
EXTERNAL_GROUPS = NO
# If the EXTERNAL_PAGES tag is set to YES, all external pages will be listed in
# the related pages index. If set to NO, only the current project's pages will
# be listed.
# The default value is: YES.
EXTERNAL_PAGES = NO
# The PERL_PATH should be the absolute path and name of the perl script
# interpreter (i.e. the result of 'which perl').
# The default file (with absolute path) is: /usr/bin/perl.
PERL_PATH = /usr/bin/perl
#---------------------------------------------------------------------------
# Configuration options related to the dot tool
#---------------------------------------------------------------------------
# If the CLASS_DIAGRAMS tag is set to YES, doxygen will generate a class diagram
# (in HTML and LaTeX) for classes with base or super classes. Setting the tag to
# NO turns the diagrams off. Note that this option also works with HAVE_DOT
# disabled, but it is recommended to install and use dot, since it yields more
# powerful graphs.
# The default value is: YES.
CLASS_DIAGRAMS = YES
# You can define message sequence charts within doxygen comments using the \msc
# command. Doxygen will then run the mscgen tool (see:
# http://www.mcternan.me.uk/mscgen/)) to produce the chart and insert it in the
# documentation. The MSCGEN_PATH tag allows you to specify the directory where
# the mscgen tool resides. If left empty the tool is assumed to be found in the
# default search path.
MSCGEN_PATH =
# You can include diagrams made with dia in doxygen documentation. Doxygen will
# then run dia to produce the diagram and insert it in the documentation. The
# DIA_PATH tag allows you to specify the directory where the dia binary resides.
# If left empty dia is assumed to be found in the default search path.
DIA_PATH =
# If set to YES the inheritance and collaboration graphs will hide inheritance
# and usage relations if the target is undocumented or is not a class.
# The default value is: YES.
HIDE_UNDOC_RELATIONS = YES
# If you set the HAVE_DOT tag to YES then doxygen will assume the dot tool is
# available from the path. This tool is part of Graphviz (see:
# http://www.graphviz.org/), a graph visualization toolkit from AT&T and Lucent
# Bell Labs. The other options in this section have no effect if this option is
# set to NO
# The default value is: NO.
HAVE_DOT = NO
# The DOT_NUM_THREADS specifies the number of dot invocations doxygen is allowed
# to run in parallel. When set to 0 doxygen will base this on the number of
# processors available in the system. You can set it explicitly to a value
# larger than 0 to get control over the balance between CPU load and processing
# speed.
# Minimum value: 0, maximum value: 32, default value: 0.
# This tag requires that the tag HAVE_DOT is set to YES.
DOT_NUM_THREADS = 0
# When you want a differently looking font in the dot files that doxygen
# generates you can specify the font name using DOT_FONTNAME. You need to make
# sure dot is able to find the font, which can be done by putting it in a
# standard location or by setting the DOTFONTPATH environment variable or by
# setting DOT_FONTPATH to the directory containing the font.
# The default value is: Helvetica.
# This tag requires that the tag HAVE_DOT is set to YES.
DOT_FONTNAME = Helvetica
# The DOT_FONTSIZE tag can be used to set the size (in points) of the font of
# dot graphs.
# Minimum value: 4, maximum value: 24, default value: 10.
# This tag requires that the tag HAVE_DOT is set to YES.
DOT_FONTSIZE = 10
# By default doxygen will tell dot to use the default font as specified with
# DOT_FONTNAME. If you specify a different font using DOT_FONTNAME you can set
# the path where dot can find it using this tag.
# This tag requires that the tag HAVE_DOT is set to YES.
DOT_FONTPATH =
# If the CLASS_GRAPH tag is set to YES then doxygen will generate a graph for
# each documented class showing the direct and indirect inheritance relations.
# Setting this tag to YES will force the CLASS_DIAGRAMS tag to NO.
# The default value is: YES.
# This tag requires that the tag HAVE_DOT is set to YES.
CLASS_GRAPH = YES
# If the COLLABORATION_GRAPH tag is set to YES then doxygen will generate a
# graph for each documented class showing the direct and indirect implementation
# dependencies (inheritance, containment, and class references variables) of the
# class with other documented classes.
# The default value is: YES.
# This tag requires that the tag HAVE_DOT is set to YES.
COLLABORATION_GRAPH = YES
# If the GROUP_GRAPHS tag is set to YES then doxygen will generate a graph for
# groups, showing the direct groups dependencies.
# The default value is: YES.
# This tag requires that the tag HAVE_DOT is set to YES.
GROUP_GRAPHS = YES
# If the UML_LOOK tag is set to YES, doxygen will generate inheritance and
# collaboration diagrams in a style similar to the OMG's Unified Modeling
# Language.
# The default value is: NO.
# This tag requires that the tag HAVE_DOT is set to YES.
UML_LOOK = NO
# If the UML_LOOK tag is enabled, the fields and methods are shown inside the
# class node. If there are many fields or methods and many nodes the graph may
# become too big to be useful. The UML_LIMIT_NUM_FIELDS threshold limits the
# number of items for each type to make the size more manageable. Set this to 0
# for no limit. Note that the threshold may be exceeded by 50% before the limit
# is enforced. So when you set the threshold to 10, up to 15 fields may appear,
# but if the number exceeds 15, the total amount of fields shown is limited to
# 10.
# Minimum value: 0, maximum value: 100, default value: 10.
# This tag requires that the tag HAVE_DOT is set to YES.
UML_LIMIT_NUM_FIELDS = 10
# If the TEMPLATE_RELATIONS tag is set to YES then the inheritance and
# collaboration graphs will show the relations between templates and their
# instances.
# The default value is: NO.
# This tag requires that the tag HAVE_DOT is set to YES.
TEMPLATE_RELATIONS = NO
# If the INCLUDE_GRAPH, ENABLE_PREPROCESSING and SEARCH_INCLUDES tags are set to
# YES then doxygen will generate a graph for each documented file showing the
# direct and indirect include dependencies of the file with other documented
# files.
# The default value is: YES.
# This tag requires that the tag HAVE_DOT is set to YES.
INCLUDE_GRAPH = YES
# If the INCLUDED_BY_GRAPH, ENABLE_PREPROCESSING and SEARCH_INCLUDES tags are
# set to YES then doxygen will generate a graph for each documented file showing
# the direct and indirect include dependencies of the file with other documented
# files.
# The default value is: YES.
# This tag requires that the tag HAVE_DOT is set to YES.
INCLUDED_BY_GRAPH = YES
# If the CALL_GRAPH tag is set to YES then doxygen will generate a call
# dependency graph for every global function or class method.
#
# Note that enabling this option will significantly increase the time of a run.
# So in most cases it will be better to enable call graphs for selected
# functions only using the \callgraph command. Disabling a call graph can be
# accomplished by means of the command \hidecallgraph.
# The default value is: NO.
# This tag requires that the tag HAVE_DOT is set to YES.
CALL_GRAPH = NO
# If the CALLER_GRAPH tag is set to YES then doxygen will generate a caller
# dependency graph for every global function or class method.
#
# Note that enabling this option will significantly increase the time of a run.
# So in most cases it will be better to enable caller graphs for selected
# functions only using the \callergraph command. Disabling a caller graph can be
# accomplished by means of the command \hidecallergraph.
# The default value is: NO.
# This tag requires that the tag HAVE_DOT is set to YES.
CALLER_GRAPH = NO
# If the GRAPHICAL_HIERARCHY tag is set to YES then doxygen will graphical
# hierarchy of all classes instead of a textual one.
# The default value is: YES.
# This tag requires that the tag HAVE_DOT is set to YES.
GRAPHICAL_HIERARCHY = YES
# If the DIRECTORY_GRAPH tag is set to YES then doxygen will show the
# dependencies a directory has on other directories in a graphical way. The
# dependency relations are determined by the #include relations between the
# files in the directories.
# The default value is: YES.
# This tag requires that the tag HAVE_DOT is set to YES.
DIRECTORY_GRAPH = YES
# The DOT_IMAGE_FORMAT tag can be used to set the image format of the images
# generated by dot. For an explanation of the image formats see the section
# output formats in the documentation of the dot tool (Graphviz (see:
# http://www.graphviz.org/)).
# Note: If you choose svg you need to set HTML_FILE_EXTENSION to xhtml in order
# to make the SVG files visible in IE 9+ (other browsers do not have this
# requirement).
# Possible values are: png, jpg, gif, svg, png:gd, png:gd:gd, png:cairo,
# png:cairo:gd, png:cairo:cairo, png:cairo:gdiplus, png:gdiplus and
# png:gdiplus:gdiplus.
# The default value is: png.
# This tag requires that the tag HAVE_DOT is set to YES.
DOT_IMAGE_FORMAT = png
# If DOT_IMAGE_FORMAT is set to svg, then this option can be set to YES to
# enable generation of interactive SVG images that allow zooming and panning.
#
# Note that this requires a modern browser other than Internet Explorer. Tested
# and working are Firefox, Chrome, Safari, and Opera.
# Note: For IE 9+ you need to set HTML_FILE_EXTENSION to xhtml in order to make
# the SVG files visible. Older versions of IE do not have SVG support.
# The default value is: NO.
# This tag requires that the tag HAVE_DOT is set to YES.
INTERACTIVE_SVG = NO
# The DOT_PATH tag can be used to specify the path where the dot tool can be
# found. If left blank, it is assumed the dot tool can be found in the path.
# This tag requires that the tag HAVE_DOT is set to YES.
DOT_PATH =
# The DOTFILE_DIRS tag can be used to specify one or more directories that
# contain dot files that are included in the documentation (see the \dotfile
# command).
# This tag requires that the tag HAVE_DOT is set to YES.
DOTFILE_DIRS =
# The MSCFILE_DIRS tag can be used to specify one or more directories that
# contain msc files that are included in the documentation (see the \mscfile
# command).
MSCFILE_DIRS =
# The DIAFILE_DIRS tag can be used to specify one or more directories that
# contain dia files that are included in the documentation (see the \diafile
# command).
DIAFILE_DIRS =
# When using plantuml, the PLANTUML_JAR_PATH tag should be used to specify the
# path where java can find the plantuml.jar file. If left blank, it is assumed
# PlantUML is not used or called during a preprocessing step. Doxygen will
# generate a warning when it encounters a \startuml command in this case and
# will not generate output for the diagram.
PLANTUML_JAR_PATH =
# When using plantuml, the specified paths are searched for files specified by
# the !include statement in a plantuml block.
PLANTUML_INCLUDE_PATH =
# The DOT_GRAPH_MAX_NODES tag can be used to set the maximum number of nodes
# that will be shown in the graph. If the number of nodes in a graph becomes
# larger than this value, doxygen will truncate the graph, which is visualized
# by representing a node as a red box. Note that doxygen if the number of direct
# children of the root node in a graph is already larger than
# DOT_GRAPH_MAX_NODES then the graph will not be shown at all. Also note that
# the size of a graph can be further restricted by MAX_DOT_GRAPH_DEPTH.
# Minimum value: 0, maximum value: 10000, default value: 50.
# This tag requires that the tag HAVE_DOT is set to YES.
DOT_GRAPH_MAX_NODES = 50
# The MAX_DOT_GRAPH_DEPTH tag can be used to set the maximum depth of the graphs
# generated by dot. A depth value of 3 means that only nodes reachable from the
# root by following a path via at most 3 edges will be shown. Nodes that lay
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================================================
FILE: LICENSE
================================================
This directory contains the DFT-FE code developed and maintained by
the Computational Materials Physics Group, Department of Mechanical
Engineering, University of Michigan Ann Arbor [http://www-personal.umich.edu/~vikramg/]
and the MATRIX lab, Department of Computational and Data Sciences,
Indian Institute of Science, Bangalore [https://sites.google.com/view/matrix-lab].
Copyright (c) 2017-2025 The Regents of the University of Michigan and DFT-FE authors.
DFT-FE authors term refers to the people listed in the file AUTHORS at the top
level of the DFT-FE distribution.
This code is a free software; you can use it, redistribute it,
and/or modify it under the terms of the GNU Lesser General Public
License as published by the Free Software Foundation; either version
2.1 of the License, or (at your option) any later version.
The full text of the GNU Lesser General Public version 2.1 is quoted
below.
----------------------------------------------------------------------
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================================================
FILE: README.md
================================================
DFT-FE : Density Functional Theory With Finite-Elements
=======================================================
About
-----
DFT-FE is a C++ code for materials modeling from first principles using Kohn-Sham density functional theory. The origins of DFT-FE were in the [Computational Materials Physics Group](http://www-personal.umich.edu/~vikramg) at the University of Michigan, Ann Arbor, with Vikram Gavini, Professor of Mechanical Engineering and Materials Science & Engineering, as the principal investigator broadly overseeing the effort. The current development efforts span across the [Computational Materials Physics Group](http://www-personal.umich.edu/~vikramg) (Prof. Vikram Gavini, Dr. Sambit Das) at the University of Michigan and the [MATRIX lab](http://cds.iisc.ac.in/faculty/phanim/) (Prof. Phani Motamarri) at the Indian Institute of Science.
DFT-FE is based on an adaptive finite-element discretization that handles pseudopotential and all-electron calculations in the same framework, and incorporates scalable and efficient solvers for the solution of the Kohn-Sham equations. Importantly, DFT-FE can handle periodic, semi-periodic and non-periodic boundary conditions and general geometries. DFT-FE can be run on massively parallel many-core CPU and hybrid CPU-GPU architectures (tested up to ~200,000 cores on many-core CPUs and ~40,000 GPUs on hybrid CPU-GPU architectures). DFT-FE is capable of fast and accurate large-scale pseudopotential DFT calculations, reaching 600,000 electrons.
Installation instructions
-------------------------
DFT-FE code builds on top of the deal.II library for everything that has to do with finite elements, geometries, meshes, etc., and, through deal.II on p4est for parallel adaptive mesh handling.
The steps to install the necessary dependencies and DFT-FE itself are described in the *Installation* section of the DFT-FE manual (download the development version manual [here](https://github.com/dftfeDevelopers/dftfe/blob/manual/manual-develop.pdf)).
We have created several shell based installation scripts for the development version of DFT-FE (`publicGithubDevelop` branch) on various machines:
- [OLCF Frontier](https://github.com/dftfeDevelopers/install_DFTFE/tree/frontierDevelop)
- [NERSC Perlmutter](https://github.com/dftfeDevelopers/install_DFTFE/tree/perlmutterDevelop)
- [ALCF Polaris](https://github.com/dftfeDevelopers/install_DFTFE/tree/polarisScript)
- [UMICH Greatlakes](https://github.com/dftfeDevelopers/install_DFTFE/tree/greatlakesDevelop)
Running DFT-FE
--------------
Instructions on how to run DFT-FE including demo examples can also be found in the *Running DFT-FE* section of the manual (download the development version manual [here](https://github.com/dftfeDevelopers/dftfe/blob/manual/manual-develop.pdf)). Beyond the demo examples in the manual, we also refer to our [benchmarks repository](https://github.com/dftfeDevelopers/dftfe-benchmarks/tree/master) which contains several accuracy benchmarks demonstrating the various capabilites of DFT-FE such as different boundary conditions, XC functionals (GGA, MGGA, DFT+U), calculations on magnetic materials, structural relaxation and Nudged Elastic Band calculations. Further, several post-processing capabilites such as band-structure and density of states are demonstrated. The same repository also includes performance benchmarks on a range of system sizes.
Contributing to DFT-FE
----------------------
Learn more about contributing to DFT-FE's development [here](https://github.com/dftfeDevelopers/dftfe/wiki/Contributing).
More information
----------------
- See the official [website](https://sites.google.com/umich.edu/dftfe) for information on code capabilities, appropriate referencing of the code, acknowledgements, and news related to DFT-FE.
- See Doxygen generated [documentation](https://dftfedevelopers.github.io/dftfe/).
- For questions about DFT-FE, installation, bugs, etc., use the [DFT-FE discussion forum](https://groups.google.com/forum/#!forum/dftfe-user-group).
- For latest news, updates, and release announcements about DFT-FE please send an email to dft-fe.admin@umich.edu, and we will add you to our announcement mailing list.
- DFT-FE is primarily based on the [deal.II library](http://www.dealii.org/). If you have particular questions about deal.II, use the [deal.II discussion forum](https://www.dealii.org/mail.html).
- If you have specific questions about DFT-FE that are not suitable for the public and archived mailing lists, you can contact the following:
- Phani Motamarri: phanim@iisc.ac.in
- Sambit Das: dsambit@umich.edu
- Vikram Gavini: vikramg@umich.edu
- The following people have significantly contributed either in the past or current and advanced DFT-FE's goals: (All the underlying lists are in alphabetical order based on last name)
- Mentors/Development leads
- Dr. Sambit Das (University of Michigan Ann Arbor, USA)
- Prof. Vikram Gavini (University of Michigan Ann Arbor, USA)
- Prof. Phani Motamarri (Indian Institute of Science, India)
- Principal developers
- Dr. Sambit Das (University of Michigan Ann Arbor, USA)
- Prof. Phani Motamarri (Indian Institute of Science, India)
- Nikhil Kodali (Indian Institute of Science, India)
- Kartick Ramakrishnan (Indian Institute of Science, India)
- A complete list of the many authors that have contributed to DFT-FE can be found at [authors](authors).
License
-------
DFT-FE is published under [LGPL v2.1 or newer](https://github.com/dftfeDevelopers/dftfe/blob/publicGithubDevelop/LICENSE).
================================================
FILE: authors
================================================
Copyright (c) 2017-2025 The Regents of the University of Michigan
The origins of DFT-FE were in the [Computational Materials Physics Group](http://www-personal.umich.edu/~vikramg)
at the University of Michigan, Ann Arbor, with Vikram Gavini, Professor of Mechanical Engineering and
Materials Science & Engineering, as the principal investigator broadly overseeing the effort. The current
development efforts span across the [Computational Materials Physics Group](http://www-personal.umich.edu/~vikramg)
(Prof. Vikram Gavini, Dr. Sambit Das) at the University of Michigan and the [MATRIX lab](http://cds.iisc.ac.in/faculty/phanim/) (Prof. Phani Motamarri)
at the Indian Institute of Science.
'DFT-FE authors' is an all encompassing list of contributors to the DFT-FE code.
DFT-FE code is currently maintained by a group of development leads/mentors and principal developers,
who manage the architecture of the code and the core functionalities. Finally, all contributors who have contributed to major parts
of the DFT-FE code or sent important fixes and enhancements are listed under contributors. All the underlying
lists are in alphabetical order based on the last name.
Authors affiliated to University of Michigan, USA or Indian Institute of Science, India
Mentors/Development leads
=========================
Sambit Das - University of Michigan, USA 2017-present
Vikram Gavini - University of Michigan, USA 2015-present
Phani Motamarri - University of Michigan, USA 2015-2019; Indian Institute of Science, India 2019-present
Principal developers
====================
Sambit Das - University of Michigan, USA 2017-present
Krishnendu Ghosh - University of Michigan, USA 2017-2020
Phani Motamarri - University of Michigan, USA 2015-2019; Indian Institute of Science, India 2019-present
Shiva Rudraraju - University of Michigan, USA 2015-2018
Nikhil Kodali - Indian Institute of Science, India 2024-present
Kartick Ramakrishnan - Indian Institute of Science, India 2024-present
Contributors
============
Krishnendu Ghosh - University of Michigan, USA 2017-2020
Shiva Rudraraju - University of Michigan, USA 2015-2018
Nikhil Kodali - Indian Institute of Science, India 2021-2024
Kartick Ramakrishnan - Indian Institute of Science, India 2020-2024
Bikash Kanungo - University of Michigan, USA 2023-present
Shukan Parekh - University of Michigan, USA Summer 2019
Vishal Subramanian - University of Michigan, USA 2022-present
Ian C. Lin - University of Michigan, USA 2018-2019
Srinibas Nandi - Indian Institute of Science, India 2023-present
Gourab Panigrahi - Indian Institute of Science, India 2021-present
Authors affiliated to other institutions
Contributors
============
Denis Davydov - University of Erlangen-Nuremberg, Germany 2018
David M. Rogers - Oak Ridge National Laboratory, USA 2020-2023
Rudra Panch - Indian Institute of Technology, Madras, India
Kartikey Srivastava - Birla Institute of Technology And Science - Pilani, India Summer 2024
================================================
FILE: cmake/FindDFTD3.cmake
================================================
find_package(PkgConfig)
set(PKG_CONFIG_USE_CMAKE_PREFIX_PATH TRUE)
pkg_search_module(PC_DFTD3 s-dftd3)
pkg_search_module(PC_MCTC mctc-lib)
if(DFTD3_FIND_REQUIRED AND NOT PC_DFTD3_FOUND)
MESSAGE(FATAL_ERROR "Unable to find DFTD3 and/or its dependencies. Try adding dir containing lib64/pkgconfig/s-dftd3.pc to -DCMAKE_PREFIX_PATH")
endif()
find_path(DFTD3_INCLUDE_DIR
NAMES dftd3.h s-dftd3.h
PATHS ${PC_DFTD3_INCLUDE_DIRS}
)
find_library(DFTD3_LIBRARIES
NAMES ${PC_DFTD3_LIBRARIES}
PATHS ${PC_DFTD3_LIBRARY_DIRS}
DOC "dftd3 libraries list"
)
find_library(MCTC_LIBRARIES
NAMES ${PC_MCTC_LIBRARIES}
PATHS ${PC_MCTC_LIBRARY_DIRS}
DOC "mctc libraries list"
)
include(FindPackageHandleStandardArgs)
find_package_handle_standard_args(DFTD3
DEFAULT_MSG DFTD3_INCLUDE_DIR DFTD3_LIBRARIES
)
MESSAGE(STATUS "Using DFTD3_INCLUDE_DIR = ${DFTD3_INCLUDE_DIR}")
MESSAGE(STATUS "Using DFTD3_LIBRARIES = ${DFTD3_LIBRARIES};${MCTC_LIBRARIES}")
if(DFTD3_FOUND)
add_library(DFTD3 INTERFACE IMPORTED)
set_target_properties(DFTD3 PROPERTIES
INTERFACE_INCLUDE_DIRECTORIES "${DFTD3_INCLUDE_DIR}"
INTERFACE_LINK_LIBRARIES "${DFTD3_LIBRARIES};${MCTC_LIBRARIES};-lgfortran"
)
endif()
================================================
FILE: cmake/FindDFTD4.cmake
================================================
find_package(PkgConfig)
set(PKG_CONFIG_USE_CMAKE_PREFIX_PATH TRUE)
pkg_search_module(PC_DFTD4 dftd4)
pkg_search_module(PC_MCTC mctc-lib)
pkg_search_module(PC_MULTICHARGE multicharge)
if(DFTD4_FIND_REQUIRED AND NOT PC_DFTD4_FOUND)
MESSAGE(FATAL_ERROR "Unable to find DFTD4 and/or its dependencies. Try adding dir containing lib64/pkgconfig/dftd4.pc to -DCMAKE_PREFIX_PATH")
endif()
find_path(DFTD4_INCLUDE_DIR
NAMES dftd4.h
PATHS ${PC_DFTD4_INCLUDE_DIRS}
)
find_library(DFTD4_LIBRARIES
NAMES ${PC_DFTD4_LIBRARIES}
PATHS ${PC_DFTD4_LIBRARY_DIRS}
DOC "dftd4 libraries list"
)
find_library(MCTC_LIBRARIES
NAMES ${PC_MCTC_LIBRARIES}
PATHS ${PC_MCTC_LIBRARY_DIRS}
DOC "mctc libraries list"
)
find_library(MULTICHARGE_LIBRARIES
NAMES ${PC_MULTICHARGE_LIBRARIES}
PATHS ${PC_MULTICHARGE_LIBRARY_DIRS}
DOC "multicharge libraries list"
)
include(FindPackageHandleStandardArgs)
find_package_handle_standard_args(DFTD4
DEFAULT_MSG DFTD4_INCLUDE_DIR DFTD4_LIBRARIES
)
MESSAGE(STATUS "Using DFTD4_INCLUDE_DIR = ${DFTD4_INCLUDE_DIR}")
MESSAGE(STATUS "Using DFTD4_LIBRARIES = ${DFTD4_LIBRARIES} ${MCTC_LIBRARIES} ${MULTICHARGE_LIBRARIES}")
if(DFTD4_FOUND)
add_library(DFTD4 INTERFACE IMPORTED)
set_target_properties(DFTD4 PROPERTIES
INTERFACE_INCLUDE_DIRECTORIES "${DFTD4_INCLUDE_DIR}"
INTERFACE_LINK_LIBRARIES "${DFTD4_LIBRARIES};${MCTC_LIBRARIES};${MULTICHARGE_LIBRARIES};-lgfortran"
)
endif()
================================================
FILE: cmake/FindELPA.cmake
================================================
# FindELPA.cmake
#
# Finds the ELPA library
#
# This will define the following variables
#
# ELPA_FOUND
# ELPA_INCLUDE_DIRS
# ELPA_LIBRARIES
#
# and the following imported targets
#
# ELPA::ELPA
#
# Author: David M. Rogers <predictivestatmech@gmail.com>
find_package(PkgConfig)
set(PKG_CONFIG_USE_CMAKE_PREFIX_PATH TRUE)
foreach(pkg elpa_openmp elpa) # prioritize elpa_openmp
pkg_search_module(PC_ELPA ${pkg})
if(PC_ELPA_FOUND)
break()
endif()
if(PC_ELPA_FOUND)
break()
endif()
endforeach()
if(ELPA_FIND_REQUIRED AND NOT PC_ELPA_FOUND)
MESSAGE(FATAL_ERROR "Unable to find ELPA. Try adding dir containing lib/pkgconfig/elpa.pc to -DCMAKE_PREFIX_PATH")
endif()
find_path(ELPA_INCLUDE_DIR
NAMES elpa/elpa.h elpa/elpa_constants.h
PATHS ${PC_ELPA_INCLUDE_DIRS}
)
find_library(ELPA_LIBRARIES
# NAMES elpa elpa_openmp
NAMES ${PC_ELPA_LIBRARIES}
PATHS ${PC_ELPA_LIBRARY_DIRS}
DOC "elpa libraries list"
)
MESSAGE(STATUS "Using ELPA_INCLUDE_DIR = ${ELPA_INCLUDE_DIR}")
MESSAGE(STATUS "Using ELPA_LIBRARIES = ${ELPA_LIBRARIES}")
set(ELPA_VERSION ${PC_ELPA_VERSION})
mark_as_advanced(ELPA_FOUND ELPA_INCLUDE_DIR ELPA_VERSION)
include(FindPackageHandleStandardArgs)
find_package_handle_standard_args(ELPA
REQUIRED_VARS ELPA_INCLUDE_DIR ELPA_LIBRARIES
VERSION_VAR ELPA_VERSION
)
if(ELPA_FOUND)
set(ELPA_INCLUDE_DIRS ${ELPA_INCLUDE_DIR})
endif()
if(ELPA_FOUND AND NOT TARGET ELPA::ELPA)
add_library(ELPA::ELPA INTERFACE IMPORTED)
set_target_properties(ELPA::ELPA PROPERTIES
INTERFACE_INCLUDE_DIRECTORIES "${ELPA_INCLUDE_DIR}"
INTERFACE_LINK_LIBRARIES "${ELPA_LIBRARIES}"
#INTERFACE_COMPILE_FEATURES c_std_99
)
endif()
================================================
FILE: cmake/FindNCCL.cmake
================================================
# Find the nccl libraries
# from https://github.com/xuhdev/pytorch/blob/a3b4accf014e18bf84f58d3018854435cbc3d55b/cmake/Modules/FindNCCL.cmake
#
# The following variables are optionally searched for defaults
# NCCL_ROOT: Base directory where all NCCL components are found
# NCCL_INCLUDE_DIR: Directory where NCCL header is found
# NCCL_LIB_DIR: Directory where NCCL library is found
#
# The following are set after configuration is done:
# NCCL_FOUND
# NCCL_INCLUDE_DIRS
# NCCL_LIBRARIES
#
# The path hints include CUDA_TOOLKIT_ROOT_DIR seeing as some folks
# install NCCL in the same location as the CUDA toolkit.
# See https://github.com/caffe2/caffe2/issues/1601
set(NCCL_INCLUDE_DIR $ENV{NCCL_INCLUDE_DIR} CACHE PATH "Folder contains NVIDIA NCCL headers")
set(NCCL_LIB_DIR $ENV{NCCL_LIB_DIR} CACHE PATH "Folder contains NVIDIA NCCL libraries")
set(NCCL_VERSION $ENV{NCCL_VERSION} CACHE STRING "Version of NCCL to build with")
list(APPEND NCCL_ROOT ${NCCL_ROOT_DIR} ${CUDA_TOOLKIT_ROOT_DIR})
# Compatible layer for CMake <3.12. NCCL_ROOT will be accounted in for searching paths and libraries for CMake >=3.12.
list(APPEND CMAKE_PREFIX_PATH ${NCCL_ROOT})
find_path(NCCL_INCLUDE_DIRS
NAMES nccl.h
HINTS ${NCCL_INCLUDE_DIR})
if (USE_STATIC_NCCL)
MESSAGE(STATUS "USE_STATIC_NCCL is set. Linking with static NCCL library.")
SET(NCCL_LIBNAME "nccl_static")
if (NCCL_VERSION) # Prefer the versioned library if a specific NCCL version is specified
set(CMAKE_FIND_LIBRARY_SUFFIXES ".a.${NCCL_VERSION}" ${CMAKE_FIND_LIBRARY_SUFFIXES})
endif()
else()
SET(NCCL_LIBNAME "nccl")
if (NCCL_VERSION) # Prefer the versioned library if a specific NCCL version is specified
set(CMAKE_FIND_LIBRARY_SUFFIXES ".so.${NCCL_VERSION}" ${CMAKE_FIND_LIBRARY_SUFFIXES})
endif()
endif()
find_library(NCCL_LIBRARIES
NAMES ${NCCL_LIBNAME}
HINTS ${NCCL_LIB_DIR})
include(FindPackageHandleStandardArgs)
find_package_handle_standard_args(NCCL DEFAULT_MSG NCCL_INCLUDE_DIRS NCCL_LIBRARIES)
if(NCCL_FOUND)
set (NCCL_HEADER_FILE "${NCCL_INCLUDE_DIRS}/nccl.h")
message (STATUS "Determining NCCL version from the header file: ${NCCL_HEADER_FILE}")
file (STRINGS ${NCCL_HEADER_FILE} NCCL_MAJOR_VERSION_DEFINED
REGEX "^[ \t]*#define[ \t]+NCCL_MAJOR[ \t]+[0-9]+.*$" LIMIT_COUNT 1)
if (NCCL_MAJOR_VERSION_DEFINED)
string (REGEX REPLACE "^[ \t]*#define[ \t]+NCCL_MAJOR[ \t]+" ""
NCCL_MAJOR_VERSION ${NCCL_MAJOR_VERSION_DEFINED})
message (STATUS "NCCL_MAJOR_VERSION: ${NCCL_MAJOR_VERSION}")
endif ()
message(STATUS "Found NCCL (include: ${NCCL_INCLUDE_DIRS}, library: ${NCCL_LIBRARIES})")
# Create a new-style imported target (NCCL)
if (USE_STATIC_NCCL)
add_library(NCCL STATIC IMPORTED)
else()
add_library(NCCL SHARED IMPORTED)
endif ()
set_property(TARGET NCCL PROPERTY
IMPORTED_LOCATION ${NCCL_LIBRARIES})
set_property(TARGET NCCL PROPERTY
LANGUAGE CUDA)
target_include_directories(NCCL INTERFACE ${NCCL_INCLUDE_DIRS})
mark_as_advanced(NCCL_ROOT_DIR NCCL_INCLUDE_DIRS NCCL_LIBRARIES)
endif()
================================================
FILE: cmake/FindRCCL.cmake
================================================
# Find the rccl libraries
# from https://github.com/xuhdev/pytorch/blob/a3b4accf014e18bf84f58d3018854435cbc3d55b/cmake/Modules/FindRCCL.cmake
#
# The following variables are optionally searched for defaults
# RCCL_ROOT: Base directory where all RCCL components are found
# RCCL_INCLUDE_DIR: Directory where RCCL header is found
# RCCL_LIB_DIR: Directory where RCCL library is found
#
# The following are set after configuration is done:
# RCCL_FOUND
# RCCL_INCLUDE_DIRS
# RCCL_LIBRARIES
#
# The path hints include CUDA_TOOLKIT_ROOT_DIR seeing as some folks
# install RCCL in the same location as the CUDA toolkit.
# See https://github.com/caffe2/caffe2/issues/1601
set(RCCL_INCLUDE_DIR $ENV{RCCL_INCLUDE_DIR} CACHE PATH "Folder contains NVIDIA RCCL headers")
set(RCCL_LIB_DIR $ENV{RCCL_LIB_DIR} CACHE PATH "Folder contains NVIDIA RCCL libraries")
set(RCCL_VERSION $ENV{RCCL_VERSION} CACHE STRING "Version of RCCL to build with")
list(APPEND RCCL_ROOT ${RCCL_ROOT_DIR} ${CUDA_TOOLKIT_ROOT_DIR})
# Compatible layer for CMake <3.12. RCCL_ROOT will be accounted in for searching paths and libraries for CMake >=3.12.
list(APPEND CMAKE_PREFIX_PATH ${RCCL_ROOT})
find_path(RCCL_INCLUDE_DIRS
NAMES rccl.h
HINTS ${RCCL_INCLUDE_DIR})
if (USE_STATIC_RCCL)
MESSAGE(STATUS "USE_STATIC_RCCL is set. Linking with static RCCL library.")
SET(RCCL_LIBNAME "rccl_static")
if (RCCL_VERSION) # Prefer the versioned library if a specific RCCL version is specified
set(CMAKE_FIND_LIBRARY_SUFFIXES ".a.${RCCL_VERSION}" ${CMAKE_FIND_LIBRARY_SUFFIXES})
endif()
else()
SET(RCCL_LIBNAME "rccl")
if (RCCL_VERSION) # Prefer the versioned library if a specific RCCL version is specified
set(CMAKE_FIND_LIBRARY_SUFFIXES ".so.${RCCL_VERSION}" ${CMAKE_FIND_LIBRARY_SUFFIXES})
endif()
endif()
find_library(RCCL_LIBRARIES
NAMES ${RCCL_LIBNAME}
HINTS ${RCCL_LIB_DIR})
include(FindPackageHandleStandardArgs)
find_package_handle_standard_args(RCCL DEFAULT_MSG RCCL_INCLUDE_DIRS RCCL_LIBRARIES)
if(RCCL_FOUND)
set (RCCL_HEADER_FILE "${RCCL_INCLUDE_DIRS}/rccl.h")
message (STATUS "Determining RCCL version from the header file: ${RCCL_HEADER_FILE}")
file (STRINGS ${RCCL_HEADER_FILE} RCCL_MAJOR_VERSION_DEFINED
REGEX "^[ \t]*#define[ \t]+RCCL_MAJOR[ \t]+[0-9]+.*$" LIMIT_COUNT 1)
if (RCCL_MAJOR_VERSION_DEFINED)
string (REGEX REPLACE "^[ \t]*#define[ \t]+RCCL_MAJOR[ \t]+" ""
RCCL_MAJOR_VERSION ${RCCL_MAJOR_VERSION_DEFINED})
message (STATUS "RCCL_MAJOR_VERSION: ${RCCL_MAJOR_VERSION}")
endif ()
message(STATUS "Found RCCL (include: ${RCCL_INCLUDE_DIRS}, library: ${RCCL_LIBRARIES})")
# Create a new-style imported target (RCCL)
if (USE_STATIC_RCCL)
add_library(RCCL STATIC IMPORTED)
else()
add_library(RCCL SHARED IMPORTED)
endif ()
set_property(TARGET RCCL PROPERTY
IMPORTED_LOCATION ${RCCL_LIBRARIES})
set_property(TARGET RCCL PROPERTY
LANGUAGE CUDA)
target_include_directories(RCCL INTERFACE ${RCCL_INCLUDE_DIRS})
mark_as_advanced(RCCL_ROOT_DIR RCCL_INCLUDE_DIRS RCCL_LIBRARIES)
endif()
================================================
FILE: cmake/FindSphinx.cmake
================================================
#Look for an executable called sphinx-build
find_program(SPHINX_EXECUTABLE
NAMES sphinx-build
DOC "Path to sphinx-build executable")
include(FindPackageHandleStandardArgs)
#Handle standard arguments to find_package like REQUIRED and QUIET
find_package_handle_standard_args(Sphinx
"Failed to find sphinx-build executable"
SPHINX_EXECUTABLE)
================================================
FILE: data/electronicStructure/allElectron/z1/singleAtomData/density.inp
================================================
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gitextract_t8wm0m9f/ ├── .clang-format ├── .github/ │ └── workflows/ │ └── documentation.yml ├── .gitignore ├── CMakeLists.txt ├── Doxyfile ├── LICENSE ├── README.md ├── authors ├── cmake/ │ ├── FindDFTD3.cmake │ ├── FindDFTD4.cmake │ ├── FindELPA.cmake │ ├── FindNCCL.cmake │ ├── FindRCCL.cmake │ └── FindSphinx.cmake ├── data/ │ ├── electronicStructure/ │ │ ├── allElectron/ │ │ │ ├── z1/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ └── psi21.inp │ │ │ ├── z10/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ └── psi31.inp │ │ │ ├── z11/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ └── psi32.inp │ │ │ ├── z12/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ └── psi40.inp │ │ │ ├── z13/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ ├── psi40.inp │ │ │ │ ├── psi41.inp │ │ │ │ ├── psi42.inp │ │ │ │ └── psi43.inp │ │ │ ├── z14/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ └── psi31.inp │ │ │ ├── z15/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ └── psi32.inp │ │ │ ├── z16/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ └── psi40.inp │ │ │ ├── z17/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ ├── psi40.inp │ │ │ │ ├── psi41.inp │ │ │ │ ├── psi42.inp │ │ │ │ └── psi43.inp │ │ │ ├── z18/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ └── psi40.inp │ │ │ ├── z19/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ └── psi40.inp │ │ │ ├── z2/ │ │ │ │ └── singleAtomData/ │ │ │ │ └── density.inp │ │ │ ├── z20/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ └── psi40.inp │ │ │ ├── z21/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ ├── psi40.inp │ │ │ │ ├── psi41.inp │ │ │ │ ├── psi42.inp │ │ │ │ ├── psi43.inp │ │ │ │ ├── psi50.inp │ │ │ │ ├── psi51.inp │ │ │ │ ├── psi52.inp │ │ │ │ ├── psi53.inp │ │ │ │ └── psi54.inp │ │ │ ├── z22/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ ├── psi40.inp │ │ │ │ ├── psi41.inp │ │ │ │ ├── psi42.inp │ │ │ │ └── psi50.inp │ │ │ ├── z23/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ ├── psi40.inp │ │ │ │ └── psi41.inp │ │ │ ├── z24/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ ├── psi40.inp │ │ │ │ └── psi41.inp │ │ │ ├── z25/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ ├── psi40.inp │ │ │ │ ├── psi41.inp │ │ │ │ ├── psi42.inp │ │ │ │ ├── psi43.inp │ │ │ │ ├── psi50.inp │ │ │ │ ├── psi51.inp │ │ │ │ ├── psi52.inp │ │ │ │ ├── psi53.inp │ │ │ │ └── psi54.inp │ │ │ ├── z26/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ ├── psi40.inp │ │ │ │ ├── psi41.inp │ │ │ │ ├── psi42.inp │ │ │ │ └── psi50.inp │ │ │ ├── z27/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ ├── psi40.inp │ │ │ │ └── psi41.inp │ │ │ ├── z28/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ ├── psi40.inp │ │ │ │ └── psi41.inp │ │ │ ├── z29/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ ├── psi40.inp │ │ │ │ ├── psi41.inp │ │ │ │ ├── psi42.inp │ │ │ │ ├── psi43.inp │ │ │ │ ├── psi50.inp │ │ │ │ ├── psi51.inp │ │ │ │ ├── psi52.inp │ │ │ │ ├── psi53.inp │ │ │ │ └── psi54.inp │ │ │ ├── z3/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ └── psi21.inp │ │ │ ├── z30/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ ├── psi40.inp │ │ │ │ ├── psi41.inp │ │ │ │ ├── psi42.inp │ │ │ │ └── psi50.inp │ │ │ ├── z31/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ ├── psi40.inp │ │ │ │ ├── psi41.inp │ │ │ │ └── psi42.inp │ │ │ ├── z32/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ ├── psi40.inp │ │ │ │ └── psi41.inp │ │ │ ├── z33/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ ├── psi40.inp │ │ │ │ ├── psi41.inp │ │ │ │ ├── psi42.inp │ │ │ │ ├── psi43.inp │ │ │ │ ├── psi50.inp │ │ │ │ ├── psi51.inp │ │ │ │ ├── psi52.inp │ │ │ │ ├── psi53.inp │ │ │ │ └── psi54.inp │ │ │ ├── z34/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ ├── psi40.inp │ │ │ │ ├── psi41.inp │ │ │ │ ├── psi42.inp │ │ │ │ └── psi50.inp │ │ │ ├── z35/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ ├── psi40.inp │ │ │ │ ├── psi41.inp │ │ │ │ └── psi42.inp │ │ │ ├── z36/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ ├── psi40.inp │ │ │ │ ├── psi41.inp │ │ │ │ ├── psi42.inp │ │ │ │ └── psi50.inp │ │ │ ├── z37/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ ├── psi40.inp │ │ │ │ ├── psi41.inp │ │ │ │ ├── psi42.inp │ │ │ │ ├── psi43.inp │ │ │ │ ├── psi50.inp │ │ │ │ ├── psi51.inp │ │ │ │ ├── psi52.inp │ │ │ │ ├── psi53.inp │ │ │ │ ├── psi54.inp │ │ │ │ ├── psi60.inp │ │ │ │ ├── psi61.inp │ │ │ │ ├── psi62.inp │ │ │ │ ├── psi63.inp │ │ │ │ ├── psi64.inp │ │ │ │ └── psi65.inp │ │ │ ├── z38/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ ├── psi40.inp │ │ │ │ ├── psi41.inp │ │ │ │ ├── psi42.inp │ │ │ │ └── psi50.inp │ │ │ ├── z39/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ ├── psi40.inp │ │ │ │ ├── psi41.inp │ │ │ │ ├── psi42.inp │ │ │ │ ├── psi50.inp │ │ │ │ └── psi51.inp │ │ │ ├── z4/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ └── psi21.inp │ │ │ ├── z40/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ ├── psi40.inp │ │ │ │ ├── psi41.inp │ │ │ │ ├── psi42.inp │ │ │ │ ├── psi50.inp │ │ │ │ └── psi51.inp │ │ │ ├── z41/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ ├── psi40.inp │ │ │ │ ├── psi41.inp │ │ │ │ ├── psi42.inp │ │ │ │ ├── psi43.inp │ │ │ │ ├── psi50.inp │ │ │ │ ├── psi51.inp │ │ │ │ ├── psi52.inp │ │ │ │ ├── psi53.inp │ │ │ │ ├── psi54.inp │ │ │ │ ├── psi60.inp │ │ │ │ ├── psi61.inp │ │ │ │ ├── psi62.inp │ │ │ │ ├── psi63.inp │ │ │ │ ├── psi64.inp │ │ │ │ └── psi65.inp │ │ │ ├── z42/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ ├── psi40.inp │ │ │ │ ├── psi41.inp │ │ │ │ ├── psi42.inp │ │ │ │ └── psi50.inp │ │ │ ├── z44/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ ├── psi40.inp │ │ │ │ ├── psi41.inp │ │ │ │ ├── psi42.inp │ │ │ │ ├── psi50.inp │ │ │ │ └── psi51.inp │ │ │ ├── z45/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ ├── psi40.inp │ │ │ │ ├── psi41.inp │ │ │ │ ├── psi42.inp │ │ │ │ ├── psi43.inp │ │ │ │ ├── psi50.inp │ │ │ │ ├── psi51.inp │ │ │ │ ├── psi52.inp │ │ │ │ ├── psi53.inp │ │ │ │ ├── psi54.inp │ │ │ │ ├── psi60.inp │ │ │ │ ├── psi61.inp │ │ │ │ ├── psi62.inp │ │ │ │ ├── psi63.inp │ │ │ │ ├── psi64.inp │ │ │ │ └── psi65.inp │ │ │ ├── z47/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ ├── psi40.inp │ │ │ │ ├── psi41.inp │ │ │ │ ├── psi42.inp │ │ │ │ ├── psi50.inp │ │ │ │ └── psi51.inp │ │ │ ├── z48/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ ├── psi40.inp │ │ │ │ ├── psi41.inp │ │ │ │ ├── psi42.inp │ │ │ │ ├── psi50.inp │ │ │ │ └── psi51.inp │ │ │ ├── z49/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ ├── psi40.inp │ │ │ │ ├── psi41.inp │ │ │ │ ├── psi42.inp │ │ │ │ ├── psi43.inp │ │ │ │ ├── psi50.inp │ │ │ │ ├── psi51.inp │ │ │ │ ├── psi52.inp │ │ │ │ ├── psi53.inp │ │ │ │ ├── psi54.inp │ │ │ │ ├── psi60.inp │ │ │ │ ├── psi61.inp │ │ │ │ ├── psi62.inp │ │ │ │ ├── psi63.inp │ │ │ │ ├── psi64.inp │ │ │ │ └── psi65.inp │ │ │ ├── z5/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ └── psi32.inp │ │ │ ├── z50/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ ├── psi32.inp │ │ │ │ ├── psi40.inp │ │ │ │ ├── psi41.inp │ │ │ │ ├── psi42.inp │ │ │ │ ├── psi50.inp │ │ │ │ └── psi51.inp │ │ │ ├── z6/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ └── psi21.inp │ │ │ ├── z7/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ ├── psi21.inp │ │ │ │ ├── psi30.inp │ │ │ │ ├── psi31.inp │ │ │ │ └── psi32.inp │ │ │ ├── z8/ │ │ │ │ └── singleAtomData/ │ │ │ │ ├── density.inp │ │ │ │ ├── psi10.inp │ │ │ │ ├── psi20.inp │ │ │ │ └── psi21.inp │ │ │ └── z9/ │ │ │ └── singleAtomData/ │ │ │ ├── density.inp │ │ │ ├── psi10.inp │ │ │ ├── psi20.inp │ │ │ ├── psi21.inp │ │ │ ├── psi30.inp │ │ │ ├── psi31.inp │ │ │ └── psi32.inp │ │ └── pseudoPotential/ │ │ ├── z1/ │ │ │ └── singleAtomData/ │ │ │ └── psi10.inp │ │ ├── z10/ │ │ │ └── singleAtomData/ │ │ │ ├── psi20.inp │ │ │ └── psi21.inp │ │ ├── z11/ │ │ │ └── singleAtomData/ │ │ │ ├── psi20.inp │ │ │ ├── psi21.inp │ │ │ └── psi30.inp │ │ ├── z12/ │ │ │ └── singleAtomData/ │ │ │ ├── psi20.inp │ │ │ ├── psi21.inp │ │ │ └── psi30.inp │ │ ├── z13/ │ │ │ └── singleAtomData/ │ │ │ ├── psi20.inp │ │ │ ├── psi21.inp │ │ │ ├── psi30.inp │ │ │ └── psi31.inp │ │ ├── z14/ │ │ │ └── singleAtomData/ │ │ │ ├── psi30.inp │ │ │ └── psi31.inp │ │ ├── z15/ │ │ │ └── singleAtomData/ │ │ │ ├── psi30.inp │ │ │ └── psi31.inp │ │ ├── z16/ │ │ │ └── singleAtomData/ │ │ │ ├── psi30.inp │ │ │ └── psi31.inp │ │ ├── z17/ │ │ │ └── singleAtomData/ │ │ │ ├── psi30.inp │ │ │ └── psi31.inp │ │ ├── z18/ │ │ │ └── singleAtomData/ │ │ │ ├── psi30.inp │ │ │ └── psi31.inp │ │ ├── z2/ │ │ │ └── singleAtomData/ │ │ │ └── psi10.inp │ │ ├── z20/ │ │ │ └── singleAtomData/ │ │ │ ├── psi30.inp │ │ │ ├── psi31.inp │ │ │ └── psi40.inp │ │ ├── z21/ │ │ │ └── singleAtomData/ │ │ │ ├── psi30.inp │ │ │ ├── psi31.inp │ │ │ ├── psi32.inp │ │ │ └── psi40.inp │ │ ├── z22/ │ │ │ └── singleAtomData/ │ │ │ ├── psi30.inp │ │ │ ├── psi31.inp │ │ │ ├── psi32.inp │ │ │ └── psi40.inp │ │ ├── z23/ │ │ │ └── singleAtomData/ │ │ │ ├── psi30.inp │ │ │ ├── psi31.inp │ │ │ ├── psi32.inp │ │ │ └── psi40.inp │ │ ├── z24/ │ │ │ └── singleAtomData/ │ │ │ ├── psi30.inp │ │ │ ├── psi31.inp │ │ │ ├── psi32.inp │ │ │ └── psi40.inp │ │ ├── z25/ │ │ │ └── singleAtomData/ │ │ │ ├── psi30.inp │ │ │ ├── psi31.inp │ │ │ ├── psi32.inp │ │ │ └── psi40.inp │ │ ├── z26/ │ │ │ └── singleAtomData/ │ │ │ ├── psi30.inp │ │ │ ├── psi31.inp │ │ │ ├── psi32.inp │ │ │ └── psi40.inp │ │ ├── z27/ │ │ │ └── singleAtomData/ │ │ │ ├── psi30.inp │ │ │ ├── psi31.inp │ │ │ ├── psi32.inp │ │ │ └── psi40.inp │ │ ├── z28/ │ │ │ └── singleAtomData/ │ │ │ ├── psi30.inp │ │ │ ├── psi31.inp │ │ │ ├── psi32.inp │ │ │ └── psi40.inp │ │ ├── z29/ │ │ │ └── singleAtomData/ │ │ │ ├── psi30.inp │ │ │ ├── psi31.inp │ │ │ ├── psi32.inp │ │ │ └── psi40.inp │ │ ├── z3/ │ │ │ └── singleAtomData/ │ │ │ ├── psi10.inp │ │ │ └── psi20.inp │ │ ├── z30/ │ │ │ └── singleAtomData/ │ │ │ ├── psi30.inp │ │ │ ├── psi31.inp │ │ │ ├── psi32.inp │ │ │ └── psi40.inp │ │ ├── z31/ │ │ │ └── singleAtomData/ │ │ │ ├── psi32.inp │ │ │ ├── psi40.inp │ │ │ └── psi41.inp │ │ ├── z32/ │ │ │ └── singleAtomData/ │ │ │ ├── psi32.inp │ │ │ ├── psi40.inp │ │ │ └── psi41.inp │ │ ├── z33/ │ │ │ └── singleAtomData/ │ │ │ ├── psi40.inp │ │ │ └── psi41.inp │ │ ├── z34/ │ │ │ └── singleAtomData/ │ │ │ ├── psi40.inp │ │ │ └── psi41.inp │ │ ├── z35/ │ │ │ └── singleAtomData/ │ │ │ ├── psi40.inp │ │ │ └── psi41.inp │ │ ├── z36/ │ │ │ └── singleAtomData/ │ │ │ ├── psi40.inp │ │ │ └── psi41.inp │ │ ├── z37/ │ │ │ └── singleAtomData/ │ │ │ ├── psi40.inp │ │ │ ├── psi41.inp │ │ │ └── psi50.inp │ │ ├── z38/ │ │ │ └── singleAtomData/ │ │ │ ├── psi40.inp │ │ │ ├── psi41.inp │ │ │ └── psi50.inp │ │ ├── z39/ │ │ │ └── singleAtomData/ │ │ │ ├── psi40.inp │ │ │ ├── psi41.inp │ │ │ ├── psi42.inp │ │ │ └── psi50.inp │ │ ├── z4/ │ │ │ └── singleAtomData/ │ │ │ ├── psi10.inp │ │ │ └── psi20.inp │ │ ├── z40/ │ │ │ └── singleAtomData/ │ │ │ ├── psi40.inp │ │ │ ├── psi41.inp │ │ │ ├── psi42.inp │ │ │ └── psi50.inp │ │ ├── z41/ │ │ │ └── singleAtomData/ │ │ │ ├── psi40.inp │ │ │ ├── psi41.inp │ │ │ ├── psi42.inp │ │ │ └── psi50.inp │ │ ├── z42/ │ │ │ └── singleAtomData/ │ │ │ ├── psi40.inp │ │ │ ├── psi41.inp │ │ │ ├── psi42.inp │ │ │ └── psi50.inp │ │ ├── z43/ │ │ │ └── singleAtomData/ │ │ │ ├── psi40.inp │ │ │ ├── psi41.inp │ │ │ ├── psi42.inp │ │ │ └── psi50.inp │ │ ├── z44/ │ │ │ └── singleAtomData/ │ │ │ ├── psi40.inp │ │ │ ├── psi41.inp │ │ │ ├── psi42.inp │ │ │ └── psi50.inp │ │ ├── z45/ │ │ │ └── singleAtomData/ │ │ │ ├── psi40.inp │ │ │ ├── psi41.inp │ │ │ ├── psi42.inp │ │ │ └── psi50.inp │ │ ├── z46/ │ │ │ └── singleAtomData/ │ │ │ ├── psi40.inp │ │ │ ├── psi41.inp │ │ │ ├── psi42.inp │ │ │ └── psi50.inp │ │ ├── z47/ │ │ │ └── singleAtomData/ │ │ │ ├── psi40.inp │ │ │ ├── psi41.inp │ │ │ ├── psi42.inp │ │ │ └── psi50.inp │ │ ├── z48/ │ │ │ └── singleAtomData/ │ │ │ ├── psi40.inp │ │ │ ├── psi41.inp │ │ │ ├── psi42.inp │ │ │ └── psi50.inp │ │ ├── z49/ │ │ │ └── singleAtomData/ │ │ │ ├── psi42.inp │ │ │ ├── psi50.inp │ │ │ └── psi51.inp │ │ ├── z5/ │ │ │ └── singleAtomData/ │ │ │ ├── psi20.inp │ │ │ └── psi21.inp │ │ ├── z50/ │ │ │ └── singleAtomData/ │ │ │ ├── psi42.inp │ │ │ ├── psi50.inp │ │ │ └── psi51.inp │ │ ├── z51/ │ │ │ └── singleAtomData/ │ │ │ ├── psi42.inp │ │ │ ├── psi50.inp │ │ │ └── psi51.inp │ │ ├── z52/ │ │ │ └── singleAtomData/ │ │ │ ├── psi42.inp │ │ │ ├── psi50.inp │ │ │ └── psi51.inp │ │ ├── z53/ │ │ │ └── singleAtomData/ │ │ │ ├── psi42.inp │ │ │ ├── psi50.inp │ │ │ └── psi51.inp │ │ ├── z54/ │ │ │ └── singleAtomData/ │ │ │ ├── psi42.inp │ │ │ ├── psi50.inp │ │ │ └── psi51.inp │ │ ├── z55/ │ │ │ └── singleAtomData/ │ │ │ ├── psi50.inp │ │ │ ├── psi51.inp │ │ │ └── psi60.inp │ │ ├── z57/ │ │ │ └── singleAtomData/ │ │ │ ├── psi50.inp │ │ │ ├── psi51.inp │ │ │ ├── psi52.inp │ │ │ └── psi60.inp │ │ ├── z6/ │ │ │ └── singleAtomData/ │ │ │ ├── psi20.inp │ │ │ └── psi21.inp │ │ ├── z7/ │ │ │ └── singleAtomData/ │ │ │ ├── psi20.inp │ │ │ └── psi21.inp │ │ ├── z72/ │ │ │ └── singleAtomData/ │ │ │ ├── psi50.inp │ │ │ ├── psi51.inp │ │ │ ├── psi52.inp │ │ │ └── psi60.inp │ │ ├── z73/ │ │ │ └── singleAtomData/ │ │ │ ├── psi50.inp │ │ │ ├── psi51.inp │ │ │ ├── psi52.inp │ │ │ └── psi60.inp │ │ ├── z74/ │ │ │ └── singleAtomData/ │ │ │ ├── psi50.inp │ │ │ ├── psi51.inp │ │ │ ├── psi52.inp │ │ │ └── psi60.inp │ │ ├── z75/ │ │ │ └── singleAtomData/ │ │ │ ├── psi50.inp │ │ │ ├── psi51.inp │ │ │ ├── psi52.inp │ │ │ └── psi60.inp │ │ ├── z76/ │ │ │ └── singleAtomData/ │ │ │ ├── psi50.inp │ │ │ ├── psi51.inp │ │ │ ├── psi52.inp │ │ │ └── psi60.inp │ │ ├── z77/ │ │ │ └── singleAtomData/ │ │ │ ├── psi50.inp │ │ │ ├── psi51.inp │ │ │ ├── psi52.inp │ │ │ └── psi60.inp │ │ ├── z78/ │ │ │ ├── singleAtomData/ │ │ │ │ ├── psi50.inp │ │ │ │ ├── psi51.inp │ │ │ │ ├── psi52.inp │ │ │ │ └── psi60.inp │ │ │ └── singleAtomDataKB/ │ │ │ ├── psi52.inp │ │ │ ├── psi53.inp │ │ │ ├── psi60.inp │ │ │ └── psi61.inp │ │ ├── z79/ │ │ │ └── singleAtomData/ │ │ │ ├── psi50.inp │ │ │ ├── psi51.inp │ │ │ ├── psi52.inp │ │ │ └── psi60.inp │ │ ├── z8/ │ │ │ └── singleAtomData/ │ │ │ ├── psi20.inp │ │ │ └── psi21.inp │ │ ├── z80/ │ │ │ └── singleAtomData/ │ │ │ ├── psi50.inp │ │ │ ├── psi51.inp │ │ │ ├── psi52.inp │ │ │ └── psi60.inp │ │ ├── z81/ │ │ │ └── singleAtomData/ │ │ │ ├── psi52.inp │ │ │ ├── psi60.inp │ │ │ └── psi61.inp │ │ └── z9/ │ │ └── singleAtomData/ │ │ ├── psi20.inp │ │ └── psi21.inp │ └── meshes/ │ └── allElectron/ │ ├── bodyCenteredCubicCarbon/ │ │ ├── coordinates.inp │ │ ├── latticeVectors.inp │ │ └── mesh.inp │ ├── carbonMonoxide/ │ │ ├── coordinates.inp │ │ ├── mesh.inp │ │ └── meshRefined.inp │ ├── carbonSingleAtom/ │ │ ├── coordinates.inp │ │ └── mesh.inp │ ├── methane/ │ │ ├── coordinates.inp │ │ └── mesh.inp │ ├── silicon1x1x1NanoCluster/ │ │ ├── coordinates.inp │ │ └── mesh.inp │ └── simpleCubicCarbon/ │ ├── coordinates.inp │ ├── latticeVectors.inp │ └── mesh.inp ├── demo/ │ ├── ex1/ │ │ ├── N.upf │ │ ├── coordinates.inp │ │ ├── domainVectors.inp │ │ ├── ex1_a.output │ │ ├── ex1_b.output │ │ ├── parameterFile_a.prm │ │ ├── parameterFile_b.prm │ │ ├── pseudo.inp │ │ └── relaxationFlags.inp │ ├── ex2/ │ │ ├── Al.upf │ │ ├── coordinates.inp │ │ ├── domainBoundingVectors.inp │ │ ├── ex2_a.output │ │ ├── ex2_b.output │ │ ├── parameterFile_a.prm │ │ ├── parameterFile_b.prm │ │ └── pseudo.inp │ └── ex3/ │ ├── C_ONCV_PBE-1.0.upf │ ├── coordinates.inp │ ├── domainVectors.inp │ ├── ex3.output │ ├── parameterFile.prm │ └── pseudo.inp ├── helpers/ │ ├── MATRIXcluster/ │ │ └── setupDevelopPetsc_MATRIX.sh │ ├── NERSCPerlmutter/ │ │ ├── p4est-setup.sh │ │ ├── setupUserPerlmutter.sh │ │ └── setupUserPerlmutterNoPetsc.sh │ ├── UMGreatLakes/ │ │ ├── setup.sh │ │ └── setupDevelopPetscMDIInstall.sh │ ├── p4est-setup.sh │ └── parameterFile.prm ├── include/ │ ├── AtomCenteredPseudoWavefunctionSpline.h │ ├── AtomCenteredSphericalFunctionBase.h │ ├── AtomCenteredSphericalFunctionBessel.h │ ├── AtomCenteredSphericalFunctionContainer.h │ ├── AtomCenteredSphericalFunctionCoreDensitySpline.h │ ├── AtomCenteredSphericalFunctionGaussian.h │ ├── AtomCenteredSphericalFunctionLocalPotentialSpline.h │ ├── AtomCenteredSphericalFunctionProjectorSpline.h │ ├── AtomCenteredSphericalFunctionSinc.h │ ├── AtomCenteredSphericalFunctionSpline.h │ ├── AtomCenteredSphericalFunctionValenceDensitySpline.h │ ├── AtomCenteredSphericalFunctionZOverR.h │ ├── AtomPseudoWavefunctions.h │ ├── AtomicBasis.h │ ├── AtomicBasisData.h │ ├── AtomicCenteredNonLocalOperator.h │ ├── AtomicCenteredNonLocalOperatorKernelsDevice.h │ ├── AuxDensityMatrix.h │ ├── AuxDensityMatrixFE.h │ ├── BFGSNonLinearSolver.h │ ├── BLASWrapper.h │ ├── Cell.h │ ├── CompositeData.h │ ├── DataTypeOverloads.h │ ├── DeviceAPICalls.h │ ├── DeviceDataTypeOverloads.cu.h │ ├── DeviceDataTypeOverloads.h │ ├── DeviceDataTypeOverloads.hip.h │ ├── DeviceDataTypeOverloads.sycl.h │ ├── DeviceExceptions.cu.h │ ├── DeviceExceptions.h │ ├── DeviceExceptions.hip.h │ ├── DeviceExceptions.sycl.h │ ├── DeviceKernelLauncherHelpers.h │ ├── DeviceTypeConfig.cu.h │ ├── DeviceTypeConfig.h │ ├── DeviceTypeConfig.hip.h │ ├── DeviceTypeConfig.sycl.h │ ├── DeviceTypeConfigHalfPrec.cu.h │ ├── DeviceTypeConfigHalfPrec.h │ ├── DeviceTypeConfigHalfPrec.hip.h │ ├── DeviceTypeConfigHalfPrec.sycl.h │ ├── ExcDFTPlusU.h │ ├── ExcSSDFunctionalBaseClass.h │ ├── ExcSSDFunctionalBaseClass.t.cc │ ├── Exceptions.h │ ├── Exceptions.t.cc │ ├── FEBasisOperations.h │ ├── FEBasisOperationsKernelsInternal.h │ ├── FECell.h │ ├── FiniteDifference.h │ ├── GaussianBasis.h │ ├── InterpolateCellWiseDataToPoints.h │ ├── InterpolateFromCellToLocalPoints.h │ ├── KohnShamDFTBaseOperator.h │ ├── KohnShamDFTOperatorKernels.h │ ├── KohnShamDFTStandardEigenOperator.h │ ├── LBFGSNonLinearSolver.h │ ├── MDIEngine.h │ ├── MPICommunicatorP2P.h │ ├── MPICommunicatorP2PKernels.h │ ├── MPIPatternP2P.h │ ├── MPIPatternP2P.t.cc │ ├── MPIRequestersBase.h │ ├── MPIRequestersNBX.h │ ├── MPITags.h │ ├── MPIWriteOnFile.h │ ├── MapPointsToCells.h │ ├── MatrixFree.h │ ├── MatrixFreeDevice.h │ ├── MatrixFreeWrapper.def │ ├── MatrixFreeWrapper.h │ ├── MemoryManager.h │ ├── MemorySpaceType.h │ ├── MemoryStorage.h │ ├── MemoryStorage.t.cc │ ├── MemoryTransfer.h │ ├── MemoryTransfer.t.cc │ ├── MemoryTransferKernelsDevice.h │ ├── MultiVector.h │ ├── MultiVector.t.cc │ ├── MultiVectorCGSolver.h │ ├── MultiVectorLinearSolverProblem.h │ ├── MultiVectorMinResSolver.h │ ├── MultiVectorPoissonLinearSolverProblem.h │ ├── NNGGA.h │ ├── NNLDA.h │ ├── NNLLMGGA.h │ ├── NodalData.h │ ├── OptimizedIndexSet.h │ ├── OptimizedIndexSet.t.cc │ ├── PeriodicTable.h │ ├── QuadDataCompositeWrite.h │ ├── RTreeBox.h │ ├── RTreePoint.h │ ├── SlaterBasis.h │ ├── SphericalFunctionUtil.h │ ├── StringOperations.h │ ├── TransferBetweenMeshesIncompatiblePartitioning.h │ ├── TypeConfig.h │ ├── XCfunctionalDefs/ │ │ ├── gga_c_pbe.h │ │ ├── gga_x_lb.h │ │ ├── gga_x_pbe.h │ │ ├── gga_x_rpbe.h │ │ ├── lda_c_pw.h │ │ ├── lda_c_pz.h │ │ ├── lda_c_vwn.h │ │ ├── lda_x_slater.h │ │ ├── mgga_c_r2scan.h │ │ ├── mgga_c_scan.h │ │ ├── mgga_x_r2scan.h │ │ ├── mgga_x_scan.h │ │ └── xc_params.h │ ├── atomCenteredPostProcessing.h │ ├── cgPRPNonLinearSolver.h │ ├── chebyshevOrthogonalizedSubspaceIterationSolver.h │ ├── chebyshevOrthogonalizedSubspaceIterationSolverDevice.h │ ├── computeAuxProjectedDensityMatrixFromPSI.h │ ├── configurationalForce.h │ ├── configurationalForceKernels.h │ ├── constants.h │ ├── constraintMatrixInfo.h │ ├── constraintMatrixInfoDeviceKernels.h │ ├── dealiiLinearSolver.h │ ├── dealiiLinearSolverProblem.h │ ├── densityCalculator.h │ ├── densityCalculatorDeviceKernels.h │ ├── densityFirstOrderResponseCalculator.h │ ├── deviceDirectCCLWrapper.h │ ├── deviceKernelsGeneric.h │ ├── dft.h │ ├── dftBase.h │ ├── dftParameters.h │ ├── dftUtils.h │ ├── dftd.h │ ├── dftfeDataTypes.h │ ├── dftfeWrapper.h │ ├── eigenSolver.h │ ├── elpaScalaManager.h │ ├── energyCalculator.h │ ├── eshelbyTensor.h │ ├── eshelbyTensorSpinPolarized.h │ ├── excDensityGGAClass.h │ ├── excDensityLDAClass.h │ ├── excDensityLLMGGAClass.h │ ├── excDensityPositivityCheckTypes.h │ ├── excManager.h │ ├── excManagerKernels.h │ ├── excTauMGGAClass.h │ ├── exchangeCorrelationFunctionalEvaluation.def │ ├── exchangeCorrelationFunctionalEvaluator.h │ ├── expConfiningPotential.h │ ├── feevaluationWrapper.def │ ├── feevaluationWrapper.h │ ├── feevaluationWrapper3Comp.def │ ├── fileReaders.h │ ├── forceWfcContractions.h │ ├── forceWfcContractionsDeviceKernels.h │ ├── functionalTest.h │ ├── geoOptCell.h │ ├── geoOptIon.h │ ├── geometryOptimizationClass.h │ ├── git_info.h.in │ ├── groupSymmetry.h │ ├── headers.h │ ├── hubbardClass.h │ ├── kerkerSolverProblem.h │ ├── kerkerSolverProblemDevice.h │ ├── kerkerSolverProblemWrapper.def │ ├── kerkerSolverProblemWrapper.h │ ├── lapack_support.h │ ├── libraryMDI.h │ ├── linearAlgebraOperations.h │ ├── linearAlgebraOperationsCPU.h │ ├── linearAlgebraOperationsDevice.h │ ├── linearAlgebraOperationsDeviceKernels.h │ ├── linearAlgebraOperationsInternal.h │ ├── linearSolver.h │ ├── linearSolverCGDevice.h │ ├── linearSolverCGDeviceKernels.h │ ├── linearSolverDevice.h │ ├── linearSolverProblemDevice.h │ ├── meshGenUtils.h │ ├── meshMovement.h │ ├── meshMovementAffineTransform.h │ ├── meshMovementGaussian.h │ ├── mixingClass.h │ ├── molecularDynamicsClass.h │ ├── nonLinearSolver.h │ ├── nonlinearSolverFunction.h │ ├── nonlinearSolverProblem.h │ ├── nudgedElasticBandClass.h │ ├── oncvClass.h │ ├── operator.h │ ├── poissonSolverProblem.h │ ├── poissonSolverProblemDevice.h │ ├── poissonSolverProblemWrapper.def │ ├── poissonSolverProblemWrapper.h │ ├── process_grid.h │ ├── pseudoConverter.h │ ├── pseudoUtils.h │ ├── pseudopotentialBaseClass.h │ ├── runParameters.h │ ├── scalapack.templates.h │ ├── scalapackWrapper.h │ ├── solveVselfInBinsDevice.h │ ├── solveVselfInBinsDeviceKernels.h │ ├── sphericalHarmonicUtils.h │ ├── triangulationManager.h │ ├── vectorUtilities.h │ └── vselfBinsManager.h ├── indentationStandard/ │ ├── README │ ├── compile_clang_format │ ├── download_clang_format │ ├── indent-all │ └── indent_common.sh ├── postProcessing/ │ └── postprocessModules.py ├── pseudoConverters/ │ └── pseudoPotentialToDftfeConverter.cc ├── setupDevelopPetsc.sh ├── setupDevelopPetscMATRIX.sh ├── setupUser.sh ├── setupUserPetsc.sh ├── src/ │ ├── TransferBetweenMeshes/ │ │ ├── InterpolateCellWiseDataToPoints.cpp │ │ ├── InterpolateFromCellToLocalPoints.cpp │ │ ├── MapPointsToCells.t.cc │ │ └── TransferBetweenMeshesIncompatiblePartitioning.cpp │ ├── apiTest.cc │ ├── atom/ │ │ ├── AtomCenteredPseudoWavefunctionSpline.cpp │ │ ├── AtomCenteredSphericalFunctionBase.cc │ │ ├── AtomCenteredSphericalFunctionBessel.cc │ │ ├── AtomCenteredSphericalFunctionContainer.cc │ │ ├── AtomCenteredSphericalFunctionCoreDensitySpline.cc │ │ ├── AtomCenteredSphericalFunctionGaussian.cc │ │ ├── AtomCenteredSphericalFunctionLocalPotentialSpline.cc │ │ ├── AtomCenteredSphericalFunctionProjectorSpline.cc │ │ ├── AtomCenteredSphericalFunctionSinc.cc │ │ ├── AtomCenteredSphericalFunctionSpline.cc │ │ ├── AtomCenteredSphericalFunctionValenceDensitySpline.cc │ │ ├── AtomCenteredSphericalFunctionZOverR.cc │ │ ├── AtomPseudoWavefunctions.cc │ │ ├── AtomicCenteredNonLocalOperator.cc │ │ └── AtomicCenteredNonLocalOperatorKernelsDevice.cc │ ├── dft/ │ │ ├── applyHomogeneousDirichletBC.cc │ │ ├── applyMultipoleDirichletBC.cc │ │ ├── atomicRho.cc │ │ ├── charge.cc │ │ ├── computeAuxProjectedDensityMatrixFromPSI.cc │ │ ├── computeOutputDensityDirectionalDerivative.cc │ │ ├── createBinsSanityCheck.cc │ │ ├── density.cc │ │ ├── densityCalculator.cc │ │ ├── densityCalculatorDeviceKernels.cc │ │ ├── densityFirstOrderResponseCalculator.cc │ │ ├── densityFirstOrderResponseCalculatorDeviceKernels.cc │ │ ├── dft.cc │ │ ├── dft.inst.cc │ │ ├── dftd.cc │ │ ├── dos.cc │ │ ├── energyCalculator.cc │ │ ├── energyDensity.cc │ │ ├── expConfiningPotential.cpp │ │ ├── femUtilityFunctions.cc │ │ ├── fermiEnergy.cc │ │ ├── generateImageCharges.cc │ │ ├── initBoundaryConditions.cc │ │ ├── initCoreRho.cc │ │ ├── initElectronicFields.cc │ │ ├── initPseudoLocal.cc │ │ ├── initRho.cc │ │ ├── initUnmovedTriangulation.cc │ │ ├── initkPointData.cc │ │ ├── kerker.cc │ │ ├── kohnShamEigenSolve.cc │ │ ├── localizationLength.cc │ │ ├── locatenodes.cc │ │ ├── lowrankApproxScfDielectricMatrixInv.cc │ │ ├── lowrankApproxScfDielectricMatrixInvSpinPolarized.cc │ │ ├── moveAtoms.cc │ │ ├── moveMeshToAtoms.cc │ │ ├── pRefinedDoFHandler.cc │ │ ├── psiInitialGuess.cc │ │ ├── publicMethods.cc │ │ ├── restart.cc │ │ ├── solveBands.cc │ │ ├── solveNSCF.cc │ │ ├── solveVselfInBins.cc │ │ ├── solveVselfInBinsDevice.cc │ │ ├── solveVselfInBinsDeviceKernels.cc │ │ └── vselfBinsManager.cc │ ├── dftOperator/ │ │ ├── KohnShamDFTBaseOperator.cc │ │ ├── KohnShamDFTStandardEigenOperator.cc │ │ ├── KohnShamHamiltonianOperatorDeviceKernels.cc │ │ └── veffPrimeForLRDM.cc │ ├── dftfeWrapper.cc │ ├── excManager/ │ │ ├── AtomicBasisData.cpp │ │ ├── AuxDensityMatrixFE.cpp │ │ ├── ExcDFTPlusU.cpp │ │ ├── GaussianBasis.cpp │ │ ├── NNGGA.cc │ │ ├── NNLDA.cc │ │ ├── NNLLMGGA.cpp │ │ ├── SlaterBasis.cpp │ │ ├── excDensityGGAClass.cpp │ │ ├── excDensityLDAClass.cpp │ │ ├── excDensityLLMGGAClass.cpp │ │ ├── excManager.cpp │ │ ├── excManagerDeviceKernels.cc │ │ ├── excTauMGGAClass.cpp │ │ ├── exchangeCorrelationFunctionalEvaluatorCPU.cc │ │ ├── exchangeCorrelationFunctionalEvaluatorDevice.cc │ │ └── hubbardClass.cpp │ ├── force/ │ │ ├── configurationalForce.cc │ │ └── configurationalForceKernels.cc │ ├── geoOpt/ │ │ ├── geoOptCell.cc │ │ ├── geoOptIon.cc │ │ └── geometryOptimizationClass.cc │ ├── helmholtz/ │ │ ├── kerkerSolverProblem.cc │ │ ├── kerkerSolverProblemDevice.cc │ │ └── kerkerSolverProblemDevice.inst.cc │ ├── linAlg/ │ │ ├── elpaScalaManager.cc │ │ ├── linearAlgebraOperationsCPU.cc │ │ ├── linearAlgebraOperationsDevice.cc │ │ ├── linearAlgebraOperationsDeviceKernels.cc │ │ ├── linearAlgebraOperationsInternal.cc │ │ ├── linearAlgebraOperationsOpt.cc │ │ ├── mixingClass.cc │ │ ├── process_grid.cc │ │ ├── pseudoGS.cc │ │ ├── pseudoGSDevice.cc │ │ ├── rayleighRitzDevice.cc │ │ └── scalapackWrapper.cc │ ├── main.cc │ ├── matrixFree/ │ │ ├── MatrixFree.cc │ │ ├── MatrixFree.inst.cc │ │ ├── MatrixFreeDevice.cc │ │ ├── MatrixFreeDevice.cu.cc │ │ ├── MatrixFreeDevice.hip.cc │ │ ├── MatrixFreeDevice.inst.cc │ │ └── MatrixFreeDevice.sycl.cc │ ├── md/ │ │ └── molecularDynamicsClass.cc │ ├── mdi/ │ │ ├── MDIEngine.cpp │ │ ├── README.md │ │ └── libraryMDI.cpp │ ├── neb/ │ │ └── nudgedElasticBandClass.cc │ ├── poisson/ │ │ ├── MultiVectorPoissonLinearSolverProblem.cpp │ │ ├── poissonSolverProblem.cc │ │ ├── poissonSolverProblem.inst.cc │ │ ├── poissonSolverProblemDevice.cc │ │ └── poissonSolverProblemDevice.inst.cc │ ├── pseudo/ │ │ └── oncv/ │ │ ├── atomCenteredPostProcessing.cc │ │ └── oncvClass.cc │ ├── solvers/ │ │ ├── BFGSInverseDFTSolver.cpp │ │ ├── MultiVectorCGSolver.cpp │ │ ├── MultiVectorMinResSolver.cpp │ │ ├── cgSolvers/ │ │ │ ├── BFGSNonLinearSolver.cc │ │ │ ├── LBFGSNonLinearSolver.cc │ │ │ └── cgPRPNonLinearSolver.cc │ │ ├── dealiiLinearSolver.cc │ │ ├── dealiiLinearSolverProblem.cc │ │ ├── eigenSolver.cc │ │ ├── eigenSolvers/ │ │ │ ├── chebyshevOrthogonalizedSubspaceIterationSolver.cc │ │ │ └── chebyshevOrthogonalizedSubspaceIterationSolverDevice.cc │ │ ├── linearSolver.cc │ │ ├── linearSolverCGDevice.cc │ │ ├── linearSolverCGDeviceKernels.cc │ │ ├── linearSolverDevice.cc │ │ ├── linearSolverProblemDevice.cc │ │ ├── nonLinearSolver.cc │ │ └── nonlinearSolverProblem.cc │ ├── symmetry/ │ │ └── groupSymmetry.cc │ └── triangulation/ │ ├── meshMovement/ │ │ ├── meshMovement.cc │ │ ├── meshMovementAffineTransform.cc │ │ └── meshMovementGaussian.cc │ └── triangulationManager/ │ ├── generateMesh.cc │ ├── restartUtils.cc │ └── triangulationManager.cc ├── tests/ │ └── dft/ │ ├── allElectron/ │ │ ├── complex/ │ │ │ ├── CMakeLists.txt │ │ │ ├── silicon_01.mpirun=16.output │ │ │ ├── silicon_01.prm.in │ │ │ ├── silicon_01_b.mpirun=16.output │ │ │ ├── silicon_01_b.prm.in │ │ │ ├── silicon_coordinates.inp │ │ │ └── silicon_domainBoundingVectors.inp │ │ └── real/ │ │ ├── CMakeLists.txt │ │ ├── methane_01.mpirun=4.output │ │ ├── methane_01.mpirun=8.output │ │ ├── methane_01.prm.in │ │ ├── methane_01_b.mpirun=8.output │ │ ├── methane_01_b.prm.in │ │ ├── methane_coordinates.inp │ │ ├── methane_domainVectors.inp │ │ ├── oxgen_2neg.mpirun=16.output │ │ ├── oxgen_2neg.prm.in │ │ ├── oxygenMolecule_01.mpirun=4.output │ │ ├── oxygenMolecule_01.prm.in │ │ ├── oxygenMolecule_coordinates.inp │ │ ├── oxygenMolecule_domainVectors.inp │ │ ├── oxygen_2neg_coordinates.inp │ │ └── oxygen_2neg_domainVectors.inp │ └── pseudopotential/ │ ├── complex/ │ │ ├── 13-Al.LDA.upf │ │ ├── Al_ONCV_PBE-1.0.upf │ │ ├── Al_pd.upf │ │ ├── C.upf │ │ ├── CMakeLists.txt │ │ ├── C_ONCV_PBE-1.0.upf │ │ ├── Cu.upf │ │ ├── Fe.upf │ │ ├── Fe_ONCV_PBE-1.2.upf │ │ ├── Fe_ONCV_PBE-1.2_sg15.upf │ │ ├── Ge.upf │ │ ├── LGPSMD_coordinates.inp │ │ ├── LGPSMD_domainBoundingVectors.inp │ │ ├── LGPSMD_pseudo.inp │ │ ├── Li.upf │ │ ├── Mass.inp │ │ ├── Mg_ONCV_PBE-1.0.upf │ │ ├── MnFR.upf │ │ ├── N_ONCV_PBE-1.0.upf │ │ ├── P.upf │ │ ├── Pt.upf │ │ ├── S.upf │ │ ├── SiFR.upf │ │ ├── TiAl_coordinates.inp │ │ ├── TiAl_domainVectors.inp │ │ ├── TiAl_hubbard.inp │ │ ├── TiAl_hubbard.mpirun=32.output │ │ ├── TiAl_hubbard.prm.in │ │ ├── TiAl_hubbard_singlePrec.mpirun=32.output │ │ ├── TiAl_hubbard_singlePrec.prm.in │ │ ├── TiAl_pseudo.inp │ │ ├── Ti_pd.upf │ │ ├── bccFe_01_a.mpirun=8.output │ │ ├── bccFe_01_a.prm.in │ │ ├── bccFe_01_b.mpirun=8.output │ │ ├── bccFe_01_b.prm.in │ │ ├── bccFe_afm.mpirun=32.output │ │ ├── bccFe_afm.prm.in │ │ ├── bccFe_afm_coordinates.inp │ │ ├── bccFe_domainVectors.inp │ │ ├── bccFe_fm.mpirun=32.output │ │ ├── bccFe_fm.prm.in │ │ ├── bccFe_fm_b.mpirun=32.output │ │ ├── bccFe_fm_b.prm.in │ │ ├── bccFe_fm_coordinates.inp │ │ ├── bccFe_fm_coordinates_distorted.inp │ │ ├── bccFe_fm_scan.mpirun=32.output │ │ ├── bccFe_fm_scan.prm.in │ │ ├── bccFe_fm_scan_kerker.mpirun=32.output │ │ ├── bccFe_fm_scan_kerker.prm.in │ │ ├── bccFe_fm_scan_useLibxcFalse.mpirun=32.output │ │ ├── bccFe_fm_scan_useLibxcFalse.prm.in │ │ ├── bccFe_pseudo.inp │ │ ├── bccFe_pseudo_scan.inp │ │ ├── cubicAlONCV_coordinates.inp │ │ ├── cubicAlPrim_01.mpirun=4.output │ │ ├── cubicAlPrim_01.prm.in │ │ ├── cubicAlPrim_01_b.mpirun=4.output │ │ ├── cubicAlPrim_01_b.prm.in │ │ ├── cubicAlPrim_02.mpirun=8.output │ │ ├── cubicAlPrim_02.prm.in │ │ ├── cubicAlPrim_02_b.mpirun=8.output │ │ ├── cubicAlPrim_02_b.prm.in │ │ ├── cubicAl_coordinates.inp │ │ ├── cubicAl_domainBoundingVectors.inp │ │ ├── d3/ │ │ │ ├── CMakeLists.txt │ │ │ ├── d3_graphite.mpirun=24.output │ │ │ ├── d3_graphite.prm.in │ │ │ ├── graphite_coordinates.inp │ │ │ ├── graphite_domainVectors.inp │ │ │ └── pseudographite.inp │ │ ├── d4/ │ │ │ ├── CMakeLists.txt │ │ │ ├── d4_graphite.mpirun=24.output │ │ │ ├── d4_graphite.prm.in │ │ │ ├── graphite_coordinates.inp │ │ │ ├── graphite_domainVectors.inp │ │ │ └── pseudographite.inp │ │ ├── fccAl_01.mpirun=4.output │ │ ├── fccAl_01.mpirun=8.output │ │ ├── fccAl_01.prm.in │ │ ├── fccAl_02.mpirun=16.output │ │ ├── fccAl_02.prm.in │ │ ├── fccAl_02FullMassMatrix.mpirun=16.output │ │ ├── fccAl_02FullMassMatrix.prm.in │ │ ├── fccAl_02RChFSIFalse.mpirun=16.output │ │ ├── fccAl_02RChFSIFalse.prm.in │ │ ├── fccAl_02_c.mpirun=16.output │ │ ├── fccAl_02_c.prm.in │ │ ├── fccAl_02_d.mpirun=16.output │ │ ├── fccAl_02_d.prm.in │ │ ├── fccAl_02_e.mpirun=16.output │ │ ├── fccAl_02_e.prm.in │ │ ├── fccAl_03.mpirun=16.output │ │ ├── fccAl_03.prm.in │ │ ├── fccAl_04.mpirun=16.output │ │ ├── fccAl_04.prm.in │ │ ├── fccAl_05.mpirun=16.output │ │ ├── fccAl_05.prm.in │ │ ├── fccAl_coordinates.inp │ │ ├── fccAl_domainBoundingVectors.inp │ │ ├── fcc_feCuPt2_01_a.mpirun=8.output │ │ ├── fcc_feCuPt2_01_a.prm.in │ │ ├── fcc_feCuPt2_01_b.mpirun=8.output │ │ ├── fcc_feCuPt2_01_b.prm.in │ │ ├── fcc_feCuPt2_coordinates.inp │ │ ├── fcc_feCuPt2_domainVectors.inp │ │ ├── graphene_01.mpirun=4.output │ │ ├── graphene_01.prm.in │ │ ├── graphene_01_b.mpirun=16.output │ │ ├── graphene_01_b.prm.in │ │ ├── graphene_coordinates.inp │ │ ├── graphene_domainBoundingVectors.inp │ │ ├── hcpAlPrim_coordinates.inp │ │ ├── hcpAlPrim_domainBoundingVectors.inp │ │ ├── hcpMgPrim_01.mpirun=3.output │ │ ├── hcpMgPrim_01.mpirun=5.output │ │ ├── hcpMgPrim_01.prm.in │ │ ├── hcpMgPrim_01_b.mpirun=5.output │ │ ├── hcpMgPrim_01_b.prm.in │ │ ├── hcpMgPrim_01_c.mpirun=3.output │ │ ├── hcpMgPrim_01_c.mpirun=5.output │ │ ├── hcpMgPrim_01_c.prm.in │ │ ├── hcpMgPrim_01_d.mpirun=8.output │ │ ├── hcpMgPrim_01_d.prm.in │ │ ├── hcpMgPrim_01_e.mpirun=8.output │ │ ├── hcpMgPrim_01_e.prm.in │ │ ├── hcpMgPrim_02.mpirun=4.output │ │ ├── hcpMgPrim_02.mpirun=8.output │ │ ├── hcpMgPrim_02.prm.in │ │ ├── hcpMgPrim_02_b.mpirun=8.output │ │ ├── hcpMgPrim_02_b.prm.in │ │ ├── hcpMgPrim_02_c.mpirun=8.output │ │ ├── hcpMgPrim_02_c.prm.in │ │ ├── hcpMgPrim_02_d.mpirun=8.output │ │ ├── hcpMgPrim_02_d.prm.in │ │ ├── hcpMgPrim_03.mpirun=3.output │ │ ├── hcpMgPrim_03.mpirun=5.output │ │ ├── hcpMgPrim_03.prm.in │ │ ├── hcpMgPrim_04.mpirun=4.output │ │ ├── hcpMgPrim_04.mpirun=8.output │ │ ├── hcpMgPrim_04.prm.in │ │ ├── hcpMgPrim_04_b.mpirun=4.output │ │ ├── hcpMgPrim_04_b.mpirun=8.output │ │ ├── hcpMgPrim_04_b.prm.in │ │ ├── hcpMgPrim_05.mpirun=3.output │ │ ├── hcpMgPrim_05.mpirun=5.output │ │ ├── hcpMgPrim_05.prm.in │ │ ├── hcpMgPrim_06.mpirun=11.output │ │ ├── hcpMgPrim_06.mpirun=7.output │ │ ├── hcpMgPrim_06.prm.in │ │ ├── hcpMgPrim_06_b.mpirun=11.output │ │ ├── hcpMgPrim_06_b.mpirun=7.output │ │ ├── hcpMgPrim_06_b.prm.in │ │ ├── hcpMgPrim_07.mpirun=8.output │ │ ├── hcpMgPrim_07.prm.in │ │ ├── hcpMgPrim_07_b.mpirun=8.output │ │ ├── hcpMgPrim_07_b.prm.in │ │ ├── hcpMgPrim_coordinates.inp │ │ ├── hcpMgPrim_domainBoundingVectors.inp │ │ ├── kPoint2x2x2File │ │ ├── mdLGPSNVE_01.mpirun=32.output │ │ ├── mdLGPSNVE_01.prm.in │ │ ├── mdLGPSNVE_02.mpirun=32.output │ │ ├── mdLGPSNVE_02.prm.in │ │ ├── mnsi_coordinates.inp │ │ ├── mnsi_domainVectors.inp │ │ ├── mnsi_ncsoc.mpirun=32.output │ │ ├── mnsi_ncsoc.prm.in │ │ ├── mnsi_pseudo.inp │ │ ├── nitrogenMolecule_02.mpirun=10.output │ │ ├── nitrogenMolecule_02.prm.in │ │ ├── nitrogenMolecule_coordinates2.inp │ │ ├── nitrogenMolecule_domainVectors.inp │ │ ├── nitrogenMolecule_relaxationFlags.inp │ │ ├── pseudoAlKB.inp │ │ ├── pseudoAlONCV.inp │ │ ├── pseudoCarbon.inp │ │ ├── pseudoMgONCV.inp │ │ ├── pseudoNGGA.inp │ │ ├── pseudo_bccFe_01.inp │ │ └── pseudo_feCuPt2.inp │ └── real/ │ ├── 13-Al.LDA.upf │ ├── Al.upf │ ├── AlNLCC.upf │ ├── Al_ONCV_PBE-1.0.upf │ ├── CMakeLists.txt │ ├── CNLCC.upf │ ├── C_ONCV_PBE-1.2_sg15.upf │ ├── H.upf │ ├── H3NEB_coordinates.inp │ ├── H3NEB_domainBoundingVectors.inp │ ├── H3NEB_ionRelaxFlags.inp │ ├── H3NEB_pseudo.inp │ ├── HNLCC.upf │ ├── H_ONCV_PBE-1.2_sg15.upf │ ├── Kr.upf │ ├── Mass.inp │ ├── Mg_ONCV_PBE-1.0.upf │ ├── N2_Mass.inp │ ├── N_ONCV_PBE-1.0.upf │ ├── Ni_pd.upf │ ├── Pt3Ni_coordinates.inp │ ├── Pt3Ni_domainVectors.inp │ ├── Pt3Ni_hubbard.inp │ ├── Pt3Ni_hubbard_spin.mpirun=32.output │ ├── Pt3Ni_hubbard_spin.prm.in │ ├── Pt3Ni_hubbard_spin_singlePrec.mpirun=32.output │ ├── Pt3Ni_hubbard_spin_singlePrec.prm.in │ ├── Pt3Ni_pseudo.inp │ ├── Pt_pd.upf │ ├── aluminumMD_coordinates.inp │ ├── aluminumMD_domainBoundingVectors.inp │ ├── aluminumMD_pseudo.inp │ ├── aluminumSingleAtom_01.mpirun=3.output │ ├── aluminumSingleAtom_01.mpirun=4.output │ ├── aluminumSingleAtom_01.prm.in │ ├── aluminumSingleAtom_01_b.mpirun=4.output │ ├── aluminumSingleAtom_01_b.prm.in │ ├── aluminumSingleAtom_01_b_coordinates.inp │ ├── aluminumSingleAtom_01_b_domainBoundingVectors.inp │ ├── aluminumSingleAtom_coordinates.inp │ ├── aluminumSingleAtom_domainBoundingVectors.inp │ ├── d3/ │ │ ├── CMakeLists.txt │ │ ├── d3_kryptondimer.mpirun=12.output │ │ ├── d3_kryptondimer.prm.in │ │ ├── kryptonDimer_coordinates.inp │ │ ├── kryptonDimer_domainVectors.inp │ │ ├── kryptonDimer_relaxationFlags.inp │ │ └── pseudoKr.inp │ ├── d4/ │ │ ├── CMakeLists.txt │ │ ├── d4_kryptondimer.mpirun=12.output │ │ ├── d4_kryptondimer.prm.in │ │ ├── kryptonDimer_coordinates.inp │ │ ├── kryptonDimer_domainVectors.inp │ │ ├── kryptonDimer_relaxationFlags.inp │ │ └── pseudoKr.inp │ ├── fccAlPert_01.mpirun=24.output │ ├── fccAlPert_01.prm.in │ ├── fccAlPert_01_b.mpirun=24.output │ ├── fccAlPert_01_b.prm.in │ ├── fccAlPert_01_c.mpirun=24.output │ ├── fccAlPert_01_c.prm.in │ ├── fccAlPert_01_d.mpirun=24.output │ ├── fccAlPert_01_d.prm.in │ ├── fccAlPert_coordinates.inp │ ├── fccAlPert_domainBoundingVectors.inp │ ├── hcpAlPrim_coordinates.inp │ ├── hcpAlPrim_domainBoundingVectors.inp │ ├── hcpMgPrim_01.mpirun=3.output │ ├── hcpMgPrim_01.mpirun=5.output │ ├── hcpMgPrim_01.prm.in │ ├── hcpMgPrim_01_b.mpirun=5.output │ ├── hcpMgPrim_01_b.prm.in │ ├── hcpMgPrim_01_c.mpirun=16.output │ ├── hcpMgPrim_01_c.mpirun=8.output │ ├── hcpMgPrim_01_c.prm.in │ ├── hcpMgPrim_01_d.mpirun=12.output │ ├── hcpMgPrim_01_d.mpirun=8.output │ ├── hcpMgPrim_01_d.prm.in │ ├── hcpMgPrim_01_g.mpirun=8.output │ ├── hcpMgPrim_01_g.prm.in │ ├── hcpMgPrim_01_h.mpirun=5.output │ ├── hcpMgPrim_01_h.prm.in │ ├── hcpMgPrim_01_l.mpirun=8.output │ ├── hcpMgPrim_01_l.prm.in │ ├── hcpMgPrim_01_s.mpirun=5.output │ ├── hcpMgPrim_01_s.prm.in │ ├── hcpMgPrim_01_t.mpirun=3.output │ ├── hcpMgPrim_01_t.prm.in │ ├── hcpMgPrim_02.mpirun=3.output │ ├── hcpMgPrim_02.mpirun=5.output │ ├── hcpMgPrim_02.prm.in │ ├── hcpMgPrim_02_b.mpirun=3.output │ ├── hcpMgPrim_02_b.mpirun=5.output │ ├── hcpMgPrim_02_b.prm.in │ ├── hcpMgPrim_03.mpirun=5.output │ ├── hcpMgPrim_03.mpirun=8.output │ ├── hcpMgPrim_03.prm.in │ ├── hcpMgPrim_03_b.mpirun=5.output │ ├── hcpMgPrim_03_b.mpirun=8.output │ ├── hcpMgPrim_03_b.prm.in │ ├── hcpMgPrim_03_c.mpirun=12.output │ ├── hcpMgPrim_03_c.mpirun=8.output │ ├── hcpMgPrim_03_c.prm.in │ ├── hcpMgPrim_03_d.mpirun=8.output │ ├── hcpMgPrim_03_d.prm.in │ ├── hcpMgPrim_03_e.mpirun=5.output │ ├── hcpMgPrim_03_e.prm.in │ ├── hcpMgPrim_05.mpirun=8.output │ ├── hcpMgPrim_05.prm.in │ ├── hcpMgPrim_05_b.mpirun=8.output │ ├── hcpMgPrim_05_b.prm.in │ ├── hcpMgPrim_coordinates.inp │ ├── hcpMgPrim_domainBoundingVectors.inp │ ├── mdAlNVE_01.mpirun=16.output │ ├── mdAlNVE_01.prm.in │ ├── mdAlNVT_01.mpirun=16.output │ ├── mdAlNVT_01.prm.in │ ├── mdAlNVT_02.mpirun=16.output │ ├── mdAlNVT_02.prm.in │ ├── methane_coordinates.inp │ ├── methane_domainVectors.inp │ ├── methane_scan.mpirun=8.output │ ├── methane_scan.prm.in │ ├── methanepsp_01.mpirun=8.output │ ├── methanepsp_01.prm.in │ ├── methanepsp_01_b.mpirun=8.output │ ├── methanepsp_01_b.prm.in │ ├── nebH3.mpirun=16.output │ ├── nebH3.prm.in │ ├── nebH3FullMassMatrix.mpirun=16.output │ ├── nebH3FullMassMatrix.prm.in │ ├── nebH3RChFSIFalse.mpirun=16.output │ ├── nebH3RChFSIFalse.prm.in │ ├── nitrogenAtomCharged_01.mpirun=10.output │ ├── nitrogenAtomCharged_01.prm.in │ ├── nitrogenAtom_coordinates.inp │ ├── nitrogenAtom_domainVectors.inp │ ├── nitrogenMolecule02_d/ │ │ └── optRestart/ │ │ ├── cycle.chk │ │ └── cycle0/ │ │ ├── ionRelax/ │ │ │ ├── step.chk │ │ │ ├── step.chk.old │ │ │ └── step4/ │ │ │ ├── atomsCartCoordCurrent.chk │ │ │ ├── domainBoundingVectorsCurrent.chk │ │ │ ├── ionRelax.chk │ │ │ └── maxForce.chk │ │ └── status.chk │ ├── nitrogenMolecule_01.mpirun=10.output │ ├── nitrogenMolecule_01.mpirun=13.output │ ├── nitrogenMolecule_01.prm.in │ ├── nitrogenMolecule_02.mpirun=10.output │ ├── nitrogenMolecule_02.prm.in │ ├── nitrogenMolecule_02_b.mpirun=16.output │ ├── nitrogenMolecule_02_b.prm.in │ ├── nitrogenMolecule_02_c.mpirun=16.output │ ├── nitrogenMolecule_02_c.prm.in │ ├── nitrogenMolecule_02_d.mpirun=16.output │ ├── nitrogenMolecule_02_d.prm.in │ ├── nitrogenMolecule_02_e.mpirun=16.output │ ├── nitrogenMolecule_02_e.prm.in │ ├── nitrogenMolecule_02_erestart.mpirun=16.output │ ├── nitrogenMolecule_02_erestart.prm.in │ ├── nitrogenMolecule_03.mpirun=10.output │ ├── nitrogenMolecule_03.prm.in │ ├── nitrogenMolecule_03_b.mpirun=10.output │ ├── nitrogenMolecule_03_b.prm.in │ ├── nitrogenMolecule_03_c.mpirun=10.output │ ├── nitrogenMolecule_03_c.prm.in │ ├── nitrogenMolecule_03_d.mpirun=10.output │ ├── nitrogenMolecule_03_d.prm.in │ ├── nitrogenMolecule_03_e.mpirun=10.output │ ├── nitrogenMolecule_03_e.prm.in │ ├── nitrogenMolecule_03_g.mpirun=10.output │ ├── nitrogenMolecule_03_g.prm.in │ ├── nitrogenMolecule_03_l.mpirun=10.output │ ├── nitrogenMolecule_03_l.prm.in │ ├── nitrogenMolecule_coordinates.inp │ ├── nitrogenMolecule_coordinates2.inp │ ├── nitrogenMolecule_disp_coordinates.inp │ ├── nitrogenMolecule_domainVectors.inp │ ├── nitrogenMolecule_md.mpirun=16.output │ ├── nitrogenMolecule_md.prm.in │ ├── nitrogenMolecule_mdrestart.mpirun=16.output │ ├── nitrogenMolecule_mdrestart.prm.in │ ├── nitrogenMolecule_relaxationFlags.inp │ ├── pseudoAlKB.inp │ ├── pseudoAlNLCC.inp │ ├── pseudoAlONCV.inp │ ├── pseudoMethaneNLCC.inp │ ├── pseudoMethaneSCAN.inp │ ├── pseudoMgONCV.inp │ ├── pseudoNGGA.inp │ ├── testDataTransfer.mpirun=8.output │ ├── testDataTransfer.prm.in │ ├── testMultiVectorPoissonSolver.mpirun=8.output │ └── testMultiVectorPoissonSolver.prm.in ├── testsGPU/ │ └── pseudopotential/ │ ├── complex/ │ │ ├── Al_pd.upf │ │ ├── As_sr.upf │ │ ├── Be_ONCV_PBE-1.2.upf │ │ ├── Cu.upf │ │ ├── Fe.upf │ │ ├── Fe_ONCV_PBE-1.2_sg15.upf │ │ ├── Ga_sr.upf │ │ ├── Mg_ONCV_PBE-1.0.upf │ │ ├── Pt.upf │ │ ├── TiAl_coordinates.inp │ │ ├── TiAl_domainVectors.inp │ │ ├── TiAl_hubbard.inp │ │ ├── TiAl_pseudo.inp │ │ ├── Ti_pd.upf │ │ ├── accuracyBenchmarks/ │ │ │ ├── outputBccFe_pdos │ │ │ ├── outputBccFe_relax │ │ │ ├── outputBccFe_relaxFullMassMatrix │ │ │ ├── outputBccFe_scan │ │ │ ├── outputBccFe_scan_kerker │ │ │ ├── outputBccFe_scan_useLibxcFalse │ │ │ ├── outputBccFe_scf │ │ │ ├── outputBccFe_scfConstraintMag │ │ │ ├── outputBe │ │ │ ├── outputFeCuPt2_pdos │ │ │ ├── outputFeCuPt2_scf │ │ │ ├── outputFeCuPt2_scf_interMediateQuadRule │ │ │ ├── outputGaAs │ │ │ ├── outputGaAs_bands │ │ │ ├── outputMg2x_1 │ │ │ ├── outputMg2x_10 │ │ │ ├── outputMg2x_2 │ │ │ ├── outputMg2x_3 │ │ │ ├── outputMg2x_4 │ │ │ ├── outputMg2x_5 │ │ │ ├── outputMg2x_6 │ │ │ ├── outputMg2x_7 │ │ │ ├── outputMg2x_8 │ │ │ ├── outputMg2x_9 │ │ │ ├── outputTiAl_hubbard │ │ │ └── outputTiAl_hubbard_mixedPrec_mpi6 │ │ ├── bccFe_coordinates.inp │ │ ├── bccFe_coordinates_distorted.inp │ │ ├── bccFe_domainVectors.inp │ │ ├── coordinatesBe.inp │ │ ├── coordinatesGaAs.inp │ │ ├── coordinatesMg2x.inp │ │ ├── coordinatesMg2x_spin.inp │ │ ├── diffScript │ │ ├── domainVectorsBe.inp │ │ ├── domainVectorsGaAs.inp │ │ ├── domainVectorsMg2x.inp │ │ ├── domainVectorsMg2x_2.inp │ │ ├── fcc_feCuPt2_coordinates.inp │ │ ├── fcc_feCuPt2_domainVectors.inp │ │ ├── jobscripts/ │ │ │ ├── auroraJobScript6Tasks6GPUs.sh │ │ │ ├── frontierJobScript6GCDs6MPITasks.sh │ │ │ ├── matrixlabgpu18Tasks6GPUs.slurm │ │ │ └── perlmutter.slurm │ │ ├── kPointFileGaAs.inp │ │ ├── parameterFileBccFe_pdos.prm │ │ ├── parameterFileBccFe_relax.prm │ │ ├── parameterFileBccFe_relaxFullMassMatrix.prm │ │ ├── parameterFileBccFe_scan.prm │ │ ├── parameterFileBccFe_scan_kerker.prm │ │ ├── parameterFileBccFe_scan_useLibxcFalse.prm │ │ ├── parameterFileBccFe_scf.prm │ │ ├── parameterFileBccFe_scfConstraintMag.prm │ │ ├── parameterFileBe.prm │ │ ├── parameterFileFeCuPt2_pdos.prm │ │ ├── parameterFileFeCuPt2_scf.prm │ │ ├── parameterFileFeCuPt2_scf_interMediateQuadRule.prm │ │ ├── parameterFileGaAs.prm │ │ ├── parameterFileGaAs_BANDS.prm │ │ ├── parameterFileMg2x_1.prm │ │ ├── parameterFileMg2x_10.prm │ │ ├── parameterFileMg2x_2.prm │ │ ├── parameterFileMg2x_3.prm │ │ ├── parameterFileMg2x_4.prm │ │ ├── parameterFileMg2x_5.prm │ │ ├── parameterFileMg2x_6.prm │ │ ├── parameterFileMg2x_7.prm │ │ ├── parameterFileMg2x_8.prm │ │ ├── parameterFileMg2x_9.prm │ │ ├── parameterFileTiAl.prm │ │ ├── parameterFileTiAl_mixedPrec.prm │ │ ├── pseudoBe.inp │ │ ├── pseudoGaAs.inp │ │ ├── pseudoMg.inp │ │ ├── pseudo_bccFe.inp │ │ ├── pseudo_bccFe_scan.inp │ │ └── pseudo_feCuPt2.inp │ └── real/ │ ├── Al.upf │ ├── Be_ONCV_PBE-1.2.upf │ ├── Input_MD_0.prm │ ├── Input_MD_1.prm │ ├── Input_MD_2.prm │ ├── La.upf │ ├── Li.upf │ ├── Mass.inp │ ├── Mg_ONCV_PBE-1.0.upf │ ├── N_ONCV_PBE-1.0.upf │ ├── Ni_pd.upf │ ├── O.upf │ ├── Pt3Ni_coordinates.inp │ ├── Pt3Ni_domainVectors.inp │ ├── Pt3Ni_hubbard.inp │ ├── Pt3Ni_hubbard_spin.prm │ ├── Pt3Ni_hubbard_spin_mixedPrec.prm │ ├── Pt3Ni_pseudo.inp │ ├── Pt_pd.upf │ ├── Re.upf │ ├── S.upf │ ├── Te.upf │ ├── Zr.upf │ ├── accuracyBenchmarks/ │ │ ├── outputBe │ │ ├── outputLLZO │ │ ├── outputMg2x_1 │ │ ├── outputMg2x_10 │ │ ├── outputMg2x_11 │ │ ├── outputMg2x_12 │ │ ├── outputMg2x_13 │ │ ├── outputMg2x_14 │ │ ├── outputMg2x_15 │ │ ├── outputMg2x_17 │ │ ├── outputMg2x_1_spin_gpu │ │ ├── outputMg2x_2 │ │ ├── outputMg2x_2_spin_gpu │ │ ├── outputMg2x_3 │ │ ├── outputMg2x_4 │ │ ├── outputMg2x_5 │ │ ├── outputMg2x_6 │ │ ├── outputMg2x_7 │ │ ├── outputMg2x_8 │ │ ├── outputMg2x_9 │ │ ├── outputN2_1 │ │ ├── outputN2_2 │ │ ├── outputN2_3 │ │ ├── outputN2_4 │ │ ├── outputN2_5 │ │ ├── outputPt3Ni_hubbard_spin │ │ ├── outputPt3Ni_hubbard_spin_mixedPrec │ │ ├── outputReS2 │ │ ├── outputReS2FullMassMatrix │ │ ├── output_MD_0 │ │ ├── output_MD_1 │ │ └── output_MD_2 │ ├── aluminumMD_coordinates.inp │ ├── aluminumMD_domainBoundingVectors.inp │ ├── aluminumMD_pseudo.inp │ ├── coordinates.inp │ ├── coordinatesBe.inp │ ├── coordinatesMg2x.inp │ ├── coordinatesMg2x_spin.inp │ ├── coordinates_LLZO.inp │ ├── coordinates_ReS2.inp │ ├── diffScript │ ├── domainVectors.inp │ ├── domainVectorsBe.inp │ ├── domainVectorsMg2x.inp │ ├── domainVectors_LLZO.inp │ ├── domainVectors_ReS2.inp │ ├── jobscripts/ │ │ ├── auroraJobScript18Tasks18GPUs.sh │ │ ├── auroraJobScript6Tasks6GPUs.sh │ │ ├── frontierJobScript18GCDs18MPITasks.sh │ │ ├── frontierJobScript6GCDs6MPITasks.sh │ │ ├── matrixlabgpu18Tasks6GPUs.slurm │ │ ├── perlmutter18Tasks18GPUs.slurm │ │ └── perlmutter6Tasks6GPUs.slurm │ ├── parameterFileBe.prm │ ├── parameterFileMg2x_1.prm │ ├── parameterFileMg2x_10.prm │ ├── parameterFileMg2x_11.prm │ ├── parameterFileMg2x_12.prm │ ├── parameterFileMg2x_13.prm │ ├── parameterFileMg2x_14.prm │ ├── parameterFileMg2x_15.prm │ ├── parameterFileMg2x_17.prm │ ├── parameterFileMg2x_1_spingpu.prm │ ├── parameterFileMg2x_2.prm │ ├── parameterFileMg2x_2_spingpu.prm │ ├── parameterFileMg2x_3.prm │ ├── parameterFileMg2x_4.prm │ ├── parameterFileMg2x_5.prm │ ├── parameterFileMg2x_6.prm │ ├── parameterFileMg2x_7.prm │ ├── parameterFileMg2x_8.prm │ ├── parameterFileMg2x_9.prm │ ├── parameterFileN2_1.prm │ ├── parameterFileN2_2.prm │ ├── parameterFileN2_3.prm │ ├── parameterFileN2_4.prm │ ├── parameterFileN2_5.prm │ ├── parameterFile_LLZO.prm │ ├── parameterFile_ReS2.prm │ ├── parameterFile_ReS2FullMassMatrix.prm │ ├── pseudo.inp │ ├── pseudoBe.inp │ ├── pseudoMg.inp │ ├── pseudo_LLZO.inp │ └── pseudo_ReS2.inp ├── utils/ │ ├── BLASWrapperDevice.cc │ ├── BLASWrapperDevice.inst.cc │ ├── BLASWrapperDeviceKernels.cc │ ├── BLASWrapperHost.cc │ ├── Cell.t.cc │ ├── DeviceAPICalls.cu.cc │ ├── DeviceAPICalls.hip.cc │ ├── DeviceAPICalls.sycl.cc │ ├── DeviceDirectCCLWrapper.cc │ ├── DeviceKernelsGeneric.cc │ ├── Exceptions.cc │ ├── FEBasisOperations.cc │ ├── FEBasisOperationsKernels.cc │ ├── FEBasisOperationsKernelsInternalDevice.cc │ ├── FEBasisOperationsKernelsInternalHost.cc │ ├── FECell.t.cc │ ├── FiniteDifference.cc │ ├── MPICommunicatorP2P.cc │ ├── MPICommunicatorP2PKernels.cc │ ├── MPICommunicatorP2PKernelsDevice.cc │ ├── MPIPatternP2P.cc │ ├── MPIRequestersNBX.cc │ ├── MPIWriteOnFile.cpp │ ├── MemoryManager.cc │ ├── MemoryTransferKernelsDevice.cc │ ├── NodalData.cpp │ ├── PeriodicTable.cc │ ├── QuadDataCompositeWrite.cpp │ ├── RTreeBox.t.cc │ ├── RTreePoint.t.cc │ ├── SphericalFunctionUtil.cpp │ ├── StringOperations.cpp │ ├── constraintMatrixInfo.cc │ ├── constraintMatrixInfoDevice.cc │ ├── constraintMatrixInfoDeviceKernels.cc │ ├── dftParameters.cc │ ├── dftUtils.cc │ ├── fileReaders.cc │ ├── functionalTests/ │ │ ├── testDataTransfer.cpp │ │ └── testMultiVectorCGForPoisson.cpp │ ├── pseudoConverter.cc │ ├── runParameters.cc │ └── vectorTools/ │ └── vectorUtilities.cc └── version
SYMBOL INDEX (1265 symbols across 374 files)
FILE: include/AtomCenteredPseudoWavefunctionSpline.h
function namespace (line 37) | namespace dftfe
FILE: include/AtomCenteredSphericalFunctionBase.h
function namespace (line 27) | namespace dftfe
FILE: include/AtomCenteredSphericalFunctionBessel.h
function namespace (line 30) | namespace dftfe
FILE: include/AtomCenteredSphericalFunctionContainer.h
function namespace (line 34) | namespace dftfe
FILE: include/AtomCenteredSphericalFunctionCoreDensitySpline.h
function namespace (line 37) | namespace dftfe
FILE: include/AtomCenteredSphericalFunctionGaussian.h
function namespace (line 30) | namespace dftfe
FILE: include/AtomCenteredSphericalFunctionLocalPotentialSpline.h
function namespace (line 37) | namespace dftfe
FILE: include/AtomCenteredSphericalFunctionProjectorSpline.h
function namespace (line 37) | namespace dftfe
FILE: include/AtomCenteredSphericalFunctionSinc.h
function namespace (line 30) | namespace dftfe
FILE: include/AtomCenteredSphericalFunctionSpline.h
function namespace (line 37) | namespace dftfe
FILE: include/AtomCenteredSphericalFunctionValenceDensitySpline.h
function namespace (line 37) | namespace dftfe
FILE: include/AtomCenteredSphericalFunctionZOverR.h
function namespace (line 33) | namespace dftfe
FILE: include/AtomPseudoWavefunctions.h
function namespace (line 43) | namespace dftfe
FILE: include/AtomicBasis.h
function class (line 30) | class AtomicBasis
FILE: include/AtomicBasisData.h
function namespace (line 12) | namespace dftfe
FILE: include/AtomicCenteredNonLocalOperator.h
type class (line 47) | enum class
type class (line 54) | enum class
FILE: include/AtomicCenteredNonLocalOperatorKernelsDevice.h
function namespace (line 28) | namespace dftfe
FILE: include/AuxDensityMatrix.h
type class (line 18) | enum class
function WfcDescriptorDataAttributes (line 32) | enum class WfcDescriptorDataAttributes
FILE: include/AuxDensityMatrixFE.h
function namespace (line 12) | namespace dftfe
FILE: include/BFGSNonLinearSolver.h
function namespace (line 24) | namespace dftfe
FILE: include/BLASWrapper.h
function tensorOpDataType (line 723) | enum class tensorOpDataType
FILE: include/Cell.h
function namespace (line 33) | namespace dftfe
FILE: include/CompositeData.h
function namespace (line 26) | namespace dftfe
FILE: include/DataTypeOverloads.h
function namespace (line 23) | namespace dftfe
FILE: include/DeviceAPICalls.h
function namespace (line 10) | namespace dftfe
FILE: include/DeviceDataTypeOverloads.cu.h
function namespace (line 26) | namespace dftfe
FILE: include/DeviceDataTypeOverloads.hip.h
function namespace (line 26) | namespace dftfe
FILE: include/DeviceDataTypeOverloads.sycl.h
function namespace (line 25) | namespace dftfe
FILE: include/DeviceKernelLauncherHelpers.h
function namespace (line 25) | namespace dftfe
function namespace (line 38) | namespace dftfe
function namespace (line 51) | namespace dftfe
FILE: include/DeviceTypeConfig.cu.h
function namespace (line 22) | namespace dftfe
FILE: include/DeviceTypeConfig.hip.h
function namespace (line 23) | namespace dftfe
FILE: include/DeviceTypeConfig.sycl.h
function namespace (line 28) | namespace dftfe
FILE: include/DeviceTypeConfigHalfPrec.cu.h
function namespace (line 22) | namespace dftfe
function __device_bfloat162 (line 121) | inline __device_bfloat162 *
function __device_bfloat162 (line 127) | inline const __device_bfloat162 *
FILE: include/DeviceTypeConfigHalfPrec.hip.h
function namespace (line 23) | namespace dftfe
function __device_bfloat162 (line 124) | inline __device_bfloat162 *
function __device_bfloat162 (line 130) | inline const __device_bfloat162 *
FILE: include/DeviceTypeConfigHalfPrec.sycl.h
function namespace (line 27) | namespace utils
FILE: include/ExcDFTPlusU.h
function namespace (line 25) | namespace dftfe
FILE: include/ExcSSDFunctionalBaseClass.h
type class (line 27) | enum class
type class (line 44) | enum class
type class (line 57) | enum class
FILE: include/ExcSSDFunctionalBaseClass.t.cc
type dftfe (line 22) | namespace dftfe
function ExcFamilyType (line 53) | ExcFamilyType
function densityFamilyType (line 60) | densityFamilyType
FILE: include/Exceptions.h
function namespace (line 124) | namespace dftfe
FILE: include/Exceptions.t.cc
type dftfe (line 2) | namespace dftfe
type utils (line 4) | namespace utils
function throwException (line 7) | void
FILE: include/FEBasisOperations.h
function namespace (line 29) | namespace basis
function class (line 86) | class FEBasisOperations
FILE: include/FEBasisOperationsKernelsInternal.h
function namespace (line 29) | namespace dftfe
FILE: include/FECell.h
function namespace (line 31) | namespace dftfe
FILE: include/FiniteDifference.h
function namespace (line 7) | namespace dftfe
FILE: include/GaussianBasis.h
function namespace (line 31) | namespace dftfe
FILE: include/InterpolateCellWiseDataToPoints.h
function namespace (line 34) | namespace dftfe
FILE: include/InterpolateFromCellToLocalPoints.h
function namespace (line 32) | namespace dftfe
FILE: include/KohnShamDFTBaseOperator.h
function namespace (line 32) | namespace dftfe
FILE: include/KohnShamDFTOperatorKernels.h
function namespace (line 29) | namespace dftfe
FILE: include/KohnShamDFTStandardEigenOperator.h
function namespace (line 32) | namespace dftfe
FILE: include/LBFGSNonLinearSolver.h
function namespace (line 24) | namespace dftfe
FILE: include/MDIEngine.h
function namespace (line 27) | namespace dftfe
FILE: include/MPICommunicatorP2P.h
function namespace (line 45) | namespace mpi
FILE: include/MPICommunicatorP2PKernels.h
function namespace (line 33) | namespace dftfe
FILE: include/MPIPatternP2P.t.cc
type dftfe (line 34) | namespace dftfe
type utils (line 36) | namespace utils
type mpi (line 38) | namespace mpi
function getAllOwnedRanges (line 42) | void
function getGhostProcIdToLocalGhostIndicesMap (line 72) | void
function checkContiguity (line 142) | bool
type RangeMetaData (line 158) | struct RangeMetaData
function compareRangeMetaData (line 165) | bool
function getOverlappingRangeIds (line 173) | std::vector<dftfe::uInt>
function MPI_Comm (line 834) | const MPI_Comm &
FILE: include/MPIRequestersBase.h
function namespace (line 26) | namespace dftfe
FILE: include/MPIRequestersNBX.h
function namespace (line 31) | namespace dftfe
FILE: include/MPITags.h
function namespace (line 31) | namespace dftfe
FILE: include/MPIWriteOnFile.h
function namespace (line 27) | namespace dftfe
FILE: include/MapPointsToCells.h
function namespace (line 34) | namespace dftfe
FILE: include/MatrixFree.h
function namespace (line 37) | namespace dftfe
FILE: include/MatrixFreeDevice.h
function namespace (line 33) | namespace dftfe
FILE: include/MatrixFreeWrapper.h
function namespace (line 31) | namespace dftfe
FILE: include/MemoryManager.h
function namespace (line 8) | namespace dftfe
FILE: include/MemorySpaceType.h
function namespace (line 25) | namespace dftfe
FILE: include/MemoryStorage.h
type ValueType (line 51) | typedef ValueType *pointer;
type ValueType (line 52) | typedef ValueType &reference;
type ValueType (line 53) | typedef const ValueType &const_reference;
type ValueType (line 54) | typedef ValueType *iterator;
type ValueType (line 55) | typedef const ValueType *const_iterator;
FILE: include/MemoryStorage.t.cc
type dftfe (line 25) | namespace dftfe
type utils (line 27) | namespace utils
function ValueType (line 226) | ValueType *
function ValueType (line 232) | const ValueType *
function memoryStorageFromSTL (line 437) | MemoryStorage<ValueType, memorySpaceDst>
FILE: include/MemoryTransfer.h
function namespace (line 27) | namespace dftfe
FILE: include/MemoryTransfer.t.cc
type dftfe (line 26) | namespace dftfe
type utils (line 28) | namespace utils
FILE: include/MemoryTransferKernelsDevice.h
function namespace (line 27) | namespace dftfe
FILE: include/MultiVector.t.cc
type dftfe (line 24) | namespace dftfe
type linearAlgebra (line 26) | namespace linearAlgebra
function ValueType (line 505) | ValueType *
function ValueType (line 512) | const ValueType *
function createMultiVectorFromDealiiPartitioner (line 820) | void
FILE: include/MultiVectorCGSolver.h
function namespace (line 20) | namespace dftfe
FILE: include/MultiVectorLinearSolverProblem.h
function namespace (line 24) | namespace dftfe
FILE: include/MultiVectorMinResSolver.h
function namespace (line 19) | namespace dftfe
FILE: include/MultiVectorPoissonLinearSolverProblem.h
function namespace (line 25) | namespace dftfe
FILE: include/NNLDA.h
function namespace (line 7) | namespace dftfe
FILE: include/NNLLMGGA.h
function namespace (line 7) | namespace dftfe
FILE: include/NodalData.h
function namespace (line 12) | namespace dftfe
FILE: include/OptimizedIndexSet.h
function namespace (line 27) | namespace dftfe
FILE: include/OptimizedIndexSet.t.cc
type dftfe (line 28) | namespace dftfe
type utils (line 30) | namespace utils
FILE: include/PeriodicTable.h
function namespace (line 28) | namespace dftfe
FILE: include/QuadDataCompositeWrite.h
function namespace (line 9) | namespace dftfe
FILE: include/RTreeBox.h
function namespace (line 35) | namespace dftfe
FILE: include/RTreePoint.h
function namespace (line 36) | namespace dftfe
FILE: include/SlaterBasis.h
function namespace (line 28) | namespace dftfe
FILE: include/SphericalFunctionUtil.h
function namespace (line 25) | namespace dftfe
FILE: include/StringOperations.h
function namespace (line 28) | namespace dftfe
FILE: include/TransferBetweenMeshesIncompatiblePartitioning.h
function namespace (line 29) | namespace dftfe
FILE: include/TypeConfig.h
function namespace (line 4) | namespace dftfe
FILE: include/atomCenteredPostProcessing.h
function namespace (line 26) | namespace dftfe
FILE: include/cgPRPNonLinearSolver.h
function namespace (line 24) | namespace dftfe
FILE: include/chebyshevOrthogonalizedSubspaceIterationSolver.h
function namespace (line 29) | namespace dftfe
FILE: include/chebyshevOrthogonalizedSubspaceIterationSolverDevice.h
function namespace (line 30) | namespace dftfe
FILE: include/computeAuxProjectedDensityMatrixFromPSI.h
function namespace (line 26) | namespace dftfe
FILE: include/configurationalForce.h
function namespace (line 28) | namespace dftfe
FILE: include/configurationalForceKernels.h
function namespace (line 30) | namespace dftfe
FILE: include/constants.h
function namespace (line 24) | namespace dftfe
FILE: include/constraintMatrixInfo.h
function namespace (line 26) | namespace dftfe
FILE: include/constraintMatrixInfoDeviceKernels.h
function namespace (line 8) | namespace dftfe
FILE: include/dealiiLinearSolver.h
function namespace (line 24) | namespace dftfe
FILE: include/dealiiLinearSolverProblem.h
function namespace (line 23) | namespace dftfe
FILE: include/densityCalculator.h
function namespace (line 25) | namespace dftfe
FILE: include/densityCalculatorDeviceKernels.h
function namespace (line 29) | namespace dftfe
FILE: include/densityFirstOrderResponseCalculator.h
function namespace (line 29) | namespace dftfe
FILE: include/deviceDirectCCLWrapper.h
function namespace (line 35) | namespace dftfe
FILE: include/deviceKernelsGeneric.h
function namespace (line 26) | namespace dftfe
FILE: include/dft.h
function namespace (line 77) | namespace dftfe
FILE: include/dftBase.h
function namespace (line 26) | namespace dftfe
FILE: include/dftParameters.h
function namespace (line 27) | namespace dftfe
FILE: include/dftUtils.h
function namespace (line 25) | namespace dftfe
FILE: include/dftd.h
function namespace (line 29) | namespace dftfe
FILE: include/dftfeDataTypes.h
function namespace (line 31) | namespace dftfe
FILE: include/dftfeWrapper.h
function namespace (line 26) | namespace dftfe
FILE: include/eigenSolver.h
function class (line 33) | class eigenSolverClass
FILE: include/elpaScalaManager.h
function class (line 37) | class elpaScalaManager
FILE: include/energyCalculator.h
function namespace (line 27) | namespace dftfe
FILE: include/eshelbyTensor.h
function namespace (line 24) | namespace dftfe
FILE: include/eshelbyTensorSpinPolarized.h
function namespace (line 22) | namespace dftfe
FILE: include/excDensityGGAClass.h
function namespace (line 22) | namespace dftfe
FILE: include/excDensityLDAClass.h
function namespace (line 23) | namespace dftfe
FILE: include/excDensityLLMGGAClass.h
function namespace (line 10) | namespace dftfe
FILE: include/excDensityPositivityCheckTypes.h
function namespace (line 3) | namespace dftfe
FILE: include/excManager.h
function namespace (line 24) | namespace dftfe
FILE: include/excManagerKernels.h
function namespace (line 29) | namespace dftfe
FILE: include/excTauMGGAClass.h
function namespace (line 7) | namespace dftfe
FILE: include/exchangeCorrelationFunctionalEvaluator.h
function namespace (line 23) | namespace dftfe
FILE: include/expConfiningPotential.h
function namespace (line 26) | namespace dftfe
FILE: include/feevaluationWrapper.h
function namespace (line 24) | namespace dftfe
FILE: include/fileReaders.h
function namespace (line 30) | namespace dftfe
FILE: include/forceWfcContractions.h
function namespace (line 29) | namespace dftfe
FILE: include/forceWfcContractionsDeviceKernels.h
function namespace (line 22) | namespace dftfe
FILE: include/functionalTest.h
function namespace (line 26) | namespace functionalTest
FILE: include/geoOptCell.h
function namespace (line 25) | namespace dftfe
FILE: include/geoOptIon.h
function namespace (line 25) | namespace dftfe
FILE: include/geometryOptimizationClass.h
function namespace (line 29) | namespace dftfe
FILE: include/groupSymmetry.h
function namespace (line 29) | namespace dftfe
FILE: include/headers.h
function namespace (line 89) | namespace dftfe
FILE: include/hubbardClass.h
type hubbardSpecies (line 37) | struct hubbardSpecies
function HubbardOccFieldType (line 55) | enum class HubbardOccFieldType
FILE: include/kerkerSolverProblem.h
function namespace (line 25) | namespace dftfe
FILE: include/kerkerSolverProblemDevice.h
function namespace (line 35) | namespace dftfe
FILE: include/kerkerSolverProblemWrapper.h
function namespace (line 28) | namespace dftfe
FILE: include/lapack_support.h
function namespace (line 22) | namespace dftfe
FILE: include/linearAlgebraOperations.h
function namespace (line 28) | namespace dftfe
FILE: include/linearAlgebraOperationsCPU.h
function namespace (line 28) | namespace dftfe
FILE: include/linearAlgebraOperationsDevice.h
function namespace (line 30) | namespace dftfe
FILE: include/linearAlgebraOperationsDeviceKernels.h
function namespace (line 6) | namespace dftfe
FILE: include/linearAlgebraOperationsInternal.h
function namespace (line 29) | namespace dftfe
FILE: include/linearSolver.h
function namespace (line 24) | namespace dftfe
FILE: include/linearSolverCGDevice.h
function namespace (line 27) | namespace dftfe
FILE: include/linearSolverCGDeviceKernels.h
function namespace (line 8) | namespace dftfe
FILE: include/linearSolverDevice.h
function namespace (line 25) | namespace dftfe
FILE: include/linearSolverProblemDevice.h
function namespace (line 24) | namespace dftfe
FILE: include/meshGenUtils.h
function namespace (line 26) | namespace dftfe
FILE: include/meshMovement.h
function namespace (line 25) | namespace dftfe
FILE: include/meshMovementAffineTransform.h
function namespace (line 22) | namespace dftfe
FILE: include/meshMovementGaussian.h
function namespace (line 22) | namespace dftfe
FILE: include/mixingClass.h
function mixingVariable (line 31) | enum class mixingVariable
FILE: include/molecularDynamicsClass.h
function namespace (line 30) | namespace dftfe
FILE: include/nonLinearSolver.h
function namespace (line 26) | namespace dftfe
FILE: include/nonlinearSolverFunction.h
function namespace (line 26) | namespace dftfe
FILE: include/nonlinearSolverProblem.h
function namespace (line 22) | namespace dftfe
FILE: include/nudgedElasticBandClass.h
function namespace (line 36) | namespace dftfe
FILE: include/oncvClass.h
function namespace (line 24) | namespace dftfe
FILE: include/operator.h
function namespace (line 34) | namespace dftfe
FILE: include/poissonSolverProblem.h
function namespace (line 26) | namespace dftfe
FILE: include/poissonSolverProblemDevice.h
function namespace (line 37) | namespace dftfe
FILE: include/poissonSolverProblemWrapper.h
function namespace (line 28) | namespace dftfe
FILE: include/process_grid.h
function class (line 52) | class ProcessGrid
FILE: include/pseudoConverter.h
function namespace (line 24) | namespace dftfe
FILE: include/pseudoUtils.h
function namespace (line 30) | namespace dftfe
FILE: include/pseudopotentialBaseClass.h
function CouplingType (line 47) | enum class CouplingType
FILE: include/runParameters.h
function namespace (line 29) | namespace dftfe
FILE: include/scalapack.templates.h
function namespace (line 42) | namespace dftfe
FILE: include/scalapackWrapper.h
function size_type (line 455) | size_type
FILE: include/solveVselfInBinsDevice.h
function namespace (line 25) | namespace dftfe
FILE: include/solveVselfInBinsDeviceKernels.h
function namespace (line 7) | namespace dftfe
FILE: include/sphericalHarmonicUtils.h
function namespace (line 22) | namespace dftfe
FILE: include/triangulationManager.h
function namespace (line 23) | namespace dftfe
FILE: include/vectorUtilities.h
function namespace (line 26) | namespace dftfe
FILE: include/vselfBinsManager.h
function namespace (line 26) | namespace dftfe
FILE: postProcessing/postprocessModules.py
class Plotters (line 24) | class Plotters:
method __init__ (line 25) | def __init__(self, filesPath = None, bandsDatFile = None, kptsFile = N...
method createPoscar (line 113) | def createPoscar(self):
method createKpts (line 190) | def createKpts(self, forDOS = False):
method createProcar (line 201) | def createProcar(self):
method createOutcar (line 244) | def createOutcar(self):
method createVasprun (line 248) | def createVasprun(self):
method plotBandStr (line 582) | def plotBandStr(self):
method plotDos (line 640) | def plotDos(self):
FILE: pseudoConverters/pseudoPotentialToDftfeConverter.cc
type dftfe (line 33) | namespace dftfe
type pseudoUtils (line 35) | namespace pseudoUtils
function XmlTagReaderMain (line 37) | std::vector<double>
function XmlTagReaderAttr (line 83) | void
function xmlNodeChildCount (line 132) | dftfe::Int
function xmltoSummaryFile (line 164) | void
function xmltoProjectorFile (line 383) | void
function xmltoLocalPotential (line 527) | void
function xmltoDenomFile (line 558) | void
function xmltoCoreDensityFile (line 587) | void
function xmltoDensityFile (line 639) | void
function xmltoOrbitalFile (line 676) | void
function pseudoPotentialToDftfeParser (line 750) | dftfe::Int
FILE: src/TransferBetweenMeshes/InterpolateCellWiseDataToPoints.cpp
type dftfe (line 44) | namespace dftfe
class InterpolateCellWiseDataToPoints<
dftfe::dataTypes::number,
dftfe::utils::MemorySpace::HOST> (line 576) | class InterpolateCellWiseDataToPoints<
class InterpolateCellWiseDataToPoints<
dftfe::dataTypes::number,
dftfe::utils::MemorySpace::DEVICE> (line 581) | class InterpolateCellWiseDataToPoints<
FILE: src/TransferBetweenMeshes/InterpolateFromCellToLocalPoints.cpp
type dftfe (line 23) | namespace dftfe
class InterpolateFromCellToLocalPoints<
dftfe::utils::MemorySpace::HOST> (line 147) | class InterpolateFromCellToLocalPoints<
class InterpolateFromCellToLocalPoints<
dftfe::utils::MemorySpace::DEVICE> (line 153) | class InterpolateFromCellToLocalPoints<
FILE: src/TransferBetweenMeshes/MapPointsToCells.t.cc
type dftfe (line 3) | namespace dftfe
type utils (line 5) | namespace utils
function appendToVec (line 10) | void
function getLocallyOwnedRange (line 16) | std::pair<dftfe::uInt, dftfe::uInt>
function getProcBoundingBox (line 44) | void
function getAllProcsBoundingBoxes (line 81) | void
function pointsToCell (line 112) | void
function getTargetPointsToSend (line 169) | void
function receivePoints (line 231) | void
FILE: src/TransferBetweenMeshes/TransferBetweenMeshesIncompatiblePartitioning.cpp
type dftfe (line 26) | namespace dftfe
class TransferDataBetweenMeshesIncompatiblePartitioning<
dftfe::utils::MemorySpace::HOST> (line 348) | class TransferDataBetweenMeshesIncompatiblePartitioning<
class TransferDataBetweenMeshesIncompatiblePartitioning<
dftfe::utils::MemorySpace::DEVICE> (line 351) | class TransferDataBetweenMeshesIncompatiblePartitioning<
FILE: src/apiTest.cc
function main (line 36) | dftfe::Int
FILE: src/atom/AtomCenteredPseudoWavefunctionSpline.cpp
type dftfe (line 20) | namespace dftfe
FILE: src/atom/AtomCenteredSphericalFunctionBase.cc
type dftfe (line 21) | namespace dftfe
FILE: src/atom/AtomCenteredSphericalFunctionBessel.cc
type dftfe (line 20) | namespace dftfe
FILE: src/atom/AtomCenteredSphericalFunctionContainer.cc
type dftfe (line 20) | namespace dftfe
FILE: src/atom/AtomCenteredSphericalFunctionCoreDensitySpline.cc
type dftfe (line 20) | namespace dftfe
FILE: src/atom/AtomCenteredSphericalFunctionGaussian.cc
type dftfe (line 20) | namespace dftfe
FILE: src/atom/AtomCenteredSphericalFunctionLocalPotentialSpline.cc
type dftfe (line 20) | namespace dftfe
FILE: src/atom/AtomCenteredSphericalFunctionProjectorSpline.cc
type dftfe (line 20) | namespace dftfe
FILE: src/atom/AtomCenteredSphericalFunctionSinc.cc
type dftfe (line 20) | namespace dftfe
FILE: src/atom/AtomCenteredSphericalFunctionSpline.cc
type dftfe (line 20) | namespace dftfe
FILE: src/atom/AtomCenteredSphericalFunctionValenceDensitySpline.cc
type dftfe (line 20) | namespace dftfe
FILE: src/atom/AtomCenteredSphericalFunctionZOverR.cc
type dftfe (line 20) | namespace dftfe
FILE: src/atom/AtomPseudoWavefunctions.cc
type dftfe (line 20) | namespace dftfe
FILE: src/atom/AtomicCenteredNonLocalOperator.cc
type dftfe (line 27) | namespace dftfe
function ValueType (line 2399) | const ValueType *
class AtomicCenteredNonLocalOperator<
dataTypes::number,
dftfe::utils::MemorySpace::HOST> (line 6171) | class AtomicCenteredNonLocalOperator<
class AtomicCenteredNonLocalOperator<
dataTypes::numberFP32,
dftfe::utils::MemorySpace::HOST> (line 6174) | class AtomicCenteredNonLocalOperator<
class AtomicCenteredNonLocalOperator<
dataTypes::number,
dftfe::utils::MemorySpace::DEVICE> (line 6242) | class AtomicCenteredNonLocalOperator<
class AtomicCenteredNonLocalOperator<
dataTypes::numberFP32,
dftfe::utils::MemorySpace::DEVICE> (line 6245) | class AtomicCenteredNonLocalOperator<
FILE: src/atom/AtomicCenteredNonLocalOperatorKernelsDevice.cc
type dftfe (line 27) | namespace dftfe
function DFTFE_CREATE_KERNEL (line 183) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 217) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 251) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 295) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 367) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 397) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 426) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 466) | DFTFE_CREATE_KERNEL(
type AtomicCenteredNonLocalOperatorKernelsDevice (line 507) | namespace AtomicCenteredNonLocalOperatorKernelsDevice
function sqrtAlphaScalingWaveFunctionEntries (line 510) | void
function copyFromParallelNonLocalVecToAllCellsVec (line 537) | void
function copyToDealiiParallelNonLocalVec (line 563) | void
function copyToDealiiParallelNonLocalVecFromPaddedVector (line 590) | void
function copyFromDealiiParallelNonLocalVecToPaddedVector (line 614) | void
function addNonLocalContribution (line 639) | void
function addNonLocalContribution (line 680) | void
function assembleAtomLevelContributionsFromCellLevel (line 717) | void
FILE: src/dft/applyHomogeneousDirichletBC.cc
type dftfe (line 21) | namespace dftfe
FILE: src/dft/applyMultipoleDirichletBC.cc
type dftfe (line 20) | namespace dftfe
FILE: src/dft/atomicRho.cc
type dftfe (line 22) | namespace dftfe
FILE: src/dft/charge.cc
type dftfe (line 28) | namespace dftfe
FILE: src/dft/computeAuxProjectedDensityMatrixFromPSI.cc
type dftfe (line 33) | namespace dftfe
function computeAuxProjectedDensityMatrixFromPSI (line 36) | void
FILE: src/dft/computeOutputDensityDirectionalDerivative.cc
type dftfe (line 23) | namespace dftfe
FILE: src/dft/createBinsSanityCheck.cc
type dftfe (line 20) | namespace dftfe
FILE: src/dft/density.cc
type dftfe (line 24) | namespace dftfe
FILE: src/dft/densityCalculator.cc
type dftfe (line 28) | namespace dftfe
function computeRhoFromPSI (line 31) | void
function computeRhoGradRhoFromInterpolatedValues (line 602) | void
function computeTauFromInterpolatedValues (line 755) | void
FILE: src/dft/densityCalculatorDeviceKernels.cc
type dftfe (line 23) | namespace dftfe
function DFTFE_CREATE_KERNEL (line 28) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 83) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 163) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 276) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 318) | DFTFE_CREATE_KERNEL(
function computeRhoGradRhoFromInterpolatedValues (line 392) | void
function computeTauFromInterpolatedValues (line 490) | void
FILE: src/dft/densityFirstOrderResponseCalculator.cc
type dftfe (line 27) | namespace dftfe
function computeRhoFirstOrderResponse (line 30) | void
function computeRhoResponseFromInterpolatedValues (line 405) | void
FILE: src/dft/densityFirstOrderResponseCalculatorDeviceKernels.cc
type dftfe (line 23) | namespace dftfe
function DFTFE_CREATE_KERNEL (line 28) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 54) | DFTFE_CREATE_KERNEL(
function computeRhoResponseFromInterpolatedValues (line 88) | void
FILE: src/dft/dft.cc
type internaldft (line 286) | namespace internaldft
function convertToCellCenteredCartesianCoordinates (line 288) | void
function dftParameters (line 5050) | dftParameters &
function elpaScalaManager (line 5386) | elpaScalaManager *
function chebyshevOrthogonalizedSubspaceIterationSolverDevice (line 5395) | chebyshevOrthogonalizedSubspaceIterationSolverDevice *
function chebyshevOrthogonalizedSubspaceIterationSolver (line 5404) | chebyshevOrthogonalizedSubspaceIterationSolver *
function triangulationManager (line 5447) | triangulationManager *
function MPI_Comm (line 5603) | const MPI_Comm &
function MPI_Comm (line 5610) | const MPI_Comm &
function MPI_Comm (line 5617) | const MPI_Comm &
function MPI_Comm (line 5624) | const MPI_Comm &
function expConfiningPotential (line 5631) | const expConfiningPotential &
FILE: src/dft/dft.inst.cc
class dftClass<dftfe::utils::MemorySpace::HOST> (line 1) | class dftClass<dftfe::utils::MemorySpace::HOST>
class dftClass<dftfe::utils::MemorySpace::DEVICE> (line 3) | class dftClass<dftfe::utils::MemorySpace::DEVICE>
FILE: src/dft/dftd.cc
type dftfe (line 22) | namespace dftfe
FILE: src/dft/dos.cc
type dftfe (line 24) | namespace dftfe
function loadSingleAtomPSIFiles (line 26) | void
FILE: src/dft/energyCalculator.cc
type dftfe (line 26) | namespace dftfe
type internalEnergy (line 28) | namespace internalEnergy
function computeFieldTimesDensity (line 31) | double
function computeFieldTimesDensityResidual (line 58) | double
function computeFieldTimesDensity (line 88) | double
function computeFieldTimesDensityResidual (line 114) | double
function transformNonColinDensityToSpinPolarizedDensity (line 143) | void
function printEnergy (line 244) | void
function localBandEnergy (line 361) | double
function nuclearElectrostaticEnergyLocal (line 463) | double
function nuclearElectrostaticEnergyResidualLocal (line 535) | double
function computeRepulsiveEnergy (line 601) | double
class energyCalculator<dftfe::utils::MemorySpace::HOST> (line 1518) | class energyCalculator<dftfe::utils::MemorySpace::HOST>
class energyCalculator<dftfe::utils::MemorySpace::DEVICE> (line 1520) | class energyCalculator<dftfe::utils::MemorySpace::DEVICE>
FILE: src/dft/energyDensity.cc
type dftfe (line 34) | namespace dftfe
FILE: src/dft/expConfiningPotential.cpp
type dftfe (line 22) | namespace dftfe
FILE: src/dft/femUtilityFunctions.cc
type dftfe (line 22) | namespace dftfe
FILE: src/dft/fermiEnergy.cc
type dftfe (line 22) | namespace dftfe
type internal (line 24) | namespace internal
function FermiDiracFunctionValue (line 26) | double
function FermiDiracFunctionDerivativeValue (line 66) | double
FILE: src/dft/generateImageCharges.cc
type dftfe (line 32) | namespace dftfe
type internaldft (line 34) | namespace internaldft
function roundToCell (line 36) | double
function cross (line 53) | std::vector<double>
function getNearestPointOnGivenSurface (line 72) | std::vector<double>
function getMinDistanceFromImageToCell (line 154) | double
FILE: src/dft/initBoundaryConditions.cc
type dftfe (line 24) | namespace dftfe
FILE: src/dft/initCoreRho.cc
type dftfe (line 27) | namespace dftfe
FILE: src/dft/initElectronicFields.cc
type dftfe (line 22) | namespace dftfe
FILE: src/dft/initPseudoLocal.cc
type dftfe (line 24) | namespace dftfe
FILE: src/dft/initRho.cc
type dftfe (line 30) | namespace dftfe
FILE: src/dft/initUnmovedTriangulation.cc
type dftfe (line 37) | namespace dftfe
function readAtomToAtomicBasisFileName (line 41) | std::unordered_map<std::string, std::string>
FILE: src/dft/initkPointData.cc
type dftfe (line 33) | namespace dftfe
type internaldft (line 35) | namespace internaldft
function cross_product (line 43) | std::vector<double>
function getReciprocalLatticeVectors (line 58) | std::vector<std::vector<double>>
FILE: src/dft/kerker.cc
type dftfe (line 23) | namespace dftfe
FILE: src/dft/kohnShamEigenSolve.cc
type dftfe (line 24) | namespace dftfe
type internal (line 26) | namespace internal
function pointWiseScaleWithDiagonal (line 28) | void
FILE: src/dft/localizationLength.cc
type dftfe (line 23) | namespace dftfe
FILE: src/dft/locatenodes.cc
type dftfe (line 21) | namespace dftfe
FILE: src/dft/lowrankApproxScfDielectricMatrixInv.cc
type dftfe (line 23) | namespace dftfe
type internalLowrankJacInv (line 25) | namespace internalLowrankJacInv
function relativeErrorEstimate (line 27) | double
function predictNextStepResidual (line 81) | void
function lowrankKernelApply (line 135) | void
function lowrankJacInvApply (line 180) | void
function lowrankJacApply (line 220) | void
function estimateLargestEigenvalueMagJacLowrankPower (line 242) | double
function estimateLargestEigenvalueMagJacInvLowrankPower (line 302) | double
FILE: src/dft/lowrankApproxScfDielectricMatrixInvSpinPolarized.cc
type dftfe (line 23) | namespace dftfe
type internalLowrankJacInv (line 25) | namespace internalLowrankJacInv
function frobeniusNormSpin (line 27) | double
function relativeErrorEstimateSpin (line 34) | double
function lowrankKernelApplySpin (line 114) | void
function lowrankJacInvApplySpin (line 176) | void
function lowrankJacApplySpin (line 238) | void
function estimateLargestEigenvalueMagJacLowrankPowerSpin (line 270) | double
function estimateLargestEigenvalueMagJacInvLowrankPowerSpin (line 357) | double
FILE: src/dft/moveAtoms.cc
type dftfe (line 21) | namespace dftfe
type internal (line 23) | namespace internal
function getFractionalCoordinates (line 42) | std::vector<double>
function wrapAtomsAcrossPeriodicBc (line 80) | std::vector<double>
FILE: src/dft/moveMeshToAtoms.cc
type dftfe (line 21) | namespace dftfe
FILE: src/dft/pRefinedDoFHandler.cc
type dftfe (line 22) | namespace dftfe
FILE: src/dft/psiInitialGuess.cc
type dftfe (line 32) | namespace dftfe
FILE: src/dft/publicMethods.cc
type dftfe (line 21) | namespace dftfe
FILE: src/dft/restart.cc
type dftfe (line 30) | namespace dftfe
type internal (line 32) | namespace internal
FILE: src/dft/solveBands.cc
type dftfe (line 28) | namespace dftfe
FILE: src/dft/solveNSCF.cc
type dftfe (line 29) | namespace dftfe
FILE: src/dft/solveVselfInBins.cc
type dftfe (line 31) | namespace dftfe
function smearedNuclearCharges (line 38) | void
FILE: src/dft/solveVselfInBinsDevice.cc
type dftfe (line 26) | namespace dftfe
type poissonDevice (line 28) | namespace poissonDevice
function computeAX (line 32) | void
function precondition_Jacobi (line 154) | void
function computeResidualSq (line 165) | void
function solveVselfInBins (line 199) | void
function cgSolver (line 344) | void
FILE: src/dft/solveVselfInBinsDeviceKernels.cc
type dftfe (line 3) | namespace dftfe
type poissonDevice (line 5) | namespace poissonDevice
function DFTFE_CREATE_KERNEL (line 10) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 31) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 48) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 67) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 84) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 108) | DFTFE_CREATE_KERNEL(
function diagScale (line 129) | void
function dotProductContributionBlocked (line 148) | void
function scaleBlocked (line 165) | void
function scale (line 183) | void
function daxpyBlocked (line 199) | void
function dmaxpyBlocked (line 221) | void
FILE: src/dft/vselfBinsManager.cc
type dftfe (line 26) | namespace dftfe
type internal (line 28) | namespace internal
function exchangeAtomToGlobalNodeIdMaps (line 30) | void
function exchangeInteractionMaps (line 110) | void
function createAndCheckInteractionMap (line 185) | dftfe::uInt
FILE: src/dftOperator/KohnShamDFTBaseOperator.cc
type dftfe (line 32) | namespace dftfe
type internal (line 34) | namespace internal
function computeCellHamiltonianMatrixNonCollinearFromBlocks (line 37) | void
function computeVeffJxWEntries (line 97) | void
function computeVeffBeffJxWEntries (line 132) | void
function computeInvJacderExcWithSigmaTimesGradRhoJxWEntries (line 195) | void
function computeInvJacderExcWithSigmaTimesGradRhoMagJxWEntries (line 298) | void
function computeHalfInvJacinvJacderExcWithTauJxWEntries (line 471) | void
function computeKPointDependenderExcWithTauJxWEntries (line 557) | void
function MPI_Comm (line 1798) | const MPI_Comm &
class KohnShamDFTBaseOperator<dftfe::utils::MemorySpace::HOST> (line 2672) | class KohnShamDFTBaseOperator<dftfe::utils::MemorySpace::HOST>
class KohnShamDFTBaseOperator<dftfe::utils::MemorySpace::DEVICE> (line 2674) | class KohnShamDFTBaseOperator<dftfe::utils::MemorySpace::DEVICE>
FILE: src/dftOperator/KohnShamDFTStandardEigenOperator.cc
type dftfe (line 31) | namespace dftfe
class KohnShamDFTStandardEigenOperator<
dftfe::utils::MemorySpace::HOST> (line 789) | class KohnShamDFTStandardEigenOperator<
class KohnShamDFTStandardEigenOperator<
dftfe::utils::MemorySpace::DEVICE> (line 792) | class KohnShamDFTStandardEigenOperator<
FILE: src/dftOperator/KohnShamHamiltonianOperatorDeviceKernels.cc
type dftfe (line 26) | namespace dftfe
function DFTFE_CREATE_KERNEL (line 30) | DFTFE_CREATE_KERNEL(
type internal (line 91) | namespace internal
function computeVeffJxWEntries (line 95) | void
function computeInvJacderExcWithSigmaTimesGradRhoJxWEntries (line 117) | void
function computeHalfInvJacinvJacderExcWithTauJxWEntries (line 148) | void
function computeKPointDependenderExcWithTauJxWEntries (line 172) | void
function computeCellHamiltonianMatrixNonCollinearFromBlocks (line 201) | void
FILE: src/dftOperator/veffPrimeForLRDM.cc
type dftfe (line 21) | namespace dftfe
class KohnShamDFTBaseOperator<dftfe::utils::MemorySpace::HOST> (line 410) | class KohnShamDFTBaseOperator<dftfe::utils::MemorySpace::HOST>
class KohnShamDFTBaseOperator<dftfe::utils::MemorySpace::DEVICE> (line 412) | class KohnShamDFTBaseOperator<dftfe::utils::MemorySpace::DEVICE>
FILE: src/dftfeWrapper.cc
type dftfe (line 53) | namespace dftfe
type internalWrapper (line 55) | namespace internalWrapper
function divisor_closest (line 57) | dftfe::Int
function create_dftfe (line 71) | void
function else (line 767) | else if (useDevice)
function dftBase (line 1044) | dftBase *
function dftParameters (line 1055) | dftParameters *
FILE: src/excManager/AtomicBasisData.cpp
type dftfe (line 5) | namespace dftfe
FILE: src/excManager/AuxDensityMatrixFE.cpp
type dftfe (line 9) | namespace dftfe
function fillDensityAttributeData (line 13) | void
class AuxDensityMatrixFE<dftfe::utils::MemorySpace::HOST> (line 301) | class AuxDensityMatrixFE<dftfe::utils::MemorySpace::HOST>
class AuxDensityMatrixFE<dftfe::utils::MemorySpace::DEVICE> (line 303) | class AuxDensityMatrixFE<dftfe::utils::MemorySpace::DEVICE>
FILE: src/excManager/ExcDFTPlusU.cpp
type dftfe (line 28) | namespace dftfe
class ExcDFTPlusU<dataTypes::number,
dftfe::utils::MemorySpace::HOST> (line 229) | class ExcDFTPlusU<dataTypes::number,
class ExcDFTPlusU<dataTypes::number,
dftfe::utils::MemorySpace::DEVICE> (line 232) | class ExcDFTPlusU<dataTypes::number,
FILE: src/excManager/GaussianBasis.cpp
type dftfe (line 32) | namespace dftfe
function doubleFactorial (line 37) | double
function printContractedGaussian (line 45) | void
function getNormConsts (line 56) | std::vector<double>
function gaussianRadialPart (line 71) | double
function gaussianRadialPartDerivative (line 78) | double
function getLimitingValueLaplacian (line 94) | double
function getContractedGaussianValue (line 121) | double
function getContractedGaussianGradient (line 146) | std::vector<double>
function getContractedGaussianLaplacian (line 293) | double
function getContractedGaussians (line 367) | void
FILE: src/excManager/NNGGA.cc
type dftfe (line 11) | namespace dftfe
type CastToFloat (line 15) | struct CastToFloat
type CastToDouble (line 24) | struct CastToDouble
function interleave (line 33) | inline void
function trim (line 76) | std::string
function getKeyValuePairs (line 87) | std::map<std::string, std::string>
function excSpinUnpolarized (line 112) | void
function excSpinPolarized (line 180) | void
function dexcSpinUnpolarized (line 252) | void
function dexcSpinPolarized (line 333) | void
FILE: src/excManager/NNLDA.cc
type dftfe (line 9) | namespace dftfe
type CastToFloat (line 13) | struct CastToFloat
type CastToDouble (line 22) | struct CastToDouble
function trim (line 31) | std::string
function getKeyValuePairs (line 42) | std::map<std::string, std::string>
function excSpinUnpolarized (line 67) | void
function excSpinPolarized (line 117) | void
function vxcSpinUnpolarized (line 167) | void
function vxcSpinPolarized (line 226) | void
FILE: src/excManager/NNLLMGGA.cpp
type dftfe (line 12) | namespace dftfe
type CastToFloat (line 16) | struct CastToFloat
type CastToDouble (line 25) | struct CastToDouble
function interleave (line 35) | inline void
function trim (line 95) | std::string
function getKeyValuePairs (line 106) | std::map<std::string, std::string>
function excSpinPolarized (line 132) | void
function dexcSpinPolarized (line 214) | void
FILE: src/excManager/SlaterBasis.cpp
type dftfe (line 35) | namespace dftfe
function factorial (line 40) | dftfe::Int
function getSlaterPrimitivesFromBasisFile (line 196) | void
function slaterRadialPart (line 310) | inline double
function slaterRadialPartDerivative (line 319) | inline double
function getSlaterValue (line 335) | double
function getSlaterGradientAtOrigin (line 353) | std::vector<double>
function getSlaterGradientAtPoles (line 412) | std::vector<double>
function getSlaterGradient (line 489) | std::vector<double>
function getSlaterLaplacianAtOrigin (line 537) | double
function getSlaterLaplacianAtPoles (line 582) | double
function getSlaterLaplacian (line 619) | double
FILE: src/excManager/excDensityGGAClass.cpp
type dftfe (line 29) | namespace dftfe
class excDensityGGAClass<dftfe::utils::MemorySpace::HOST> (line 610) | class excDensityGGAClass<dftfe::utils::MemorySpace::HOST>
class excDensityGGAClass<dftfe::utils::MemorySpace::DEVICE> (line 612) | class excDensityGGAClass<dftfe::utils::MemorySpace::DEVICE>
FILE: src/excManager/excDensityLDAClass.cpp
type dftfe (line 29) | namespace dftfe
class excDensityLDAClass<dftfe::utils::MemorySpace::HOST> (line 534) | class excDensityLDAClass<dftfe::utils::MemorySpace::HOST>
class excDensityLDAClass<dftfe::utils::MemorySpace::DEVICE> (line 536) | class excDensityLDAClass<dftfe::utils::MemorySpace::DEVICE>
FILE: src/excManager/excDensityLLMGGAClass.cpp
type dftfe (line 11) | namespace dftfe
class excDensityLLMGGAClass<dftfe::utils::MemorySpace::HOST> (line 794) | class excDensityLLMGGAClass<dftfe::utils::MemorySpace::HOST>
class excDensityLLMGGAClass<dftfe::utils::MemorySpace::DEVICE> (line 796) | class excDensityLLMGGAClass<dftfe::utils::MemorySpace::DEVICE>
FILE: src/excManager/excManager.cpp
type dftfe (line 30) | namespace dftfe
function lastN (line 34) | std::string
function initializeSSDPtr (line 44) | std::shared_ptr<ExcSSDFunctionalBaseClass<memorySpace>>
type internal (line 232) | namespace internal
function fillRhoVector (line 235) | void
function fillRhoSigmaVector (line 253) | void
function fillRhoSigmaTauVector (line 286) | void
class excManager<dftfe::utils::MemorySpace::HOST> (line 449) | class excManager<dftfe::utils::MemorySpace::HOST>
class excManager<dftfe::utils::MemorySpace::DEVICE> (line 451) | class excManager<dftfe::utils::MemorySpace::DEVICE>
FILE: src/excManager/excManagerDeviceKernels.cc
type dftfe (line 29) | namespace dftfe
type internal (line 31) | namespace internal
function DFTFE_CREATE_KERNEL (line 33) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 52) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 86) | DFTFE_CREATE_KERNEL(
function fillRhoVector (line 134) | void
function fillRhoSigmaVector (line 166) | void
function fillRhoSigmaTauVector (line 216) | void
FILE: src/excManager/excTauMGGAClass.cpp
type dftfe (line 28) | namespace dftfe
class excTauMGGAClass<dftfe::utils::MemorySpace::HOST> (line 760) | class excTauMGGAClass<dftfe::utils::MemorySpace::HOST>
class excTauMGGAClass<dftfe::utils::MemorySpace::DEVICE> (line 762) | class excTauMGGAClass<dftfe::utils::MemorySpace::DEVICE>
FILE: src/excManager/exchangeCorrelationFunctionalEvaluatorCPU.cc
type dftfe (line 18) | namespace dftfe
FILE: src/excManager/exchangeCorrelationFunctionalEvaluatorDevice.cc
type dftfe (line 26) | namespace dftfe
type dftfe (line 338) | namespace dftfe
FILE: src/excManager/hubbardClass.cpp
type dftfe (line 38) | namespace dftfe
class hubbard<dataTypes::number, dftfe::utils::MemorySpace::HOST> (line 1372) | class hubbard<dataTypes::number, dftfe::utils::MemorySpace::HOST>
class hubbard<dataTypes::number, dftfe::utils::MemorySpace::DEVICE> (line 1374) | class hubbard<dataTypes::number, dftfe::utils::MemorySpace::DEVICE>
FILE: src/force/configurationalForce.cc
type dftfe (line 23) | namespace dftfe
type internalForce (line 25) | namespace internalForce
function transformNonColinDensityToSpinPolarizedDensity (line 28) | void
function computeWavefuncEshelbyContributionLocal (line 4840) | void
function nlpWfcContractionContribution (line 4985) | void
class configurationalForceClass<dftfe::utils::MemorySpace::HOST> (line 5016) | class configurationalForceClass<dftfe::utils::MemorySpace::HOST>
class configurationalForceClass<dftfe::utils::MemorySpace::DEVICE> (line 5018) | class configurationalForceClass<dftfe::utils::MemorySpace::DEVICE>
FILE: src/force/configurationalForceKernels.cc
function DFTFE_CREATE_KERNEL (line 20) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 107) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 439) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 475) | DFTFE_CREATE_KERNEL(
type dftfe (line 514) | namespace dftfe
function computeWavefuncEshelbyContributionLocal (line 517) | void
function nlpWfcContractionContribution (line 591) | void
FILE: src/geoOpt/geoOptCell.cc
type dftfe (line 29) | namespace dftfe
function MPI_Comm (line 743) | const MPI_Comm &
FILE: src/geoOpt/geoOptIon.cc
type dftfe (line 30) | namespace dftfe
function MPI_Comm (line 810) | const MPI_Comm &
FILE: src/geoOpt/geometryOptimizationClass.cc
type dftfe (line 28) | namespace dftfe
FILE: src/helmholtz/kerkerSolverProblem.cc
type dftfe (line 23) | namespace dftfe
class kerkerSolverProblem<1> (line 275) | class kerkerSolverProblem<1>
class kerkerSolverProblem<2> (line 276) | class kerkerSolverProblem<2>
class kerkerSolverProblem<3> (line 277) | class kerkerSolverProblem<3>
class kerkerSolverProblem<4> (line 278) | class kerkerSolverProblem<4>
class kerkerSolverProblem<5> (line 279) | class kerkerSolverProblem<5>
class kerkerSolverProblem<6> (line 280) | class kerkerSolverProblem<6>
class kerkerSolverProblem<7> (line 281) | class kerkerSolverProblem<7>
class kerkerSolverProblem<8> (line 282) | class kerkerSolverProblem<8>
class kerkerSolverProblem<9> (line 283) | class kerkerSolverProblem<9>
class kerkerSolverProblem<10> (line 284) | class kerkerSolverProblem<10>
class kerkerSolverProblem<11> (line 285) | class kerkerSolverProblem<11>
class kerkerSolverProblem<12> (line 286) | class kerkerSolverProblem<12>
class kerkerSolverProblem<13> (line 287) | class kerkerSolverProblem<13>
class kerkerSolverProblem<14> (line 288) | class kerkerSolverProblem<14>
class kerkerSolverProblem<15> (line 289) | class kerkerSolverProblem<15>
class kerkerSolverProblem<16> (line 290) | class kerkerSolverProblem<16>
FILE: src/helmholtz/kerkerSolverProblemDevice.cc
type dftfe (line 25) | namespace dftfe
FILE: src/helmholtz/kerkerSolverProblemDevice.inst.cc
class kerkerSolverProblemDevice<1> (line 1) | class kerkerSolverProblemDevice<1>
class kerkerSolverProblemDevice<2> (line 2) | class kerkerSolverProblemDevice<2>
class kerkerSolverProblemDevice<3> (line 3) | class kerkerSolverProblemDevice<3>
class kerkerSolverProblemDevice<4> (line 4) | class kerkerSolverProblemDevice<4>
class kerkerSolverProblemDevice<5> (line 5) | class kerkerSolverProblemDevice<5>
class kerkerSolverProblemDevice<6> (line 6) | class kerkerSolverProblemDevice<6>
class kerkerSolverProblemDevice<7> (line 7) | class kerkerSolverProblemDevice<7>
class kerkerSolverProblemDevice<8> (line 8) | class kerkerSolverProblemDevice<8>
class kerkerSolverProblemDevice<9> (line 9) | class kerkerSolverProblemDevice<9>
class kerkerSolverProblemDevice<10> (line 10) | class kerkerSolverProblemDevice<10>
class kerkerSolverProblemDevice<11> (line 11) | class kerkerSolverProblemDevice<11>
class kerkerSolverProblemDevice<12> (line 12) | class kerkerSolverProblemDevice<12>
class kerkerSolverProblemDevice<13> (line 13) | class kerkerSolverProblemDevice<13>
class kerkerSolverProblemDevice<14> (line 14) | class kerkerSolverProblemDevice<14>
class kerkerSolverProblemDevice<15> (line 15) | class kerkerSolverProblemDevice<15>
class kerkerSolverProblemDevice<16> (line 16) | class kerkerSolverProblemDevice<16>
FILE: src/linAlg/elpaScalaManager.cc
type dftfe (line 28) | namespace dftfe
function MPI_Comm (line 55) | const MPI_Comm &
FILE: src/linAlg/linearAlgebraOperationsCPU.cc
type dftfe (line 38) | namespace dftfe
type linearAlgebraOperations (line 40) | namespace linearAlgebraOperations
function inverse (line 42) | void
function callevd (line 58) | void
function callevd (line 93) | void
function callevr (line 134) | void
function callevr (line 182) | void
function callgemm (line 226) | void
function callgemm (line 252) | void
function gramSchmidtOrthogonalization (line 280) | void
function rayleighRitzGEP (line 376) | void
function XtHXXtOXMixedPrec (line 702) | void
function rayleighRitz (line 1077) | void
function elpaDiagonalization (line 1261) | void
function elpaDiagonalizationGEP (line 1331) | void
function computeEigenResidualNorm (line 1514) | void
function lowdenOrthogonalization (line 1655) | dftfe::uInt
function lowdenOrthogonalization (line 1840) | dftfe::uInt
function densityMatrixEigenBasisFirstOrderResponse (line 2040) | void
function XtHX (line 2273) | void
function XtHX (line 2359) | void
function XtOX (line 2531) | void
function XtHXMixedPrec (line 2702) | void
function XtOXMixedPrec (line 2982) | void
function XtHXXtOX (line 3199) | void
FILE: src/linAlg/linearAlgebraOperationsDevice.cc
type dftfe (line 29) | namespace dftfe
type linearAlgebraOperationsDevice (line 31) | namespace linearAlgebraOperationsDevice
function chebyshevFilterOverlapComputeCommunication (line 33) | void
function reformulatedChebyshevFilterOverlapComputeCommunication (line 155) | void
function subspaceRotationScalapack (line 445) | void
function subspaceRotationCGSMixedPrecScalapack (line 824) | void
function subspaceRotationRRMixedPrecScalapack (line 1172) | void
function fillParallelOverlapMatScalapack (line 1501) | void
function fillParallelOverlapMatScalapackAsyncComputeCommun (line 1701) | void
function fillParallelOverlapMatMixedPrecScalapack (line 2008) | void
function fillParallelOverlapMatMixedPrecScalapackAsyncComputeCommun (line 2386) | void
function fillParallelOverlapMatMixedPrecCommunScalapackAsyncComputeCommun (line 2926) | void
function computeEigenResidualNorm (line 3367) | void
function XtHX (line 3534) | void
function XtHXOverlapComputeCommun (line 3692) | void
function XtHXMixedPrecOverlapComputeCommun (line 4052) | void
function XtHXMixedPrecCommunOverlapComputeCommun (line 4596) | void
FILE: src/linAlg/linearAlgebraOperationsDeviceKernels.cc
type dftfe (line 4) | namespace dftfe
type linearAlgebraOperationsDevice (line 6) | namespace linearAlgebraOperationsDevice
function DFTFE_CREATE_KERNEL (line 11) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 36) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 63) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 89) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 117) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 139) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 161) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 184) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 210) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 246) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 271) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 299) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 321) | DFTFE_CREATE_KERNEL(
function addSubspaceRotatedBlockToX (line 348) | void
function copyFromOverlapMatBlockToDPSPBlocks (line 373) | void
function computeDiagQTimesX (line 395) | void
function computeResidualDevice (line 414) | void
function computeGeneralisedResidualDevice (line 440) | void
function setZero (line 464) | void
FILE: src/linAlg/linearAlgebraOperationsInternal.cc
type dftfe (line 32) | namespace dftfe
type linearAlgebraOperations (line 34) | namespace linearAlgebraOperations
type internal (line 36) | namespace internal
function setupELPAHandleParameters (line 38) | void
function createProcessGridSquareMatrix (line 231) | void
function createProcessGridRectangularMatrix (line 293) | void
function createGlobalToLocalIdMapsScaLAPACKMat (line 331) | void
function sumAcrossInterCommScaLAPACKMat (line 352) | void
function scaleScaLAPACKMat (line 372) | void
function broadcastAcrossInterCommScaLAPACKMat (line 392) | void
function fillParallelOverlapMatrixMixedPrec (line 412) | void
function fillParallelOverlapMatrix (line 608) | void
function subspaceRotation (line 749) | void
function subspaceRotationSpectrumSplit (line 1038) | void
function subspaceRotationSpectrumSplitMixedPrec (line 1228) | void
function subspaceRotationMixedPrec (line 1482) | void
function subspaceRotationCGSMixedPrec (line 1824) | void
FILE: src/linAlg/linearAlgebraOperationsOpt.cc
type dftfe (line 32) | namespace dftfe
type linearAlgebraOperations (line 34) | namespace linearAlgebraOperations
function chebyshevFilter (line 40) | void
function reformulatedChebyshevFilter (line 105) | void
function generalisedLanczosLowerUpperBoundEigenSpectrum (line 227) | std::pair<double, double>
FILE: src/linAlg/mixingClass.cc
type dftfe (line 24) | namespace dftfe
FILE: src/linAlg/process_grid.cc
type dftfe (line 21) | namespace dftfe
function compute_processor_grid_sizes (line 35) | inline std::pair<int, int>
FILE: src/linAlg/pseudoGS.cc
type dftfe (line 25) | namespace dftfe
type linearAlgebraOperations (line 27) | namespace linearAlgebraOperations
function pseudoGramSchmidtOrthogonalization (line 30) | dftfe::uInt
FILE: src/linAlg/pseudoGSDevice.cc
type dftfe (line 26) | namespace dftfe
type linearAlgebraOperationsDevice (line 28) | namespace linearAlgebraOperationsDevice
function pseudoGramSchmidtOrthogonalization (line 30) | void
FILE: src/linAlg/rayleighRitzDevice.cc
type dftfe (line 25) | namespace dftfe
type linearAlgebraOperationsDevice (line 27) | namespace linearAlgebraOperationsDevice
function rayleighRitz (line 29) | void
function rayleighRitzGEP (line 315) | void
function densityMatrixEigenBasisFirstOrderResponse (line 783) | void
FILE: src/linAlg/scalapackWrapper.cc
type dftfe (line 23) | namespace dftfe
class ScaLAPACKMatrix<double> (line 1785) | class ScaLAPACKMatrix<double>
class ScaLAPACKMatrix<std::complex<double>> (line 1786) | class ScaLAPACKMatrix<std::complex<double>>
FILE: src/main.cc
function main (line 48) | int
FILE: src/matrixFree/MatrixFree.cc
type dftfe (line 25) | namespace dftfe
FILE: src/matrixFree/MatrixFreeDevice.cc
type dftfe (line 26) | namespace dftfe
FILE: src/matrixFree/MatrixFreeDevice.cu.cc
function __device__ (line 29) | __device__ inline dftfe::uInt
function __global__ (line 43) | __global__ void
function __global__ (line 118) | __global__ void
function __global__ (line 225) | __global__ void
function __global__ (line 1046) | __global__ void
FILE: src/matrixFree/MatrixFreeDevice.hip.cc
function __device__ (line 29) | __device__ inline dftfe::uInt
function __global__ (line 43) | __global__ void
function __global__ (line 118) | __global__ void
function __global__ (line 225) | __global__ void
function __global__ (line 1046) | __global__ void
FILE: src/matrixFree/MatrixFreeDevice.sycl.cc
function getMultiVectorIndex (line 25) | inline dftfe::uInt
function constraintsDistributeKernel (line 39) | void
function constraintsDistributeTransposeKernel (line 119) | void
function LaplaceKernel (line 235) | void
function HelmholtzKernel (line 1041) | void
FILE: src/md/molecularDynamicsClass.cc
type dftfe (line 39) | namespace dftfe
FILE: src/mdi/MDIEngine.cpp
type dftfe (line 32) | namespace dftfe
FILE: src/mdi/libraryMDI.cpp
function MDI_Plugin_init_dftfe (line 33) | dftfe::Int
function MDI_Plugin_open_dftfe (line 55) | dftfe::Int
function MDI_Plugin_close_dftfe (line 76) | dftfe::Int
function dftfe_execute_mdi_command (line 84) | dftfe::Int
FILE: src/neb/nudgedElasticBandClass.cc
type dftfe (line 25) | namespace dftfe
function MPI_Comm (line 243) | const MPI_Comm &
FILE: src/poisson/MultiVectorPoissonLinearSolverProblem.cpp
type dftfe (line 25) | namespace dftfe
class MultiVectorPoissonLinearSolverProblem<
dftfe::utils::MemorySpace::HOST> (line 722) | class MultiVectorPoissonLinearSolverProblem<
FILE: src/poisson/poissonSolverProblem.cc
type dftfe (line 24) | namespace dftfe
FILE: src/poisson/poissonSolverProblem.inst.cc
class poissonSolverProblem<2> (line 1) | class poissonSolverProblem<2>
class poissonSolverProblem<3> (line 2) | class poissonSolverProblem<3>
class poissonSolverProblem<4> (line 3) | class poissonSolverProblem<4>
class poissonSolverProblem<5> (line 4) | class poissonSolverProblem<5>
class poissonSolverProblem<6> (line 5) | class poissonSolverProblem<6>
class poissonSolverProblem<7> (line 6) | class poissonSolverProblem<7>
class poissonSolverProblem<8> (line 7) | class poissonSolverProblem<8>
class poissonSolverProblem<9> (line 8) | class poissonSolverProblem<9>
class poissonSolverProblem<10> (line 9) | class poissonSolverProblem<10>
class poissonSolverProblem<11> (line 10) | class poissonSolverProblem<11>
class poissonSolverProblem<12> (line 11) | class poissonSolverProblem<12>
class poissonSolverProblem<13> (line 12) | class poissonSolverProblem<13>
class poissonSolverProblem<14> (line 13) | class poissonSolverProblem<14>
class poissonSolverProblem<15> (line 14) | class poissonSolverProblem<15>
class poissonSolverProblem<16> (line 15) | class poissonSolverProblem<16>
FILE: src/poisson/poissonSolverProblemDevice.cc
type dftfe (line 26) | namespace dftfe
FILE: src/poisson/poissonSolverProblemDevice.inst.cc
class poissonSolverProblemDevice<2> (line 1) | class poissonSolverProblemDevice<2>
class poissonSolverProblemDevice<3> (line 2) | class poissonSolverProblemDevice<3>
class poissonSolverProblemDevice<4> (line 3) | class poissonSolverProblemDevice<4>
class poissonSolverProblemDevice<5> (line 4) | class poissonSolverProblemDevice<5>
class poissonSolverProblemDevice<6> (line 5) | class poissonSolverProblemDevice<6>
class poissonSolverProblemDevice<7> (line 6) | class poissonSolverProblemDevice<7>
class poissonSolverProblemDevice<8> (line 7) | class poissonSolverProblemDevice<8>
class poissonSolverProblemDevice<9> (line 8) | class poissonSolverProblemDevice<9>
class poissonSolverProblemDevice<10> (line 9) | class poissonSolverProblemDevice<10>
class poissonSolverProblemDevice<11> (line 10) | class poissonSolverProblemDevice<11>
class poissonSolverProblemDevice<12> (line 11) | class poissonSolverProblemDevice<12>
class poissonSolverProblemDevice<13> (line 12) | class poissonSolverProblemDevice<13>
class poissonSolverProblemDevice<14> (line 13) | class poissonSolverProblemDevice<14>
class poissonSolverProblemDevice<15> (line 14) | class poissonSolverProblemDevice<15>
class poissonSolverProblemDevice<16> (line 15) | class poissonSolverProblemDevice<16>
FILE: src/pseudo/oncv/atomCenteredPostProcessing.cc
type dftfe (line 7) | namespace dftfe
class atomCenteredOrbitalsPostProcessing<
dataTypes::number,
dftfe::utils::MemorySpace::HOST> (line 1140) | class atomCenteredOrbitalsPostProcessing<
class atomCenteredOrbitalsPostProcessing<
dataTypes::number,
dftfe::utils::MemorySpace::DEVICE> (line 1145) | class atomCenteredOrbitalsPostProcessing<
FILE: src/pseudo/oncv/oncvClass.cc
type dftfe (line 20) | namespace dftfe
type internal (line 22) | namespace internal
function computeRealToComplexYlmRotMatrixElements (line 24) | std::complex<double>
function computeRealToComplexYlmRotMatrixElements (line 45) | std::complex<double>
function computeClebschGordonCeoff (line 67) | double
function computefcoeff (line 93) | std::complex<double>
class oncvClass<dataTypes::number, dftfe::utils::MemorySpace::HOST> (line 1023) | class oncvClass<dataTypes::number, dftfe::utils::MemorySpace::HOST>
class oncvClass<dataTypes::number,
dftfe::utils::MemorySpace::DEVICE> (line 1025) | class oncvClass<dataTypes::number,
FILE: src/solvers/BFGSInverseDFTSolver.cpp
type dftfe (line 22) | namespace dftfe
function to_string_with_precision (line 27) | std::string
function vecAdd (line 38) | void
function vecScale (line 49) | void
class BFGSInverseDFTSolver<2, 2, dftfe::utils::MemorySpace::HOST> (line 540) | class BFGSInverseDFTSolver<2, 2, dftfe::utils::MemorySpace::HOST>
class BFGSInverseDFTSolver<4, 4, dftfe::utils::MemorySpace::HOST> (line 541) | class BFGSInverseDFTSolver<4, 4, dftfe::utils::MemorySpace::HOST>
class BFGSInverseDFTSolver<2, 2, dftfe::utils::MemorySpace::DEVICE> (line 543) | class BFGSInverseDFTSolver<2, 2, dftfe::utils::MemorySpace::DEVICE>
class BFGSInverseDFTSolver<4, 4, dftfe::utils::MemorySpace::DEVICE> (line 544) | class BFGSInverseDFTSolver<4, 4, dftfe::utils::MemorySpace::DEVICE>
FILE: src/solvers/MultiVectorCGSolver.cpp
type dftfe (line 22) | namespace dftfe
FILE: src/solvers/MultiVectorMinResSolver.cpp
type dftfe (line 22) | namespace dftfe
FILE: src/solvers/cgSolvers/BFGSNonLinearSolver.cc
type dftfe (line 23) | namespace dftfe
type internalBFGS (line 64) | namespace internalBFGS
function computeL2Norm (line 69) | double
function computePNorm (line 80) | double
function computePdot (line 111) | double
function computeLInfNorm (line 143) | double
function dot (line 157) | double
function axpy (line 173) | void
function computeSymmetricRankOneUpdate (line 188) | void
function computeEigenSpectrum (line 209) | void
function computeEigenSpectrumGeneralized (line 266) | void
function linearSolve (line 326) | void
function computeDetNormalizationFactor (line 353) | double
FILE: src/solvers/cgSolvers/LBFGSNonLinearSolver.cc
type dftfe (line 23) | namespace dftfe
type internalLBFGS (line 59) | namespace internalLBFGS
function computeL2Norm (line 64) | double
function computePNorm (line 75) | double
function computePdot (line 105) | double
function computeLInfNorm (line 137) | double
function dot (line 151) | double
function axpy (line 167) | void
function computeEigenSpectrum (line 183) | void
function linearSolve (line 238) | void
function computeDetNormalizationFactor (line 265) | double
FILE: src/solvers/cgSolvers/cgPRPNonLinearSolver.cc
type dftfe (line 23) | namespace dftfe
FILE: src/solvers/dealiiLinearSolver.cc
type dftfe (line 22) | namespace dftfe
FILE: src/solvers/dealiiLinearSolverProblem.cc
type dftfe (line 21) | namespace dftfe
FILE: src/solvers/eigenSolver.cc
type dftfe (line 30) | namespace dftfe
FILE: src/solvers/eigenSolvers/chebyshevOrthogonalizedSubspaceIterationSolver.cc
type dftfe (line 44) | namespace dftfe
type chebyshevOrthogonalizedSubspaceIterationSolverInternal (line 46) | namespace chebyshevOrthogonalizedSubspaceIterationSolverInternal
function setChebyshevOrder (line 48) | dftfe::uInt
function pointWiseScaleWithDiagonal (line 59) | void
FILE: src/solvers/eigenSolvers/chebyshevOrthogonalizedSubspaceIterationSolverDevice.cc
type dftfe (line 45) | namespace dftfe
type internal (line 49) | namespace internal
function setChebyshevOrder (line 51) | dftfe::uInt
FILE: src/solvers/linearSolver.cc
type dftfe (line 21) | namespace dftfe
FILE: src/solvers/linearSolverCGDevice.cc
type dftfe (line 24) | namespace dftfe
FILE: src/solvers/linearSolverCGDeviceKernels.cc
type dftfe (line 3) | namespace dftfe
function applyPreconditionAndComputeDotProductDevice (line 268) | void
function applyPreconditionComputeDotProductAndSaddDevice (line 294) | void
function scaleXRandComputeNormDevice (line 320) | void
function sadd (line 348) | void
FILE: src/solvers/linearSolverDevice.cc
type dftfe (line 21) | namespace dftfe
FILE: src/solvers/linearSolverProblemDevice.cc
type dftfe (line 21) | namespace dftfe
FILE: src/solvers/nonLinearSolver.cc
type dftfe (line 27) | namespace dftfe
FILE: src/solvers/nonlinearSolverProblem.cc
type dftfe (line 22) | namespace dftfe
FILE: src/symmetry/groupSymmetry.cc
type dftfe (line 24) | namespace dftfe
FILE: src/triangulation/meshMovement/meshMovement.cc
type dftfe (line 23) | namespace dftfe
type meshMovementUtils (line 25) | namespace meshMovementUtils
function getFractionalCoordinates (line 44) | std::vector<double>
FILE: src/triangulation/meshMovement/meshMovementAffineTransform.cc
type dftfe (line 23) | namespace dftfe
FILE: src/triangulation/meshMovement/meshMovementGaussian.cc
type dftfe (line 23) | namespace dftfe
FILE: src/triangulation/triangulationManager/generateMesh.cc
type dftfe (line 18) | namespace dftfe
type quadData (line 20) | struct quadData
type internal (line 25) | namespace internal
function checkTriangulationEqualityAcrossProcessorPools (line 27) | void
function computeMeshMetrics (line 56) | void
function computeLocalFiniteElementError (line 108) | void
FILE: src/triangulation/triangulationManager/restartUtils.cc
type dftfe (line 26) | namespace dftfe
FILE: src/triangulation/triangulationManager/triangulationManager.cc
type dftfe (line 34) | namespace dftfe
FILE: utils/BLASWrapperDevice.cc
type dftfe (line 63) | namespace dftfe
type utils (line 65) | namespace utils
function makeDataTypeDeviceBlasCompatible (line 70) | inline auto
function makeDataTypeDeviceBlasCompatible (line 78) | inline double
function makeDataTypeDeviceBlasCompatible (line 84) | inline float
function hipblasDoubleComplex (line 113) | inline hipblasDoubleComplex
function hipblasComplex (line 119) | inline hipblasComplex
function hipblasComplex (line 125) | inline hipblasComplex *
function hipblasComplex (line 131) | inline const hipblasComplex *
function hipblasDoubleComplex (line 137) | inline hipblasDoubleComplex *
function hipblasDoubleComplex (line 143) | inline const hipblasDoubleComplex *
type linearAlgebra (line 151) | namespace linearAlgebra
FILE: utils/BLASWrapperDeviceKernels.cc
type dftfe (line 17) | namespace dftfe
function DFTFE_CREATE_KERNEL (line 492) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 518) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 547) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 575) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 614) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 652) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 681) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 709) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 747) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 784) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 812) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 840) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 879) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 917) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 946) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 974) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 1013) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 1051) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 1083) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 1114) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 1145) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 1162) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 1179) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 1204) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 1221) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 1238) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 1413) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 1434) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 1456) | DFTFE_CREATE_KERNEL(
FILE: utils/BLASWrapperHost.cc
type dftfe (line 20) | namespace dftfe
type linearAlgebra (line 22) | namespace linearAlgebra
FILE: utils/Cell.t.cc
type dftfe (line 3) | namespace dftfe
type utils (line 5) | namespace utils
FILE: utils/DeviceAPICalls.cu.cc
type dftfe (line 26) | namespace dftfe
type utils (line 28) | namespace utils
function __global__ (line 33) | __global__ void
function deviceError_t (line 46) | deviceError_t
function deviceError_t (line 55) | deviceError_t
function deviceError_t (line 63) | deviceError_t
function deviceError_t (line 71) | deviceError_t
function deviceError_t (line 79) | deviceError_t
function deviceError_t (line 87) | deviceError_t
function deviceError_t (line 95) | deviceError_t
function deviceSetValue (line 104) | void
function deviceError_t (line 155) | deviceError_t
function deviceError_t (line 163) | deviceError_t
function deviceError_t (line 171) | deviceError_t
function deviceError_t (line 179) | deviceError_t
function deviceError_t (line 187) | deviceError_t
function deviceError_t (line 194) | deviceError_t
function deviceError_t (line 202) | deviceError_t
function deviceError_t (line 217) | deviceError_t
function deviceError_t (line 231) | deviceError_t
function deviceError_t (line 245) | deviceError_t
function deviceError_t (line 253) | deviceError_t
function deviceError_t (line 265) | deviceError_t
function deviceError_t (line 277) | deviceError_t
function deviceError_t (line 289) | deviceError_t
function deviceError_t (line 311) | deviceError_t
function deviceError_t (line 319) | deviceError_t
function deviceError_t (line 327) | deviceError_t
function deviceError_t (line 335) | deviceError_t
function deviceError_t (line 343) | deviceError_t
function deviceError_t (line 351) | deviceError_t
function deviceError_t (line 359) | deviceError_t
FILE: utils/DeviceAPICalls.hip.cc
type dftfe (line 27) | namespace dftfe
type utils (line 29) | namespace utils
function __global__ (line 34) | __global__ void
function __global__ (line 46) | __global__ void
function deviceError_t (line 53) | deviceError_t
function deviceError_t (line 65) | deviceError_t
function deviceError_t (line 73) | deviceError_t
function deviceError_t (line 81) | deviceError_t
function deviceError_t (line 89) | deviceError_t
function deviceError_t (line 97) | deviceError_t
function deviceError_t (line 105) | deviceError_t
function deviceSetValue (line 114) | void
function deviceError_t (line 168) | deviceError_t
function deviceError_t (line 176) | deviceError_t
function deviceError_t (line 185) | deviceError_t
function deviceError_t (line 193) | deviceError_t
function deviceError_t (line 201) | deviceError_t
function deviceError_t (line 208) | deviceError_t
function deviceError_t (line 216) | deviceError_t
function deviceError_t (line 231) | deviceError_t
function deviceError_t (line 245) | deviceError_t
function deviceError_t (line 259) | deviceError_t
function deviceError_t (line 267) | deviceError_t
function deviceError_t (line 279) | deviceError_t
function deviceError_t (line 291) | deviceError_t
function deviceError_t (line 303) | deviceError_t
function deviceError_t (line 324) | deviceError_t
function deviceError_t (line 332) | deviceError_t
function deviceError_t (line 340) | deviceError_t
function deviceError_t (line 348) | deviceError_t
function deviceError_t (line 356) | deviceError_t
function deviceError_t (line 364) | deviceError_t
function deviceError_t (line 372) | deviceError_t
FILE: utils/DeviceAPICalls.sycl.cc
type dftfe (line 28) | namespace dftfe
type utils (line 30) | namespace utils
function setValueKernel (line 35) | void
function deviceError_t (line 53) | deviceError_t
function deviceError_t (line 67) | deviceError_t
function deviceError_t (line 87) | deviceError_t
function deviceError_t (line 94) | deviceError_t
function deviceError_t (line 101) | deviceError_t
function deviceError_t (line 111) | deviceError_t
function deviceError_t (line 128) | deviceError_t
function deviceSetValue (line 139) | void
function deviceError_t (line 200) | deviceError_t
function deviceError_t (line 218) | deviceError_t
function deviceError_t (line 232) | deviceError_t
function deviceError_t (line 246) | deviceError_t
function deviceError_t (line 256) | deviceError_t
function deviceError_t (line 272) | deviceError_t
function deviceError_t (line 282) | deviceError_t
function deviceError_t (line 297) | deviceError_t
function deviceError_t (line 311) | deviceError_t
function deviceError_t (line 325) | deviceError_t
function deviceError_t (line 333) | deviceError_t
function deviceError_t (line 352) | deviceError_t
function deviceError_t (line 371) | deviceError_t
function deviceError_t (line 390) | deviceError_t
function deviceError_t (line 406) | deviceError_t
function deviceError_t (line 418) | deviceError_t
function deviceError_t (line 425) | deviceError_t
function deviceError_t (line 431) | deviceError_t
function deviceError_t (line 437) | deviceError_t
function deviceError_t (line 445) | deviceError_t
function deviceError_t (line 452) | deviceError_t
FILE: utils/DeviceDirectCCLWrapper.cc
type dftfe (line 35) | namespace dftfe
type utils (line 37) | namespace utils
FILE: utils/DeviceKernelsGeneric.cc
type dftfe (line 26) | namespace dftfe
type utils (line 28) | namespace utils
type deviceKernelsGeneric (line 30) | namespace deviceKernelsGeneric
function setupDevice (line 32) | void
FILE: utils/Exceptions.cc
type dftfe (line 23) | namespace dftfe
type utils (line 25) | namespace utils
class ExceptionWithMsg (line 32) | class ExceptionWithMsg : public std::exception
method ExceptionWithMsg (line 35) | ExceptionWithMsg(std::string const &msg)
function throwException (line 51) | void
FILE: utils/FEBasisOperations.cc
type dftfe (line 21) | namespace dftfe
type basis (line 23) | namespace basis
class FEBasisOperations<double,
double,
dftfe::utils::MemorySpace::HOST> (line 4046) | class FEBasisOperations<double,
class FEBasisOperations<std::complex<double>,
double,
dftfe::utils::MemorySpace::HOST> (line 4055) | class FEBasisOperations<std::complex<double>,
class FEBasisOperations<double,
double,
dftfe::utils::MemorySpace::DEVICE> (line 4060) | class FEBasisOperations<double,
class FEBasisOperations<std::complex<double>,
double,
dftfe::utils::MemorySpace::DEVICE> (line 4068) | class FEBasisOperations<std::complex<double>,
FILE: utils/FEBasisOperationsKernels.cc
type dftfe (line 22) | namespace dftfe
type basis (line 24) | namespace basis
class FEBasisOperations<std::complex<double>,
double,
dftfe::utils::MemorySpace::HOST> (line 475) | class FEBasisOperations<std::complex<double>,
class FEBasisOperations<double,
double,
dftfe::utils::MemorySpace::HOST> (line 480) | class FEBasisOperations<double,
class FEBasisOperations<double,
double,
dftfe::utils::MemorySpace::DEVICE> (line 484) | class FEBasisOperations<double,
class FEBasisOperations<std::complex<double>,
double,
dftfe::utils::MemorySpace::DEVICE> (line 488) | class FEBasisOperations<std::complex<double>,
FILE: utils/FEBasisOperationsKernelsInternalDevice.cc
type dftfe (line 21) | namespace dftfe
type basis (line 131) | namespace basis
type FEBasisOperationsKernelsInternal (line 133) | namespace FEBasisOperationsKernelsInternal
function reshapeFromNonAffineLayoutDevice (line 137) | void
function reshapeToNonAffineLayoutDevice (line 160) | void
function scaleQuadratureDataWithDiagonalJacobianDevice (line 183) | void
FILE: utils/FEBasisOperationsKernelsInternalHost.cc
type dftfe (line 25) | namespace dftfe
type basis (line 27) | namespace basis
type FEBasisOperationsKernelsInternal (line 29) | namespace FEBasisOperationsKernelsInternal
function reshapeFromNonAffineLayoutHost (line 32) | void
function reshapeToNonAffineLayoutHost (line 50) | void
function scaleQuadratureDataWithDiagonalJacobianHost (line 68) | void
FILE: utils/FECell.t.cc
type dftfe (line 3) | namespace dftfe
type utils (line 5) | namespace utils
FILE: utils/FiniteDifference.cc
type dftfe (line 6) | namespace dftfe
type utils (line 8) | namespace utils
FILE: utils/MPICommunicatorP2P.cc
type dftfe (line 28) | namespace dftfe
type utils (line 30) | namespace utils
type mpi (line 32) | namespace mpi
class MPICommunicatorP2P<double,
dftfe::utils::MemorySpace::DEVICE> (line 2183) | class MPICommunicatorP2P<double,
class MPICommunicatorP2P<float,
dftfe::utils::MemorySpace::DEVICE> (line 2185) | class MPICommunicatorP2P<float,
class MPICommunicatorP2P<std::complex<double>,
dftfe::utils::MemorySpace::DEVICE> (line 2187) | class MPICommunicatorP2P<std::complex<double>,
class MPICommunicatorP2P<std::complex<float>,
dftfe::utils::MemorySpace::DEVICE> (line 2189) | class MPICommunicatorP2P<std::complex<float>,
class MPICommunicatorP2P<double,
dftfe::utils::MemorySpace::HOST_PINNED> (line 2192) | class MPICommunicatorP2P<double,
class MPICommunicatorP2P<float,
dftfe::utils::MemorySpace::HOST_PINNED> (line 2194) | class MPICommunicatorP2P<float,
class MPICommunicatorP2P<std::complex<double>,
dftfe::utils::MemorySpace::HOST_PINNED> (line 2196) | class MPICommunicatorP2P<std::complex<double>,
class MPICommunicatorP2P<std::complex<float>,
dftfe::utils::MemorySpace::HOST_PINNED> (line 2198) | class MPICommunicatorP2P<std::complex<float>,
class MPICommunicatorP2P<double,
dftfe::utils::MemorySpace::HOST> (line 2203) | class MPICommunicatorP2P<double,
class MPICommunicatorP2P<float, dftfe::utils::MemorySpace::HOST> (line 2205) | class MPICommunicatorP2P<float, dftfe::utils::MemorySpace::HOST>
class MPICommunicatorP2P<std::complex<double>,
dftfe::utils::MemorySpace::HOST> (line 2206) | class MPICommunicatorP2P<std::complex<double>,
class MPICommunicatorP2P<std::complex<float>,
dftfe::utils::MemorySpace::HOST> (line 2208) | class MPICommunicatorP2P<std::complex<float>,
FILE: utils/MPICommunicatorP2PKernels.cc
type dftfe (line 28) | namespace dftfe
type utils (line 30) | namespace utils
class MPICommunicatorP2PKernels<double,
dftfe::utils::MemorySpace::HOST> (line 131) | class MPICommunicatorP2PKernels<double,
class MPICommunicatorP2PKernels<float,
dftfe::utils::MemorySpace::HOST> (line 133) | class MPICommunicatorP2PKernels<float,
class MPICommunicatorP2PKernels<std::complex<double>,
dftfe::utils::MemorySpace::HOST> (line 135) | class MPICommunicatorP2PKernels<std::complex<double>,
class MPICommunicatorP2PKernels<std::complex<float>,
dftfe::utils::MemorySpace::HOST> (line 137) | class MPICommunicatorP2PKernels<std::complex<float>,
class MPICommunicatorP2PKernels<
double,
dftfe::utils::MemorySpace::HOST_PINNED> (line 361) | class MPICommunicatorP2PKernels<
class MPICommunicatorP2PKernels<
float,
dftfe::utils::MemorySpace::HOST_PINNED> (line 364) | class MPICommunicatorP2PKernels<
class MPICommunicatorP2PKernels<
std::complex<double>,
dftfe::utils::MemorySpace::HOST_PINNED> (line 367) | class MPICommunicatorP2PKernels<
class MPICommunicatorP2PKernels<
std::complex<float>,
dftfe::utils::MemorySpace::HOST_PINNED> (line 370) | class MPICommunicatorP2PKernels<
FILE: utils/MPICommunicatorP2PKernelsDevice.cc
type dftfe (line 40) | namespace dftfe
type utils (line 42) | namespace utils
class MPICommunicatorP2PKernels<double,
dftfe::utils::MemorySpace::DEVICE> (line 482) | class MPICommunicatorP2PKernels<double,
class MPICommunicatorP2PKernels<float,
dftfe::utils::MemorySpace::DEVICE> (line 484) | class MPICommunicatorP2PKernels<float,
class MPICommunicatorP2PKernels<std::complex<double>,
dftfe::utils::MemorySpace::DEVICE> (line 486) | class MPICommunicatorP2PKernels<std::complex<double>,
class MPICommunicatorP2PKernels<std::complex<float>,
dftfe::utils::MemorySpace::DEVICE> (line 488) | class MPICommunicatorP2PKernels<std::complex<float>,
FILE: utils/MPIRequestersNBX.cc
type dftfe (line 28) | namespace dftfe
type utils (line 30) | namespace utils
type mpi (line 32) | namespace mpi
FILE: utils/MPIWriteOnFile.cpp
type dftfe (line 30) | namespace dftfe
type dftUtils (line 32) | namespace dftUtils
FILE: utils/MemoryManager.cc
type dftfe (line 35) | namespace dftfe
type utils (line 37) | namespace utils
class MemoryManager<int, dftfe::utils::MemorySpace::DEVICE> (line 130) | class MemoryManager<int, dftfe::utils::MemorySpace::DEVICE>
class MemoryManager<unsigned int,
dftfe::utils::MemorySpace::DEVICE> (line 132) | class MemoryManager<unsigned int,
class MemoryManager<long int, dftfe::utils::MemorySpace::DEVICE> (line 135) | class MemoryManager<long int, dftfe::utils::MemorySpace::DEVICE>
class MemoryManager<unsigned long int,
dftfe::utils::MemorySpace::DEVICE> (line 137) | class MemoryManager<unsigned long int,
class MemoryManager<bool, dftfe::utils::MemorySpace::DEVICE> (line 140) | class MemoryManager<bool, dftfe::utils::MemorySpace::DEVICE>
class MemoryManager<double, dftfe::utils::MemorySpace::DEVICE> (line 142) | class MemoryManager<double, dftfe::utils::MemorySpace::DEVICE>
class MemoryManager<float, dftfe::utils::MemorySpace::DEVICE> (line 143) | class MemoryManager<float, dftfe::utils::MemorySpace::DEVICE>
class MemoryManager<std::complex<double>,
dftfe::utils::MemorySpace::DEVICE> (line 144) | class MemoryManager<std::complex<double>,
class MemoryManager<std::complex<float>,
dftfe::utils::MemorySpace::DEVICE> (line 146) | class MemoryManager<std::complex<float>,
class MemoryManager<uint16_t, dftfe::utils::MemorySpace::DEVICE> (line 148) | class MemoryManager<uint16_t, dftfe::utils::MemorySpace::DEVICE>
class MemoryManager<std::complex<uint16_t>,
dftfe::utils::MemorySpace::DEVICE> (line 149) | class MemoryManager<std::complex<uint16_t>,
class MemoryManager<int, dftfe::utils::MemorySpace::HOST_PINNED> (line 151) | class MemoryManager<int, dftfe::utils::MemorySpace::HOST_PINNED>
class MemoryManager<unsigned int,
dftfe::utils::MemorySpace::HOST_PINNED> (line 153) | class MemoryManager<unsigned int,
class MemoryManager<long int,
dftfe::utils::MemorySpace::HOST_PINNED> (line 156) | class MemoryManager<long int,
class MemoryManager<unsigned long int,
dftfe::utils::MemorySpace::HOST_PINNED> (line 159) | class MemoryManager<unsigned long int,
class MemoryManager<bool, dftfe::utils::MemorySpace::HOST_PINNED> (line 162) | class MemoryManager<bool, dftfe::utils::MemorySpace::HOST_PINNED>
class MemoryManager<double,
dftfe::utils::MemorySpace::HOST_PINNED> (line 165) | class MemoryManager<double,
class MemoryManager<float, dftfe::utils::MemorySpace::HOST_PINNED> (line 167) | class MemoryManager<float, dftfe::utils::MemorySpace::HOST_PINNED>
class MemoryManager<std::complex<double>,
dftfe::utils::MemorySpace::HOST_PINNED> (line 168) | class MemoryManager<std::complex<double>,
class MemoryManager<std::complex<float>,
dftfe::utils::MemorySpace::HOST_PINNED> (line 170) | class MemoryManager<std::complex<float>,
class MemoryManager<uint16_t,
dftfe::utils::MemorySpace::HOST_PINNED> (line 172) | class MemoryManager<uint16_t,
class MemoryManager<std::complex<uint16_t>,
dftfe::utils::MemorySpace::HOST_PINNED> (line 174) | class MemoryManager<std::complex<uint16_t>,
class MemoryManager<int, dftfe::utils::MemorySpace::HOST> (line 178) | class MemoryManager<int, dftfe::utils::MemorySpace::HOST>
class MemoryManager<unsigned int, dftfe::utils::MemorySpace::HOST> (line 180) | class MemoryManager<unsigned int, dftfe::utils::MemorySpace::HOST>
class MemoryManager<long int, dftfe::utils::MemorySpace::HOST> (line 182) | class MemoryManager<long int, dftfe::utils::MemorySpace::HOST>
class MemoryManager<unsigned long int,
dftfe::utils::MemorySpace::HOST> (line 184) | class MemoryManager<unsigned long int,
class MemoryManager<bool, dftfe::utils::MemorySpace::HOST> (line 187) | class MemoryManager<bool, dftfe::utils::MemorySpace::HOST>
class MemoryManager<double, dftfe::utils::MemorySpace::HOST> (line 190) | class MemoryManager<double, dftfe::utils::MemorySpace::HOST>
class MemoryManager<float, dftfe::utils::MemorySpace::HOST> (line 191) | class MemoryManager<float, dftfe::utils::MemorySpace::HOST>
class MemoryManager<std::complex<double>,
dftfe::utils::MemorySpace::HOST> (line 192) | class MemoryManager<std::complex<double>,
class MemoryManager<std::complex<float>,
dftfe::utils::MemorySpace::HOST> (line 194) | class MemoryManager<std::complex<float>,
class MemoryManager<uint16_t, dftfe::utils::MemorySpace::HOST> (line 196) | class MemoryManager<uint16_t, dftfe::utils::MemorySpace::HOST>
class MemoryManager<std::complex<uint16_t>,
dftfe::utils::MemorySpace::HOST> (line 197) | class MemoryManager<std::complex<uint16_t>,
FILE: utils/MemoryTransferKernelsDevice.cc
type dftfe (line 25) | namespace dftfe
type utils (line 27) | namespace utils
type memoryTransferKernelsDevice (line 29) | namespace memoryTransferKernelsDevice
function deviceMemcpyD2H (line 31) | void
function deviceMemcpyH2D (line 37) | void
function deviceMemcpyD2D (line 43) | void
FILE: utils/NodalData.cpp
type dftfe (line 8) | namespace dftfe
type dftUtils (line 10) | namespace dftUtils
FILE: utils/PeriodicTable.cc
type dftfe (line 23) | namespace dftfe
type pseudoUtils (line 25) | namespace pseudoUtils
FILE: utils/QuadDataCompositeWrite.cpp
type dftfe (line 4) | namespace dftfe
type dftUtils (line 6) | namespace dftUtils
FILE: utils/RTreeBox.t.cc
type dftfe (line 22) | namespace dftfe
type utils (line 24) | namespace utils
type RTreeBoxInternal (line 26) | namespace RTreeBoxInternal
function convertToBBox (line 29) | BG::model::box<BG::model::point<double, dim, BG::cs::cartesian>>
FILE: utils/RTreePoint.t.cc
type dftfe (line 23) | namespace dftfe
type utils (line 25) | namespace utils
function assignValueToBoostPoint (line 35) | void
type RTreePointInternal (line 73) | namespace RTreePointInternal
function convertToBBox (line 76) | BG::model::box<BG::model::point<double, dim, BG::cs::cartesian>>
FILE: utils/SphericalFunctionUtil.cpp
type dftfe (line 25) | namespace dftfe
type utils (line 27) | namespace utils
type sphUtils (line 29) | namespace sphUtils
function Am (line 34) | inline double
function Blm (line 43) | inline double
function convertCartesianToSpherical (line 55) | void
function Clm (line 86) | double
function Qm (line 93) | double
function dQmDPhi (line 104) | double
function d2QmDPhi2 (line 115) | double
function Plm (line 126) | double
function dPlmDTheta (line 141) | double
function d2PlmDTheta2 (line 175) | double
function YlmReal (line 207) | double
function dYlmReal (line 220) | std::vector<double>
function d2YlmReal (line 238) | std::vector<double>
function getJInv (line 256) | std::vector<std::vector<double>>
FILE: utils/StringOperations.cpp
type dftfe (line 30) | namespace dftfe
type utils (line 32) | namespace utils
type stringOps (line 34) | namespace stringOps
function strToInt (line 36) | bool
function strToDouble (line 50) | bool
function trim (line 64) | void
function trimCopy (line 70) | std::string
function split (line 76) | std::vector<std::string>
FILE: utils/constraintMatrixInfo.cc
type dftfe (line 22) | namespace dftfe
type dftUtils (line 27) | namespace dftUtils
function callaxpy (line 34) | void
function callaxpy (line 48) | void
function callaxpy (line 62) | void
function callaxpy (line 76) | void
class constraintMatrixInfo<dftfe::utils::MemorySpace::HOST> (line 583) | class constraintMatrixInfo<dftfe::utils::MemorySpace::HOST>
FILE: utils/constraintMatrixInfoDevice.cc
type dftfe (line 24) | namespace dftfe
type dftUtils (line 27) | namespace dftUtils
class constraintMatrixInfo<dftfe::utils::MemorySpace::DEVICE> (line 379) | class constraintMatrixInfo<dftfe::utils::MemorySpace::DEVICE>
FILE: utils/constraintMatrixInfoDeviceKernels.cc
type dftfe (line 4) | namespace dftfe
type dftUtils (line 7) | namespace dftUtils
function DFTFE_CREATE_KERNEL (line 12) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 59) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 106) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 141) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 198) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 255) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 301) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 357) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 404) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 460) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 484) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 508) | DFTFE_CREATE_KERNEL(
function DFTFE_CREATE_KERNEL (line 535) | DFTFE_CREATE_KERNEL(
function distributeDevice (line 562) | void
function distributeSlaveToMasterAtomicAddDevice (line 594) | void
function setzeroDevice (line 623) | void
function scaleConstraintsDevice (line 643) | void
FILE: utils/dftParameters.cc
type dftfe (line 27) | namespace dftfe
type internalDftParameters (line 29) | namespace internalDftParameters
function declare_parameters (line 31) | void
FILE: utils/dftUtils.cc
type dftfe (line 41) | namespace dftfe
type dftUtils (line 43) | namespace dftUtils
function getCompositeGeneratorVal (line 45) | double
function getPartialOccupancy (line 57) | double
function getPartialOccupancyDer (line 68) | double
function createBoundingBoxForSphere (line 83) | dealii::BoundingBox<3>
function cross_product (line 99) | void
function transformDomainBoundingVectors (line 112) | void
function printCurrentMemoryUsage (line 134) | void
function writeDataVTUParallelLowestPoolId (line 175) | void
function createBandParallelizationIndices (line 241) | void
function createKpointParallelizationIndices (line 266) | void
function MPI_Comm (line 346) | MPI_Comm &
function MPI_Comm (line 352) | MPI_Comm &
FILE: utils/fileReaders.cc
type dftfe (line 28) | namespace dftfe
type dftUtils (line 30) | namespace dftUtils
function readFile (line 33) | void
function readFile (line 74) | void
function readPsiFile (line 128) | dftfe::Int
function readRelaxationFlagsFile (line 172) | void
function moveFile (line 225) | void
function copyFile (line 255) | void
function verifyCheckpointFileExists (line 275) | void
function writeDataIntoFile (line 292) | void
function writeDataIntoFile (line 323) | void
FILE: utils/functionalTests/testDataTransfer.cpp
type functionalTest (line 25) | namespace functionalTest
function value (line 29) | double
function real_part (line 37) | double
function imaginary_part (line 43) | double
function real_part (line 49) | double
function imaginary_part (line 55) | double
function conj_compl (line 61) | double
function conj_compl (line 67) | std::complex<double>
function testAccumulateInsert (line 74) | void
function testTransferFromParentToChildIncompatiblePartitioning (line 209) | void
FILE: utils/functionalTests/testMultiVectorCGForPoisson.cpp
type functionalTest (line 28) | namespace functionalTest
function testMultiVectorPoissonSolver (line 31) | void
FILE: utils/pseudoConverter.cc
type dftfe (line 30) | namespace dftfe
type pseudoUtils (line 32) | namespace pseudoUtils
function ends_with (line 34) | bool
function isupf (line 43) | bool
function isxml (line 49) | bool
function convert (line 56) | std::vector<dftfe::Int>
FILE: utils/runParameters.cc
type dftfe (line 24) | namespace dftfe
type internalRunParameters (line 26) | namespace internalRunParameters
function declare_parameters (line 28) | void
FILE: utils/vectorTools/vectorUtilities.cc
type dftfe (line 25) | namespace dftfe
type vectorTools (line 27) | namespace vectorTools
function makeAffineConstraintsConsistentInParallel (line 29) | void
function createParallelConstraintMatrixFromSerial (line 49) | void
function createDealiiVector (line 237) | void
function computeCellLocalIndexSetMap (line 349) | void
function computeCellLocalIndexSetMap (line 414) | void
function computeCellLocalIndexSetMap (line 571) | void
function copyFlattenedSTLVecToSingleCompVec (line 697) | void
function copyFlattenedSTLVecToSingleCompVec (line 734) | void
function copyFlattenedSTLVecToSingleCompVec (line 763) | void
function copyFlattenedDealiiVecToSingleCompVec (line 792) | void
function copyFlattenedDealiiVecToSingleCompVec (line 861) | void
function copySingleCompVecToFlattenedDealiiVec (line 920) | void
function copySingleCompVecToFlattenedDealiiVec (line 965) | void
function copySingleCompVecToFlattenedSTLVec (line 1000) | void
function copySingleCompVecToFlattenedSTLVec (line 1041) | void
function classifyInteriorSurfaceNodesInCell (line 1071) | void
function classifyInteriorSurfaceNodesInGlobalArray (line 1107) | void
function createBoundingBoxTriaLocallyOwned (line 1159) | std::pair<dealii::Point<3>, dealii::Point<3>>
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Download .json
Condensed preview — 1783 files, each showing path, character count, and a content snippet. Download the .json file for the full structured content (101,247K chars).
[
{
"path": ".clang-format",
"chars": 4880,
"preview": "#\n# The clang-format (Clang 6) style file used by deal.II.\n#\n## This file is adapted by Sambit Das for use with DFT-FE c"
},
{
"path": ".github/workflows/documentation.yml",
"chars": 935,
"preview": "name: documentation\n\n# Controls when the action will run. Triggers the workflow on push or pull request\n# events but onl"
},
{
"path": ".gitignore",
"chars": 845,
"preview": "# Compiled Object files\n*.slo\n*.lo\n*.o\n*.obj\n\n# Compiled Dynamic libraries\n*.so\n*.dylib\n*.dll\n\n# Compiled Static librari"
},
{
"path": "CMakeLists.txt",
"chars": 24693,
"preview": "##\n# CMakeList file for DFT-FE\n##\nCMAKE_MINIMUM_REQUIRED(VERSION 3.17)\nset(CMAKE_CXX_STANDARD 17\n CACHE STRING \"Mini"
},
{
"path": "Doxyfile",
"chars": 104499,
"preview": "# Doxyfile 1.8.11\n\n# This file describes the settings to be used by the documentation system\n# doxygen (www.doxygen.org)"
},
{
"path": "LICENSE",
"chars": 25464,
"preview": "This directory contains the DFT-FE code developed and maintained by \nthe Computational Materials Physics Group, Departme"
},
{
"path": "README.md",
"chars": 5664,
"preview": "DFT-FE : Density Functional Theory With Finite-Elements \n=======================================================\n\n\nAbout"
},
{
"path": "authors",
"chars": 3196,
"preview": "Copyright (c) 2017-2025 The Regents of the University of Michigan\n\nThe origins of DFT-FE were in the [Computational Mat"
},
{
"path": "cmake/FindDFTD3.cmake",
"chars": 1218,
"preview": "find_package(PkgConfig)\nset(PKG_CONFIG_USE_CMAKE_PREFIX_PATH TRUE)\npkg_search_module(PC_DFTD3 s-dftd3)\npkg_search_module"
},
{
"path": "cmake/FindDFTD4.cmake",
"chars": 1453,
"preview": "find_package(PkgConfig)\nset(PKG_CONFIG_USE_CMAKE_PREFIX_PATH TRUE)\npkg_search_module(PC_DFTD4 dftd4)\npkg_search_module(P"
},
{
"path": "cmake/FindELPA.cmake",
"chars": 1738,
"preview": "# FindELPA.cmake\n#\n# Finds the ELPA library\n#\n# This will define the following variables\n#\n# ELPA_FOUND\n# ELPA_INC"
},
{
"path": "cmake/FindNCCL.cmake",
"chars": 3095,
"preview": "# Find the nccl libraries\n# from https://github.com/xuhdev/pytorch/blob/a3b4accf014e18bf84f58d3018854435cbc3d55b/cmake/M"
},
{
"path": "cmake/FindRCCL.cmake",
"chars": 3095,
"preview": "# Find the rccl libraries\n# from https://github.com/xuhdev/pytorch/blob/a3b4accf014e18bf84f58d3018854435cbc3d55b/cmake/M"
},
{
"path": "cmake/FindSphinx.cmake",
"chars": 435,
"preview": "#Look for an executable called sphinx-build\nfind_program(SPHINX_EXECUTABLE\n NAMES sphinx-build\n "
},
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{
"path": "data/electronicStructure/allElectron/z29/singleAtomData/psi20.inp",
"chars": 74043,
"preview": "0\t-94.336013686021317\n0.00044126876211113866\t-92.572331116393272\n0.00088253752422227732\t-91.454799808870973\n0.0013238062"
}
]
// ... and 1583 more files (download for full content)
About this extraction
This page contains the full source code of the dftfeDevelopers/dftfe GitHub repository, extracted and formatted as plain text for AI agents and large language models (LLMs). The extraction includes 1783 files (92.6 MB), approximately 24.4M tokens, and a symbol index with 1265 extracted functions, classes, methods, constants, and types. Use this with OpenClaw, Claude, ChatGPT, Cursor, Windsurf, or any other AI tool that accepts text input. You can copy the full output to your clipboard or download it as a .txt file.
Extracted by GitExtract — free GitHub repo to text converter for AI. Built by Nikandr Surkov.