├── .github ├── ISSUE_TEMPLATE │ ├── bug_report.md │ └── feature_request.md └── workflows │ └── build.yml ├── .gitignore ├── AUTHORS.rst ├── CMakeLists.txt ├── CONTRIBUTING.rst ├── COPYING ├── COPYING.LESSER ├── README.rst ├── cmake ├── Modules │ ├── CustomLibraryFinder.cmake │ ├── FindCustomBlas.cmake │ └── FindCustomLapack.cmake └── SkProgsUtils.cmake ├── common ├── CMakeLists.txt ├── include │ ├── LICENSE │ ├── common.fypp │ └── error.fypp └── lib │ ├── CMakeLists.txt │ ├── accuracy.F90 │ ├── anglib.F90 │ ├── assert.F90 │ ├── constants.F90 │ ├── coordtrans.F90 │ ├── eigensolver.F90 │ ├── environment.F90 │ ├── fdiff.F90 │ ├── fifo.F90 │ ├── fifo_real1.F90 │ ├── fifo_real2.F90 │ ├── fifobase.F90 │ ├── globalenv.F90 │ ├── gridgenerator.F90 │ ├── interpolation.F90 │ ├── lebedev_laikov.F90 │ ├── lebedev_laikov_f77.f │ ├── message.F90 │ ├── mpienv.F90 │ ├── mpifx.F90 │ ├── partition.F90 │ ├── poisson.F90 │ ├── quadrature.F90 │ ├── schedule.F90 │ ├── sphericalharmonics.F90 │ ├── splines.F90 │ ├── taggedout.F90 │ └── utils.F90 ├── config.cmake ├── doc ├── devel │ ├── code_structure.txt │ └── general_notes.txt └── input.txt ├── examples └── mio │ └── skdef.hsd ├── external ├── fypp │ ├── CHANGELOG.rst │ ├── README.rst │ └── bin │ │ └── fypp └── mpifx │ └── CMakeLists.txt ├── sktools ├── CMakeLists.txt ├── MANIFEST.in ├── pyproject.toml └── src │ └── sktools │ ├── __init__.py │ ├── calculators │ ├── __init__.py │ ├── sktwocnt.py │ └── slateratom.py │ ├── common.py │ ├── compressions.py │ ├── hsd │ ├── __init__.py │ ├── converter.py │ ├── formatter.py │ ├── parser.py │ ├── query.py │ ├── test.hsd │ ├── tree.py │ └── treebuilder.py │ ├── oldskfile.py │ ├── radial_grid.py │ ├── scripts │ ├── collectspinw.py │ ├── collectwavecoeffs.py │ ├── skdiff.py │ ├── skexp.py │ ├── skgen.py │ ├── skmanip.py │ └── splinerepfit.py │ ├── skdef.py │ ├── skgen │ ├── __init__.py │ ├── atom.py │ ├── common.py │ ├── compression.py │ ├── path.py │ ├── sktable.py │ └── twocnt.py │ ├── taggedfile.py │ ├── twocenter_grids.py │ └── xcfunctionals.py ├── sktwocnt ├── CMakeLists.txt ├── lib │ ├── CMakeLists.txt │ ├── bisection.f90 │ ├── gridgenerator.f90 │ ├── gridorbital.f90 │ ├── quadrature.f90 │ ├── twocnt.F90 │ └── xcfunctionals.f90 └── prog │ ├── CMakeLists.txt │ ├── cmdargs.f90 │ ├── input.f90 │ ├── main.F90 │ └── output.f90 ├── slateratom ├── CMakeLists.txt ├── lib │ ├── CMakeLists.txt │ ├── avgpot.f90 │ ├── blas.f90 │ ├── blasroutines.F90 │ ├── broydenmixer.F90 │ ├── confinement.F90 │ ├── core_overlap.f90 │ ├── coulomb_hfex.f90 │ ├── coulomb_potential.f90 │ ├── density.f90 │ ├── densitymatrix.f90 │ ├── dft.f90 │ ├── diagonalizations.f90 │ ├── globals.f90 │ ├── grid_differentiation_sign_1.txt │ ├── grid_differentiation_sign_2.txt │ ├── hamiltonian.f90 │ ├── input.F90 │ ├── integration.f90 │ ├── lapack.f90 │ ├── lapackroutines.F90 │ ├── mixer.f90 │ ├── numerical_differentiation.f90 │ ├── output.f90 │ ├── simplemixer.F90 │ ├── total_energy.f90 │ ├── utilities.f90 │ ├── xcfunctionals.F90 │ └── zora_routines.f90 └── prog │ ├── CMakeLists.txt │ ├── cmdargs.f90 │ └── main.F90 ├── sys ├── generic.cmake ├── gnu.cmake ├── intel.cmake └── nag.cmake ├── test ├── CMakeLists.txt └── prog │ └── sktable │ ├── CAMY-B3LYP │ └── Non-Relativistic │ │ ├── _C-C.skf │ │ ├── _C-N.skf │ │ ├── _N-C.skf │ │ ├── _N-N.skf │ │ ├── config │ │ └── skdef.hsd │ ├── CAMY-PBEh │ └── Non-Relativistic │ │ ├── _N-N.skf │ │ ├── _N-O.skf │ │ ├── _O-N.skf │ │ ├── _O-O.skf │ │ ├── config │ │ └── skdef.hsd │ ├── CMakeLists.txt │ ├── GGA-PBE96 │ └── Non-Relativistic │ │ ├── _N-N.skf │ │ ├── _N-O.skf │ │ ├── _O-N.skf │ │ ├── _O-O.skf │ │ ├── config │ │ └── skdef.hsd │ ├── HYB-B3LYP │ └── Non-Relativistic │ │ ├── _C-C.skf │ │ ├── _C-N.skf │ │ ├── _N-C.skf │ │ ├── _N-N.skf │ │ ├── config │ │ └── skdef.hsd │ ├── HYB-PBE0 │ └── Non-Relativistic │ │ ├── _C-C.skf │ │ ├── _C-N.skf │ │ ├── _N-C.skf │ │ ├── _N-N.skf │ │ ├── config │ │ └── skdef.hsd │ ├── LCY-BNL │ └── Non-Relativistic │ │ ├── _N-N.skf │ │ ├── _N-O.skf │ │ ├── _O-N.skf │ │ ├── _O-O.skf │ │ ├── config │ │ └── skdef.hsd │ ├── LCY-PBE96 │ └── Non-Relativistic │ │ ├── _N-N.skf │ │ ├── _N-O.skf │ │ ├── _O-N.skf │ │ ├── _O-O.skf │ │ ├── config │ │ └── skdef.hsd │ ├── LDA-PW91 │ └── Non-Relativistic │ │ ├── Dynamic-conv │ │ ├── _C-C.skf │ │ ├── config │ │ └── skdef.hsd │ │ ├── Dynamic-noconv │ │ ├── _C-C.skf │ │ ├── config │ │ └── skdef.hsd │ │ ├── Power │ │ ├── _C-C.skf │ │ ├── _C-O.skf │ │ ├── _O-C.skf │ │ ├── _O-O.skf │ │ ├── config │ │ └── skdef.hsd │ │ └── WS │ │ ├── _C-C.skf │ │ ├── config │ │ └── skdef.hsd │ ├── bin │ ├── testwithworkdir │ └── testwithworkdir.py │ └── tests └── utils ├── export ├── skprogs-activate.sh.in └── skprogs-config.cmake.in ├── srcmanip └── set_version └── test ├── check_submodule_commits └── testlist_to_fypp /.github/ISSUE_TEMPLATE/bug_report.md: -------------------------------------------------------------------------------- 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