├── .fprettify ├── .gitignore ├── .gitlab-ci.yml ├── .gitlab └── issue_templates │ ├── Bug.md │ ├── CompilationProblem.md │ └── FeatureRequest.md ├── .gitmodules ├── .pre-commit-config.yaml ├── CHANGELOG.md ├── CITATION.cff ├── CMakeLists.txt ├── CONTRIBUTING.md ├── LICENSE ├── README.md ├── cmake ├── CompilerConfig.txt ├── Files_and_Targets.txt ├── Generate_Schema.cmake ├── ReportConfig.txt ├── buildbot.sh ├── buildinfo.cmake ├── compileenv.txt ├── compiler.sh ├── compilerflags.cmake ├── config.cmake ├── docker.txt ├── filespecific.cmake ├── fleurist_setup.cmake ├── io_configs.sh ├── machines.sh ├── machines │ ├── CLAIX.sh │ ├── GITLAB.sh │ ├── HAWK.sh │ ├── HAZELHEN.sh │ ├── IFF.sh │ ├── IFFAMD.sh │ ├── INTEL.sh │ ├── INTEL_DOCKER_STATIC.sh │ ├── INTEL_MPI.sh │ ├── JUAWEI.sh │ ├── JURECA_DC_GCC.sh │ ├── JURECA_GPU.sh │ ├── JURECA_INTEL.sh │ ├── JUWELS_INTEL.sh │ ├── QUANTUMMOBILE.sh │ ├── SUPERMUC.sh │ └── SUPERMUCNG.sh ├── old │ ├── CLAIX.cmake │ ├── CMakeLists.txt.git │ ├── GITLAB.cmake │ ├── IFF.cmake │ ├── JUQUEEN │ │ ├── JUQUEEN.cmake │ │ └── xlfsource.sh │ ├── JURECA │ │ ├── JURECA.cmake │ │ ├── JURECAGPU.cmake │ │ ├── gccsource.sh │ │ ├── intelsource.sh │ │ └── pgisource.sh │ ├── JURECA_BOOSTER.cmake │ ├── JURON.cmake │ ├── MARCONI.cmake │ ├── cmake.config │ ├── cmake.darwin.config │ ├── cmake.gfortran.config │ ├── cmake.iff.config │ ├── cmake.ifort.config │ ├── cmake.judge.config │ ├── cmake.juqueen.config │ ├── cmake.jureca.config │ ├── cmake.jurecaGPU.config │ ├── cmake.juropa.config │ ├── cmake.juropatest.config │ ├── cmake.pgfortran.config │ └── cmake.rwth.config ├── patch │ └── elpa-make-transform-public.patch ├── process_arguments.sh ├── pytest_setup.cmake ├── scripts │ ├── configure.sh │ ├── find_dead_files.py │ ├── release_fleur.sh │ ├── snapshop.sh │ └── time2extrap.py ├── store_environment.sh ├── tests │ ├── test_ARPACK.f │ ├── test_ChASE.cmake │ ├── test_ChASE.f90 │ ├── test_EDsolver.cmake │ ├── test_EDsolver.f90 │ ├── test_ELPA.cmake │ ├── test_ELPA.f90 │ ├── test_ELPA_201605003.f90 │ ├── test_ELPA_201605004.f90 │ ├── test_ELPA_201705003.f90 │ ├── test_ELPA_20180525.f90 │ ├── test_ELPA_NEW.f90 │ ├── test_ELPA_OLD.f90 │ ├── test_ELPA_internal.cmake │ ├── test_ELPA_onenode.cmake │ ├── test_ELPA_sp.f90 │ ├── test_ELPA_transform.f90 │ ├── test_ELSI.cmake │ ├── test_ELSI.f90 │ ├── test_FFTMKL.cmake │ ├── test_FFTMKL.f90 │ ├── test_FFTW.cmake │ ├── test_FFTW.f90 │ ├── test_GIT.cmake │ ├── test_GPU.cmake │ ├── test_HDF5.cmake │ ├── test_HDF5.f90 │ ├── test_HDF5MPI.f90 │ ├── test_LAPACK.cmake │ ├── test_LAPACK.f90 │ ├── test_LibXC.cmake │ ├── test_LibXC.f90 │ ├── test_MAGMA.cmake │ ├── test_MAGMA.f90 │ ├── test_MPI.c │ ├── test_MPI.cmake │ ├── test_MPI.cpp │ ├── test_MPI.f90 │ ├── test_OpenMP.cmake │ ├── test_SCALAPACK.cmake │ ├── test_SCALAPACK.f90 │ ├── test_SpFFT.cmake │ ├── test_SpFFT.f90 │ ├── test_Wannier4.cmake │ ├── test_Wannier4.f90 │ ├── test_Wannier5.cmake │ ├── test_Wannier5.f90 │ ├── test_Wannier90.cmake │ ├── test_Wannier90.f90 │ ├── test_XML.c │ ├── test_XML.cmake │ ├── test_XML.f90 │ ├── test_cuda.c │ ├── test_cusolver.c │ ├── test_cusolverdn.F90 │ ├── test_doxygen.cmake │ ├── test_juDFT.cmake │ ├── test_kplib.cmake │ ├── test_linker.cmake │ ├── test_linker.f90 │ ├── test_nvlamath.F90 │ ├── test_precision.cmake │ ├── test_precision.f90 │ ├── test_prog.c │ ├── test_prog_thread.cmake │ ├── test_sched.c │ └── test_sched.cmake └── yesno.cmake ├── configure.sh ├── docs ├── CMakeLists.txt ├── ContributorsGuide.md ├── Docu_main.html ├── Doxyfile.in ├── Main.md ├── Tips+Tricks.md ├── ford-pages │ ├── dev-guide.md │ └── index.md └── ford.md ├── external ├── chase │ ├── install_chase.sh │ └── src │ │ ├── CMakeLists.txt │ │ └── FLEUR │ │ ├── CMakeLists.txt │ │ └── fleur_chase.cpp ├── cmake │ └── install_cmake.sh ├── elpa │ └── install_elpa.sh ├── install_external.sh ├── kplib │ └── fleur_interface.cpp └── xml2 │ └── install_xml2.sh ├── fortitude.toml ├── future ├── packaging ├── CI │ ├── AiiDA.yml │ ├── CB.yml │ ├── NVHPC.yml │ ├── gfortran-hdf.yml │ ├── gfortran-serial.yml │ ├── html.yml │ ├── oneAPI.yml │ └── test-template.yml ├── docker │ ├── CI │ │ ├── AOMP │ │ │ └── Dockerfile │ │ ├── NVHPC │ │ │ └── Dockerfile │ │ ├── create-docker-images-for-CI.sh │ │ ├── ford │ │ │ └── Dockerfile │ │ ├── gfortran-12 │ │ │ ├── Dockerfile │ │ │ └── lib │ │ │ │ ├── libelpa.a │ │ │ │ ├── libelpa.la │ │ │ │ ├── libelpa_private.a │ │ │ │ ├── libelpa_private.la │ │ │ │ ├── libelpa_public.a │ │ │ │ ├── libelpa_public.la │ │ │ │ ├── libelpatest.a │ │ │ │ ├── libelpatest.la │ │ │ │ ├── libhdf5.a │ │ │ │ ├── libhdf5_f90cstub.a │ │ │ │ ├── libhdf5_fortran.a │ │ │ │ ├── libwannier.a │ │ │ │ ├── libxc.a │ │ │ │ ├── libxc.pc │ │ │ │ ├── libxcf03.a │ │ │ │ └── libxcf90.a │ │ ├── gfortran │ │ │ ├── Dockerfile │ │ │ ├── include │ │ │ │ ├── elpa.mod │ │ │ │ ├── elpa1.mod │ │ │ │ ├── elpa1_auxiliary.mod │ │ │ │ ├── elpa2.mod │ │ │ │ ├── elpa2_utilities.mod │ │ │ │ ├── elpa_api.mod │ │ │ │ ├── elpa_constants.mod │ │ │ │ ├── elpa_driver.mod │ │ │ │ ├── elpa_utilities.mod │ │ │ │ ├── h5_gen.mod │ │ │ │ ├── h5a.mod │ │ │ │ ├── h5d.mod │ │ │ │ ├── h5e.mod │ │ │ │ ├── h5f.mod │ │ │ │ ├── h5fortkit.mod │ │ │ │ ├── h5fortran_types.mod │ │ │ │ ├── h5g.mod │ │ │ │ ├── h5global.mod │ │ │ │ ├── h5i.mod │ │ │ │ ├── h5l.mod │ │ │ │ ├── h5lib.mod │ │ │ │ ├── h5o.mod │ │ │ │ ├── h5p.mod │ │ │ │ ├── h5r.mod │ │ │ │ ├── h5s.mod │ │ │ │ ├── h5t.mod │ │ │ │ ├── h5z.mod │ │ │ │ ├── hdf5.mod │ │ │ │ ├── libxc_funcs_m.mod │ │ │ │ ├── xc_f03_lib_m.mod │ │ │ │ ├── xc_f90_lib_m.mod │ │ │ │ └── xc_f90_types_m.mod │ │ │ ├── lib │ │ │ │ ├── libelpa.a │ │ │ │ ├── libelpa.la │ │ │ │ ├── libelpa_private.a │ │ │ │ ├── libelpa_private.la │ │ │ │ ├── libelpa_public.a │ │ │ │ ├── libelpa_public.la │ │ │ │ ├── libelpatest.a │ │ │ │ ├── libelpatest.la │ │ │ │ ├── libhdf5.a │ │ │ │ ├── libhdf5_f90cstub.a │ │ │ │ ├── libhdf5_fortran.a │ │ │ │ ├── libwannier.a │ │ │ │ ├── libxc.a │ │ │ │ ├── libxc.pc │ │ │ │ ├── libxcf03.a │ │ │ │ └── libxcf90.a │ │ │ └── modules │ │ │ │ └── external │ │ │ │ ├── libxc_funcs_m.mod │ │ │ │ ├── xc_f03_lib_m.mod │ │ │ │ ├── xc_f90_lib_m.mod │ │ │ │ └── xc_f90_types_m.mod │ │ ├── lcov-conf │ │ └── oneAPI │ │ │ └── Dockerfile │ ├── Dockerfile_fleur │ └── Dockerfile_fleur_MPI └── spack │ ├── Readme.md │ ├── environments │ ├── gfortran-hdf-elsi.yaml │ ├── jedi.yaml │ ├── jureca-gpu-elpa-2024.yaml │ ├── jureca-gpu-elpa.yaml │ ├── jureca-gpu-elsi.yaml │ ├── juwels-gpu-elpa-2024.yaml │ └── oneapi-hdf-elsi.yaml │ ├── repo │ ├── packages │ │ ├── elpa │ │ │ └── package.py │ │ ├── elsi │ │ │ └── package.py │ │ ├── fleur │ │ │ ├── elsi-config.patch │ │ │ └── package.py │ │ ├── netlib-scalapack │ │ │ ├── cmake_fortran_mangle.patch │ │ │ ├── fix-build-macos.patch │ │ │ ├── gcc10-compatibility.patch │ │ │ ├── int_overflow.patch │ │ │ ├── malloc_int_to_long.patch │ │ │ ├── mpi2-compatibility.patch │ │ │ └── package.py │ │ └── openblas │ │ │ ├── 0001-use-usr-bin-env-perl.patch │ │ │ ├── cce.patch │ │ │ ├── f_check-intel.patch │ │ │ ├── f_check-oneapi.patch │ │ │ ├── fix-cray-fortran-detection-pr3778.patch │ │ │ ├── ifort-msvc.patch │ │ │ ├── lapack-0.3.9-xerbl.patch │ │ │ ├── linktest.patch │ │ │ ├── make.patch │ │ │ ├── openblas-0.3.2-cmake.patch │ │ │ ├── openblas-0.3.8-darwin.patch │ │ │ ├── openblas0.2.19.diff │ │ │ ├── openblas_append_lflags.patch │ │ │ ├── openblas_appleclang11.patch │ │ │ ├── openblas_fujitsu.patch │ │ │ ├── openblas_fujitsu2.patch │ │ │ ├── openblas_fujitsu_v0.3.11.patch │ │ │ ├── openblas_icc.patch │ │ │ ├── openblas_icc_fortran.patch │ │ │ ├── openblas_icc_fortran2.patch │ │ │ ├── openblas_icc_openmp.patch │ │ │ ├── openblas_libomp_fork.patch │ │ │ ├── package.py │ │ │ ├── power8.patch │ │ │ ├── test_cblas_dgemm.c │ │ │ ├── test_cblas_dgemm.output │ │ │ └── xcode15-fortran.patch │ └── repo.yaml │ └── setup-spack-for-fleur.sh ├── src ├── fleur │ ├── cdn │ │ ├── CMakeLists.txt │ │ ├── MagMoments.F90 │ │ ├── cdnovlp.F90 │ │ ├── cdntot.F90 │ │ ├── cdnval.F90 │ │ ├── diflgr.f │ │ ├── eparas.f90 │ │ ├── int_21.f90 │ │ ├── int_21lo.f90 │ │ ├── m_perp.f90 │ │ ├── nIJ_mat.f90 │ │ ├── n_mat.f90 │ │ ├── n_mat21.f90 │ │ ├── pwden.F90 │ │ ├── pwint.f90 │ │ ├── pwint_sl.f90 │ │ ├── q_int_sl.F90 │ │ ├── q_mt_sl.f90 │ │ ├── qal_21.f90 │ │ ├── qpw_to_nmt.f90 │ │ ├── rcerf.f │ │ ├── rot_den_mat.f │ │ ├── slab_dim.f90 │ │ ├── slabgeom.f90 │ │ └── vacden.F90 │ ├── cdn_mt │ │ ├── CMakeLists.txt │ │ ├── abclocdn.F90 │ │ ├── abclocdn1.F90 │ │ ├── abclocdn_pulay.F │ │ ├── abcof.F90 │ │ ├── abcof3.F90 │ │ ├── abcrot2.f90 │ │ ├── alignSpinAxisMagn.F90 │ │ ├── calcDenCoeffs.f90 │ │ ├── cdncore.F90 │ │ ├── cdnmt.F90 │ │ ├── cdnmtlo.f90 │ │ ├── denMultipoleExp.f90 │ │ ├── jDOS.f90 │ │ ├── magDiMom.f90 │ │ ├── magMoms.f90 │ │ ├── magMultipoles.F90 │ │ ├── magnMomFromDen.f90 │ │ ├── orbMagMoms.f90 │ │ ├── orb_comp2.f90 │ │ ├── radfun.f90 │ │ ├── resMoms.f90 │ │ ├── rhomt.f90 │ │ ├── rhomt21.f90 │ │ ├── rhomtlo.f90 │ │ ├── rhonmt.f90 │ │ ├── rhonmt21.F90 │ │ ├── rhonmtlo.f90 │ │ ├── setabc1locdn1.f90 │ │ └── types_hyperfine.F90 │ ├── core │ │ ├── CMakeLists.txt │ │ ├── ccdnup.f90 │ │ ├── ccsdnt.f │ │ ├── cfnorm.f90 │ │ ├── cnodes.f │ │ ├── core.f90 │ │ ├── cored.F90 │ │ ├── coredir.f │ │ ├── coredr.F90 │ │ ├── coreerr.f90 │ │ ├── corehff.f90 │ │ ├── crtail.f │ │ ├── diff.f │ │ ├── etabinit.F90 │ │ ├── felim.f │ │ ├── findlim.f │ │ ├── inconi.f │ │ ├── inconz.f │ │ ├── kernel1.f │ │ ├── kernel2.f │ │ ├── nshell.f │ │ ├── nwrfst.f90 │ │ ├── rinvgj.f90 │ │ ├── rsimp.f90 │ │ └── spratm.f90 │ ├── deprecated │ │ ├── CMakeLists.txt │ │ ├── bmt.f90 │ │ └── eigen_secvar │ │ │ ├── CMakeLists.txt │ │ │ ├── aline.F90 │ │ │ ├── aline_muff.F90 │ │ │ ├── h_nonmuff.F90 │ │ │ └── hssr_wu.F90 │ ├── diagonalization │ │ ├── CMakeLists.txt │ │ ├── available_solvers.F90 │ │ ├── chase.F90 │ │ ├── cuda.F90 │ │ ├── diag_test.F90 │ │ ├── dummy_diag.F90 │ │ ├── eigen_diag.F90 │ │ ├── elpa.F90 │ │ ├── elsi.F90 │ │ ├── lapack.F90 │ │ ├── magma.F90 │ │ ├── nvlamath.F90 │ │ ├── scalapack.F90 │ │ ├── types_solver.f90 │ │ └── writeout.F90 │ ├── eigen │ │ ├── CMakeLists.txt │ │ ├── eigen.F90 │ │ ├── eigen_hssetup.F90 │ │ ├── eigen_redist_matrix.F90 │ │ ├── hlomat.F90 │ │ ├── hs_int.F90 │ │ ├── hs_int_direct.F90 │ │ ├── hsmt.F90 │ │ ├── hsmt_ab.F90 │ │ ├── hsmt_distspin.F90 │ │ ├── hsmt_fjgj.F90 │ │ ├── hsmt_lo.F90 │ │ ├── hsmt_mtNocoPot_offdiag.F90 │ │ ├── hsmt_nonsph.F90 │ │ ├── hsmt_offdiag.F90 │ │ ├── hsmt_soc_offdiag.F90 │ │ ├── hsmt_sph.F90 │ │ ├── hsmt_spinor.F90 │ │ ├── hsvac.F90 │ │ ├── local_hamiltonian.F90 │ │ ├── mt_setup.F90 │ │ ├── orthoglo.F90 │ │ ├── rad_ovlp.f90 │ │ ├── setabc1lo.f90 │ │ ├── slomat.F90 │ │ ├── symmetrize_matrix.f90 │ │ ├── tlmplm.F90 │ │ ├── tlmplm_cholesky.F90 │ │ ├── tlo.f90 │ │ └── vacfun.F90 │ ├── eigen_soc │ │ ├── CMakeLists.txt │ │ ├── abcof_soc.F90 │ │ ├── alineso.F90 │ │ ├── anglso.f90 │ │ ├── eigenso.F90 │ │ ├── hsoham.F90 │ │ ├── hsohelp.F90 │ │ ├── sgml.f90 │ │ ├── sointg.f90 │ │ ├── sorad.f90 │ │ ├── spnorb.f90 │ │ ├── ssomat.F90 │ │ └── vso.f90 │ ├── fermi │ │ ├── CMakeLists.txt │ │ ├── dosef.f90 │ │ ├── dosint.f90 │ │ ├── doswt.f90 │ │ ├── ef_newton.f │ │ ├── fergwt.f90 │ │ ├── ferhis.f90 │ │ ├── fermie.F90 │ │ ├── fermifct.f90 │ │ ├── fertetra.f90 │ │ ├── fertri.f90 │ │ ├── tetra_ef.f90 │ │ └── trisrt.f │ ├── fft │ │ ├── CMakeLists.txt │ │ ├── cfft.F90 │ │ ├── fft2d.F90 │ │ ├── fft3d.f90 │ │ ├── fft_interface.F90 │ │ ├── fftw3.F90 │ │ ├── rfft.f90 │ │ └── selecFFT.F90 │ ├── force │ │ ├── CMakeLists.txt │ │ ├── fix_by_gaussian.F90 │ │ ├── force_a12.f90 │ │ ├── force_a12_lv2.f90 │ │ ├── force_a21.F90 │ │ ├── force_a21_U.f90 │ │ ├── force_a21_lo.f90 │ │ ├── force_a3.f90 │ │ ├── force_a4.f90 │ │ ├── force_a4_add.f90 │ │ ├── force_a8.F90 │ │ ├── force_b8.f90 │ │ ├── force_sf.F90 │ │ ├── force_w.F90 │ │ ├── relaxation.F90 │ │ ├── rotate_forces.f90 │ │ └── stern.f90 │ ├── forcetheorem │ │ ├── CMakeLists.txt │ │ ├── dmi.F90 │ │ ├── dmi_scf.F90 │ │ ├── jij.F90 │ │ ├── mae.F90 │ │ ├── ssdisp.F90 │ │ └── types_forcetheo_extended.F90 │ ├── global │ │ ├── CMakeLists.txt │ │ ├── abcrot.f │ │ ├── atom_shells.f90 │ │ ├── checkdop.F90 │ │ ├── checkdopall.f90 │ │ ├── chkmt.f90 │ │ ├── convn.f90 │ │ ├── differ.f │ │ ├── find_enpara.f90 │ │ ├── fitchk.f │ │ ├── genMTBasis.f90 │ │ ├── phasy1.f90 │ │ ├── qfix.f90 │ │ ├── radflo.F90 │ │ ├── radsra.f │ │ ├── radsrd.F │ │ ├── radsrdn.f │ │ ├── rotMMPmat.f90 │ │ ├── savewigner.f90 │ │ ├── soc_sym.f │ │ ├── sort.f90 │ │ ├── starf.f90 │ │ ├── symMMPmat.f90 │ │ ├── utility.F90 │ │ ├── vacudz.f │ │ └── vacuz.f │ ├── greensf │ │ ├── CMakeLists.txt │ │ ├── excSplitting.f90 │ │ ├── greensfBZint.F90 │ │ ├── greensfCalcImagPart.F90 │ │ ├── greensfCalcRealPart.F90 │ │ ├── greensfCalcScalarProducts.f90 │ │ ├── greensfEigVecCoeffs.f90 │ │ ├── greensfPostProcess.F90 │ │ ├── greensfTorque.F90 │ │ ├── kk_cutoff.F90 │ │ ├── kkintgr.F90 │ │ └── lorentzian_smooth.f90 │ ├── hybrid │ │ ├── CMakeLists.txt │ │ ├── HF_init.F90 │ │ ├── add_Vnonlocal.F90 │ │ ├── apply_inverse_olap.F90 │ │ ├── calc_cmt.F90 │ │ ├── calc_hybrid.F90 │ │ ├── calc_l_m_from_lm.f90 │ │ ├── calc_mpsmat.f90 │ │ ├── checkolap.F90 │ │ ├── copy_coul.F90 │ │ ├── coulombmatrix.F90 │ │ ├── create_coul_comms.F90 │ │ ├── distrib_vx.F90 │ │ ├── distribute_mpi.F90 │ │ ├── divide_most_evenly.f90 │ │ ├── eigvec_setup.F90 │ │ ├── ex_to_vx.F90 │ │ ├── exchange_core.F90 │ │ ├── exchange_val_hf.F90 │ │ ├── exponential_integral.f90 │ │ ├── gamma_double_gpt_loop.F90 │ │ ├── gen_wavf.F90 │ │ ├── glob_tofrom_loc.F90 │ │ ├── hf_setup.F90 │ │ ├── hsefunctional.F90 │ │ ├── hsfock.F90 │ │ ├── hyb_abcrot.F90 │ │ ├── hybrid_core.f90 │ │ ├── kp_perturbation.f90 │ │ ├── legendre_poly.f90 │ │ ├── map_to_unit.f90 │ │ ├── mixedbasis.F90 │ │ ├── mtir_size.f90 │ │ ├── olap.F90 │ │ ├── plot_coulombmatrix.F90 │ │ ├── progress_thread │ │ │ ├── fortran_check_mpi.f90 │ │ │ ├── progress_thread.c │ │ │ └── thread_lib.f90 │ │ ├── reorder.F90 │ │ ├── set_coul_participation.f90 │ │ ├── sphbessel_integral.f90 │ │ ├── spmm.F90 │ │ ├── spmm_inv.F90 │ │ ├── spmm_noinv.F90 │ │ ├── store_load_hybrid.F90 │ │ ├── structureconstant.F90 │ │ ├── symm_hf.F90 │ │ ├── symmetrizeh.F90 │ │ ├── trafo.F90 │ │ ├── unify_zmat.f90 │ │ ├── util │ │ │ ├── intgrf.f90 │ │ │ └── util.f90 │ │ ├── wavefproducts.f90 │ │ ├── wavefproducts_aux.F90 │ │ ├── wavefproducts_inv.F90 │ │ ├── wavefproducts_noinv.F90 │ │ ├── work_package.F90 │ │ └── wrapper.f90 │ ├── init │ │ ├── CMakeLists.txt │ │ ├── angles.f90 │ │ ├── boxdim.f90 │ │ ├── checks.F90 │ │ ├── compile_descr.F90 │ │ ├── efield.f90 │ │ ├── fleurinput_postprocess.f90 │ │ ├── gtest.f │ │ ├── ifft235.f90 │ │ ├── lapw_dim.F90 │ │ ├── lhcal.f │ │ ├── local_sym.f │ │ ├── make_forcetheo.f90 │ │ ├── make_sphhar.f90 │ │ ├── make_stars.f90 │ │ ├── make_sym.f90 │ │ ├── make_xcpot.f90 │ │ ├── mapatom.F90 │ │ ├── ptsym.f90 │ │ ├── spgrot.f90 │ │ ├── ss_sym.f │ │ ├── step_function.F90 │ │ ├── stepf.F90 │ │ ├── test_performance.F90 │ │ └── unfoldBandKPTS.f90 │ ├── io │ │ ├── CMakeLists.txt │ │ ├── banddos_io.F90 │ │ ├── broyd_io.F90 │ │ ├── cdn_io.F90 │ │ ├── cdn_read.F │ │ ├── cdnpot_io_common.F90 │ │ ├── cdnpot_io_hdf.F90 │ │ ├── cfOutput_hdf.F90 │ │ ├── eig66_da.F90 │ │ ├── eig66_data.F90 │ │ ├── eig66_hdf.F90 │ │ ├── eig66_io.F90 │ │ ├── eig66_mem.F90 │ │ ├── eig66_mpi.F90 │ │ ├── generic_txtio.f90 │ │ ├── greensf_io.F90 │ │ ├── hubbard1_io.f90 │ │ ├── io_hybrid.F90 │ │ ├── io_matrix.F90 │ │ ├── iomatrix_hdf.F90 │ │ ├── loddop.f90 │ │ ├── nocoInputCheck.F90 │ │ ├── pot_io.F90 │ │ ├── r_inpXML.F90 │ │ ├── relax_io.F90 │ │ ├── w_inpXML.f90 │ │ ├── writeBasis.F90 │ │ ├── writeCFOutput.F90 │ │ ├── writeOutHeader.F90 │ │ ├── writeOutParameters.f90 │ │ ├── wrtdop.f90 │ │ ├── xml │ │ │ ├── FleurInputSchema.xsd │ │ │ ├── FleurOutputSchema.xsd │ │ │ ├── dropInputSchema.c │ │ │ ├── dropOutputSchema.c │ │ │ ├── inputSchema.h.backup │ │ │ ├── inputSchema_old.h │ │ │ ├── outputSchema.h.backup │ │ │ ├── outputSchema_old.h │ │ │ └── xmlInterfaceWrapper.c │ │ ├── xmlIntWrapFort.f90 │ │ ├── xmlOutput.F90 │ │ └── xsf_io.f90 │ ├── juphon │ │ ├── CMakeLists.txt │ │ ├── Cobalt_dispersion.png │ │ ├── Copper_dispersion.png │ │ ├── README.md │ │ ├── Silicon_Carbide_dispersion.png │ │ ├── broyd_io.F90 │ │ ├── copper_basic_FD.png │ │ ├── desymmetrizer.f90 │ │ ├── dfpt.F90 │ │ ├── dfpt_born_effcharge.F90 │ │ ├── dfpt_cdngen.F90 │ │ ├── dfpt_cdnval.F90 │ │ ├── dfpt_check.F90 │ │ ├── dfpt_dielecten.F90 │ │ ├── dfpt_dynmat.F90 │ │ ├── dfpt_dynmat_eig.F90 │ │ ├── dfpt_dynmat_nonanalytic.F90 │ │ ├── dfpt_dynmat_sym.f90 │ │ ├── dfpt_eigen.F90 │ │ ├── dfpt_eigen_hssetup.F90 │ │ ├── dfpt_eigen_redist_matrix.f90 │ │ ├── dfpt_eii2.F90 │ │ ├── dfpt_fermie.F90 │ │ ├── dfpt_gradient.f90 │ │ ├── dfpt_hsint.F90 │ │ ├── dfpt_hsmt.F90 │ │ ├── dfpt_hsvac.F90 │ │ ├── dfpt_init.F90 │ │ ├── dfpt_potdenLocal.F90 │ │ ├── dfpt_rhomt.f90 │ │ ├── dfpt_rhonmt.f90 │ │ ├── dfpt_sternheimer.F90 │ │ ├── dfpt_test.F90 │ │ ├── dfpt_tlmplm.F90 │ │ ├── dfpt_vefield.F90 │ │ ├── dfpt_vgen.F90 │ │ ├── dfpt_vgen_finalize.F90 │ │ ├── dfpt_vis_xc.F90 │ │ ├── dfpt_vmt_xc.F90 │ │ ├── dfpt_vvac_xc.F90 │ │ ├── get_int_perturbation.f90 │ │ ├── get_mt_perturbation.f90 │ │ ├── init_inouts │ │ ├── jpConstants_mod.f90 │ │ ├── jpDens1stVar_mod.F90 │ │ ├── jpGrVeff0_mod.F90 │ │ ├── jpIOnMixing_mod.F90 │ │ ├── jpInit_mod.F90 │ │ ├── jpLog_mod.F90 │ │ ├── jpParamInpF_mod.f90 │ │ ├── jpPlotObservables_mod.f90 │ │ ├── jpPotDensHelper_mod.F90 │ │ ├── jpSetupDynMatDeprecated_mod.F90 │ │ ├── jpSetupDynMatHelper_mod.F90 │ │ ├── jpSetupDynMatSF_mod.F90 │ │ ├── jpSetupDynMat_mod.F90 │ │ ├── jpSternhHF_mod.F90 │ │ ├── jpSternhPulaySurface_mod.F90 │ │ ├── jpSternheimer_mod.F90 │ │ ├── jpTest1stVarDens_mod.F90 │ │ ├── jpTestConverged_mod.F90 │ │ ├── jpTestDynMatDeprecated_mod.F90 │ │ ├── jpTestDynMatHF_mod.F90 │ │ ├── jpTestDynMatPulay_mod.F90 │ │ ├── jpTestDynMatSurf_mod.F90 │ │ ├── jpTestGoldsteinCond_mod.F90 │ │ ├── jpTestInput_mod.F90 │ │ ├── jpTestPotential_mod.f90 │ │ ├── jpTestSternheimer_mod.F90 │ │ ├── jpUtils_mod.f90 │ │ ├── jpVeff1_mod.F90 │ │ ├── matrix_pref.F90 │ │ ├── stdmix_old.f90 │ │ ├── superconductivity │ │ │ ├── dfpt_elph_linewidth.F90 │ │ │ ├── dfpt_elph_mat.F90 │ │ │ └── dfpt_tetra.F90 │ │ └── ylm4_old.f90 │ ├── ldaX │ │ ├── CMakeLists.txt │ │ ├── add_selfen.F90 │ │ ├── coulombPotential.f90 │ │ ├── crystalfield.F90 │ │ ├── dftUPotential.f90 │ │ ├── doubleCounting.f90 │ │ ├── hubbard1Distance.f90 │ │ ├── hubbard1_setup.F90 │ │ ├── opc_setup.f90 │ │ ├── sgaunt.f90 │ │ ├── slater.f90 │ │ ├── types_selfen.F90 │ │ ├── u_setup.f90 │ │ ├── uj2f.f90 │ │ ├── umtx.f90 │ │ ├── v_ham.f90 │ │ ├── v_mmp.f90 │ │ └── v_mmp21.f90 │ ├── main │ │ ├── CMakeLists.txt │ │ ├── cdngen.F90 │ │ ├── fleur.F90 │ │ ├── fleur_dropxmlschema.f90 │ │ ├── fleur_help.F90 │ │ ├── fleur_info.f90 │ │ ├── fleur_init.F90 │ │ ├── fleur_job.F90 │ │ ├── fleur_version.F90 │ │ ├── mix.F90 │ │ ├── optional.F90 │ │ ├── totale.f90 │ │ └── vgen.F90 │ ├── math │ │ ├── BfieldtoVmat.f90 │ │ ├── CMakeLists.txt │ │ ├── DoubleFactorial.f90 │ │ ├── ExpSave.f90 │ │ ├── LattHarmsSphHarmsConv.f90 │ │ ├── SphBessel.f90 │ │ ├── angle.f │ │ ├── clebsch.f │ │ ├── d_wigner.F90 │ │ ├── difcub.f │ │ ├── differentiate.f90 │ │ ├── dsphbs.f │ │ ├── gaussp.f │ │ ├── gradYlm.f90 │ │ ├── grule.f90 │ │ ├── intgr.F90 │ │ ├── inv3.f90 │ │ ├── inwint.f │ │ ├── matmul_dgemm.F90 │ │ ├── outint.f │ │ ├── points.f │ │ ├── pol_angle.f90 │ │ ├── qranf.f90 │ │ ├── qsf.f │ │ ├── sphbes.f │ │ ├── sphpts.f │ │ ├── trapz.f90 │ │ ├── util.F │ │ ├── ylm4.F90 │ │ └── ylm4.F90_old │ ├── mix │ │ ├── CMakeLists.txt │ │ ├── a_pulay.F90 │ │ ├── broyden_history.F90 │ │ ├── checkMMPmat.f90 │ │ ├── distance.F90 │ │ ├── kerker.F90 │ │ ├── metr_z0.f │ │ ├── mixing_history.F90 │ │ ├── potdis.f90 │ │ ├── pulay.F90 │ │ ├── stdmix.f90 │ │ ├── type_mixvector.F90 │ │ ├── u_mix.f90 │ │ └── v_mix.f90 │ ├── mpi │ │ ├── CMakeLists.txt │ │ ├── mpi_bc_coreDen.F90 │ │ ├── mpi_bc_pot.F90 │ │ ├── mpi_bc_potden.F90 │ │ ├── mpi_bc_st.F90 │ │ ├── mpi_bc_xcpot.F90 │ │ ├── mpi_col_den.F90 │ │ ├── mpi_dist_forcetheorem.F90 │ │ ├── mpi_make_groups.F90 │ │ ├── mpi_reduce_potden.F90 │ │ ├── mpi_reduce_tool.F90 │ │ ├── omp_checker.F90 │ │ ├── setupMPI.F90 │ │ └── wrapper_sched_getcpu.c │ ├── propcalc │ │ ├── CMakeLists.txt │ │ ├── dos │ │ │ ├── CMakeLists.txt │ │ │ ├── Ek_write_sl.f90 │ │ │ ├── cdninf.f90 │ │ │ ├── docu.md │ │ │ ├── dos_bin.f90 │ │ │ ├── dostetra.f90 │ │ │ ├── gnuplot.F90 │ │ │ ├── grp_k.f90 │ │ │ ├── make_dos.F90 │ │ │ ├── nstm3.f90 │ │ │ ├── ptdos.f90 │ │ │ ├── smooth.f90 │ │ │ ├── sympsi.F90 │ │ │ ├── tetra_dos.f90 │ │ │ ├── types_eigdos.F90 │ │ │ ├── types_jdos.F90 │ │ │ ├── types_mcd.F90 │ │ │ ├── types_orbcomp.F90 │ │ │ ├── types_slab.F90 │ │ │ └── types_vacdos.f90 │ │ ├── eels │ │ │ ├── CMakeLists.txt │ │ │ ├── corespec.f90 │ │ │ ├── corespec_eval.f90 │ │ │ └── corespec_io.f90 │ │ ├── orbdep │ │ │ ├── CMakeLists.txt │ │ │ ├── dr2fdr.f │ │ │ ├── mcd_init.f90 │ │ │ ├── nabla.f │ │ │ ├── orbmom.f90 │ │ │ └── orbmom2.f90 │ │ ├── outcdn.f90 │ │ └── plot.F90 │ ├── rdmft │ │ ├── CMakeLists.txt │ │ ├── bfgs_b2.f90 │ │ └── rdmft.F90 │ ├── startden │ │ ├── CMakeLists.txt │ │ ├── atom2.f90 │ │ ├── cdnsp.f90 │ │ ├── flipcdn.f90 │ │ ├── stden.f90 │ │ └── stpot1.f │ ├── tetra │ │ ├── CMakeLists.txt │ │ ├── bloechl.f90 │ │ ├── resWeight.f90 │ │ ├── tetraWeight.f90 │ │ ├── tetrahedronInit.f90 │ │ └── tetsrt.f90 │ ├── types │ │ ├── CMakeLists.txt │ │ ├── types.F90 │ │ ├── types_cdnval.f90 │ │ ├── types_coul.F90 │ │ ├── types_denCoeffsOffdiag.f90 │ │ ├── types_dos.f90 │ │ ├── types_eigvec.F90 │ │ ├── types_enpara.F90 │ │ ├── types_fft.F90 │ │ ├── types_fftGrid.f90 │ │ ├── types_force.f90 │ │ ├── types_forcetheo.F90 │ │ ├── types_gpumat.F90 │ │ ├── types_greensf.F90 │ │ ├── types_greensfCoeffs.F90 │ │ ├── types_greensfContourData.f90 │ │ ├── types_hub1data.f90 │ │ ├── types_hybdat.F90 │ │ ├── types_hybmpi.F90 │ │ ├── types_lapw.F90 │ │ ├── types_mat.F90 │ │ ├── types_misc.F90 │ │ ├── types_mpdata.f90 │ │ ├── types_mpi.F90 │ │ ├── types_mpimat.F90 │ │ ├── types_nococonv.F90 │ │ ├── types_parallelLoop.F90 │ │ ├── types_potden.F90 │ │ ├── types_regionCharges.f90 │ │ ├── types_scalarGF.f90 │ │ ├── types_setup.F90 │ │ ├── types_sphhar.f90 │ │ ├── types_stars.f90 │ │ ├── types_tlmplm.F90 │ │ ├── types_usdus.F90 │ │ ├── types_xcpot_data.F90 │ │ ├── types_xcpot_inbuild.F90 │ │ ├── types_xcpot_inbuild_nofunction.F90 │ │ └── types_xcpot_libxc.F90 │ ├── vgen │ │ ├── CMakeLists.txt │ │ ├── VYukawaFilm.f90 │ │ ├── b_field.F90 │ │ ├── convol.f90 │ │ ├── divergence.F90 │ │ ├── dylm3.f │ │ ├── grdrsis.f90 │ │ ├── grdrsvac.f │ │ ├── int_nv.F90 │ │ ├── lhglptg.f90 │ │ ├── lhglpts.f90 │ │ ├── mkgxyz3.f90 │ │ ├── mkgylm.f90 │ │ ├── mkgz.f │ │ ├── mpmom.F90 │ │ ├── mt_tofrom_grid.F90 │ │ ├── psqpw.F90 │ │ ├── pw_tofrom_grid.F90 │ │ ├── rotate_int_den_tofrom_local.f90 │ │ ├── rotate_mt_den_tofrom_local.f90 │ │ ├── vac_tofrom_grid.F90 │ │ ├── vdW │ │ │ ├── CMakeLists.txt │ │ │ ├── DFT_D2.f │ │ │ ├── DFT_D3.f │ │ │ ├── fleur_vdW.F90 │ │ │ ├── pars_21Jul2010.inc │ │ │ ├── setr0ab.f │ │ │ ├── vdW.F90 │ │ │ ├── vdW_fleur.f90 │ │ │ └── vdW_kernel_table │ │ ├── vgen_constraint.F90 │ │ ├── vgen_coulomb.F90 │ │ ├── vgen_finalize.F90 │ │ ├── vgen_xcpot.F90 │ │ ├── vintcz.f90 │ │ ├── vis_xc.F90 │ │ ├── vmt_xc.F90 │ │ ├── vmts.F90 │ │ ├── vvac.f90 │ │ ├── vvac_xc.f90 │ │ ├── vvacis.f90 │ │ ├── vvacxy.f90 │ │ ├── write_xcstuff.f90 │ │ └── xcBfield.f90 │ ├── wannier │ │ ├── CMakeLists.txt │ │ ├── abcof_small.F │ │ ├── bs_comfort.F │ │ ├── eulerrot.f │ │ ├── init_wannier_defaults.f90 │ │ ├── timestart.py │ │ ├── uhu │ │ │ ├── CMakeLists.txt │ │ │ ├── d2fdz2.F │ │ │ ├── d2fdz2cmplx.F │ │ │ ├── dujdr.F │ │ │ ├── wann_uHu.F │ │ │ ├── wann_uHu_commat.f │ │ │ ├── wann_uHu_commat_save.f │ │ │ ├── wann_uHu_dmi.F │ │ │ ├── wann_uHu_int.F │ │ │ ├── wann_uHu_int2.F │ │ │ ├── wann_uHu_od_vac.F │ │ │ ├── wann_uHu_radintsra.F │ │ │ ├── wann_uHu_radintsra2.F │ │ │ ├── wann_uHu_radintsra3.F │ │ │ ├── wann_uHu_radintsra4.F │ │ │ ├── wann_uHu_radintsra5.F │ │ │ ├── wann_uHu_soc.F │ │ │ ├── wann_uHu_soc_tlo.F │ │ │ ├── wann_uHu_sph.F │ │ │ ├── wann_uHu_symcheck.F │ │ │ ├── wann_uHu_tlmplm.F │ │ │ ├── wann_uHu_tlmplm2.F │ │ │ ├── wann_uHu_tlo.F │ │ │ ├── wann_uHu_util.F │ │ │ ├── wann_uHu_vac.F │ │ │ └── wann_write_uHu.F │ │ ├── w90kpunktgen.f │ │ ├── wann_1dvacabcof.F │ │ ├── wann_2dvacabcof.F │ │ ├── wann_abinv.f90 │ │ ├── wann_amn.f │ │ ├── wann_anglmom.f90 │ │ ├── wann_convert_fleur_w90.F90 │ │ ├── wann_dipole.f │ │ ├── wann_dipole2.f │ │ ├── wann_dipole3.f │ │ ├── wann_dipole_electronic.f │ │ ├── wann_dipole_ionic.f │ │ ├── wann_dipole_takehome.f │ │ ├── wann_fft4.f │ │ ├── wann_fft5.f │ │ ├── wann_gabeffgagaunt.f │ │ ├── wann_get_kpts.f │ │ ├── wann_get_mp.f │ │ ├── wann_get_qpts.f │ │ ├── wann_gwf_anglmom.f │ │ ├── wann_gwf_auxbrav.F │ │ ├── wann_gwf_auxovlp.F │ │ ├── wann_gwf_commat.f │ │ ├── wann_gwf_commat2.f │ │ ├── wann_gwf_commat_old.f │ │ ├── wann_gwf_tools.f │ │ ├── wann_hopping.F │ │ ├── wann_ioncharge_gen.f │ │ ├── wann_kpointgen.f │ │ ├── wann_kptsreduc.f │ │ ├── wann_kptsreduc2.f │ │ ├── wann_kptsrotate.F │ │ ├── wann_lapw_int_plot.f │ │ ├── wann_lapw_sph_plot.f │ │ ├── wann_maxbnd.F │ │ ├── wann_mmk0_od_vac.F │ │ ├── wann_mmk0_sph.f │ │ ├── wann_mmk0_updown_sph.f │ │ ├── wann_mmk0_updown_sph_at.f │ │ ├── wann_mmk0_vac.F │ │ ├── wann_mmkb_int.F │ │ ├── wann_mmkb_int2.F │ │ ├── wann_mmkb_od_vac2.F │ │ ├── wann_mmkb_sph.F │ │ ├── wann_mmkb_sph2.F │ │ ├── wann_mmkb_vac.F │ │ ├── wann_mmnk_symm.f │ │ ├── wann_nabla_pauli_rs.f │ │ ├── wann_nabla_rs.f │ │ ├── wann_nocoplot.F │ │ ├── wann_optional.f90 │ │ ├── wann_orbcomp.f90 │ │ ├── wann_orbmag.F │ │ ├── wann_pauli_rs.F │ │ ├── wann_pauliat_rs.f │ │ ├── wann_perpmag.f │ │ ├── wann_perpmag_rs.F │ │ ├── wann_plot.F │ │ ├── wann_plot_from_lapw.f │ │ ├── wann_plot_od_vac.F │ │ ├── wann_plot_symm.f │ │ ├── wann_plot_um_dat.F │ │ ├── wann_plot_vac.F │ │ ├── wann_plotw90.F │ │ ├── wann_postproc.F90 │ │ ├── wann_postproc_setup.F │ │ ├── wann_postproc_setup2.F │ │ ├── wann_postproc_setup4.F │ │ ├── wann_postproc_setup5.F │ │ ├── wann_projgen.F │ │ ├── wann_projmethod.F │ │ ├── wann_rad_twf.f │ │ ├── wann_radovlp_integrals.F │ │ ├── wann_read_inp.F90 │ │ ├── wann_read_umatrix.F │ │ ├── wann_readcenters.f │ │ ├── wann_real.F │ │ ├── wann_rmat.f │ │ ├── wann_rw_eig.F │ │ ├── wann_socmat.F │ │ ├── wann_socmat_rs.f │ │ ├── wann_socmat_vec.F │ │ ├── wann_socmatvec_rs.F │ │ ├── wann_tlmw.f │ │ ├── wann_torque.F │ │ ├── wann_torque_rs.F │ │ ├── wann_ujugaunt.F │ │ ├── wann_updown.F │ │ ├── wann_w90kpointgen.f │ │ ├── wann_wan90prep.F │ │ ├── wann_wannierize.F │ │ ├── wann_wigner_seitz.f │ │ ├── wann_write_amn.F │ │ ├── wann_write_matrix4.F │ │ ├── wann_write_matrix5.F │ │ ├── wann_write_matrix6.F │ │ ├── wann_write_mmnk.F │ │ ├── wann_write_mmnk2.F │ │ ├── wann_write_nabla.F │ │ ├── wannier.F90 │ │ └── wannier_to_lapw.F │ └── xc-pot │ │ ├── CMakeLists.txt │ │ ├── corg91.f90 │ │ ├── corl91.f90 │ │ ├── corpbe.f90 │ │ ├── easypbe.f90 │ │ ├── excepbe.f90 │ │ ├── exchpbe.f90 │ │ ├── excl91.f90 │ │ ├── excpw91.f90 │ │ ├── excwb91.f90 │ │ ├── gaunt.f90 │ │ ├── grdchlh.f90 │ │ ├── libxc_postprocess_gga.f90 │ │ ├── metagga.F90 │ │ ├── mkgl0.f90 │ │ ├── pbecor2.f90 │ │ ├── potl0.f90 │ │ ├── relcor.f90 │ │ ├── vxcepbe.f90 │ │ ├── vxcl91.f90 │ │ ├── vxcpw91.f90 │ │ ├── vxcwb91.f90 │ │ ├── xcbh.f90 │ │ ├── xch91.f90 │ │ ├── xcpz.f90 │ │ ├── xcvwn.f90 │ │ ├── xcwgn.f90 │ │ └── xcxal.f90 ├── libraries │ ├── fleurinput │ │ ├── CMakeLists.txt │ │ ├── calculator.f90 │ │ ├── constants.f90 │ │ ├── fleurinput_mpi_bc.f90 │ │ ├── fleurinput_read_xml.f90 │ │ ├── json_tools.F90 │ │ ├── mpi_bc_tool.F90 │ │ ├── types_atoms.F90 │ │ ├── types_banddos.f90 │ │ ├── types_brZone.f90 │ │ ├── types_cell.f90 │ │ ├── types_coreSpecInput.f90 │ │ ├── types_econfig.F90 │ │ ├── types_enparaXML.f90 │ │ ├── types_field.F90 │ │ ├── types_fleurinput.f90 │ │ ├── types_fleurinput_base.F90 │ │ ├── types_forcetheo_data.f90 │ │ ├── types_gfinp.F90 │ │ ├── types_hub1inp.f90 │ │ ├── types_hybinp.f90 │ │ ├── types_input.f90 │ │ ├── types_juPhon.F90 │ │ ├── types_kpts.F90 │ │ ├── types_mpinp.f90 │ │ ├── types_noco.f90 │ │ ├── types_sliceplot.f90 │ │ ├── types_sym.f90 │ │ ├── types_vacuum.f90 │ │ ├── types_wannier.f90 │ │ ├── types_xcpot.F90 │ │ └── types_xml.f90 │ └── juDFT │ │ ├── CMakeLists.txt │ │ ├── args.F90 │ │ ├── check_arguments.F90 │ │ ├── check_para.F90 │ │ ├── endian_swap.f90 │ │ ├── fleur_arguments.F90 │ │ ├── fpErrorDetection.c │ │ ├── gpu_mem_usage.c │ │ ├── hdf_accessprp.F90 │ │ ├── hdf_tools.F90 │ │ ├── hdf_tools_attr.F90 │ │ ├── hdf_tools_exists.F90 │ │ ├── hdf_tools_misc.F90 │ │ ├── hdf_tools_rw.F90 │ │ ├── hdf_tools_rw_var.F90 │ │ ├── hdf_tools_stride.F90 │ │ ├── info.F90 │ │ ├── init.F90 │ │ ├── internalParams.f90 │ │ ├── juDFT.F90 │ │ ├── logging.f90 │ │ ├── npy.F90 │ │ ├── nvtx.F90 │ │ ├── patch_intel.c │ │ ├── round.f90 │ │ ├── stop.F90 │ │ ├── string.f90 │ │ ├── sysinfo.F90 │ │ ├── time.F90 │ │ ├── usage_data.F90 │ │ └── xmlOutput.F90 └── tools │ ├── fleurist │ ├── computer.py │ ├── fleurinput.py │ ├── fleurist.job │ ├── fleurist.py │ ├── fleuristconf.py │ ├── fleurjobs.py │ ├── resources.py │ └── times2sunburst.py │ ├── inpgen2 │ ├── CMakeLists.txt │ ├── atompar.F90 │ ├── bravais_symm.f90 │ ├── check_mt_radii.f90 │ ├── closure.f90 │ ├── default.econfig │ ├── default2.econfig │ ├── default2_econfig.h.backup │ ├── default_econfig.h.backup │ ├── dropDefault2EConfig.c │ ├── dropDefaults.c │ ├── dropOxidesValidationEConfig.c │ ├── dropProfiles.c │ ├── drop_input.f90 │ ├── film_sym.f90 │ ├── inpgen.f90 │ ├── inpgen_help.f90 │ ├── inpgen_version.f90 │ ├── kpoints │ │ ├── CMakeLists.txt │ │ ├── bravais.f90 │ │ ├── brzone.f │ │ ├── brzone2.f90 │ │ ├── divi.f │ │ ├── fulstar.f │ │ ├── gkptwgt.f90 │ │ ├── julia.f90 │ │ ├── kplib_interface.F90 │ │ ├── kplib_interface_dummy.F90 │ │ ├── kpoints.f90 │ │ ├── kprep.f │ │ ├── kptgen_hybrid.f90 │ │ ├── kptmop.f │ │ ├── kpttet.f │ │ ├── kvecon.f │ │ ├── make_tetra.f │ │ ├── ordstar.f │ │ ├── tetcon.f90 │ │ └── triang.f │ ├── make_atom_groups.f90 │ ├── make_atomic_defaults.f90 │ ├── make_crystal.f90 │ ├── make_defaults.f90 │ ├── make_film_defaults.f90 │ ├── make_kpoints.f90 │ ├── make_magnetism.f90 │ ├── make_spacegroup.f90 │ ├── mod_symdata.f │ ├── old_inp │ │ ├── apws_dim.f90 │ │ ├── dimen7.F90 │ │ ├── dimens.F90 │ │ ├── first_glance.f │ │ ├── fleur_init_old.F90 │ │ ├── inped.F90 │ │ ├── inpeig.f90 │ │ ├── inpeig_dim.f90 │ │ ├── inpnoco.F90 │ │ ├── parawrite.f90 │ │ ├── prp_xcfft_box.f │ │ ├── rw_inp.f90 │ │ ├── rw_noco.f90 │ │ ├── rw_symfile.f │ │ ├── setlomap.F90 │ │ ├── setup.f90 │ │ ├── spg2set.f │ │ └── strgn_dim.F │ ├── oxides_validation.econfig │ ├── oxides_validation_econfig.h.backup │ ├── process_lattice_namelist.f90 │ ├── profile.config │ ├── profileConfig.h.backup │ ├── read_inpgen_input.f90 │ ├── read_old_inp.f90 │ ├── soc_or_ssdw.f90 │ ├── struct_input.f90 │ ├── super_check.f90 │ ├── symproperties.f90 │ └── types_Profile.f90 │ ├── mini-apps │ ├── diagonalization │ │ ├── CMakeLists.txt │ │ ├── constants.f90 │ │ └── main.F90 │ └── matrix-redist │ │ ├── CMakeLists.txt │ │ ├── constants.f90 │ │ └── main.f90 │ └── sunburst_from_dir.py └── testing ├── INSTALL.md ├── Missing_tests.md ├── README.md ├── conftest.py ├── helpers └── utils.py ├── inputfiles ├── Fe_fcc_kcrel │ └── inpFe.txt ├── basic │ ├── CoMCD │ │ ├── stage1 │ │ │ ├── inp.xml │ │ │ ├── out.xml │ │ │ └── sym.out │ │ └── stage2 │ │ │ ├── banddos.hdf │ │ │ ├── inp.xml │ │ │ ├── out.xml │ │ │ └── sym.out │ ├── CoUnfold │ │ ├── inp.xml │ │ ├── out.xml │ │ ├── sym.out │ │ └── sym.xml │ ├── CrystalFieldOutput │ │ ├── inp.xml │ │ └── out.xml │ ├── CuBand │ │ ├── enpara │ │ ├── inp.xml │ │ └── out.xml │ ├── CuBulk │ │ ├── inp.xml │ │ └── out.xml │ ├── CuDOS │ │ ├── banddos.hdf │ │ ├── enpara │ │ ├── inp.xml │ │ └── out.xml │ ├── CuOrb │ │ ├── banddos.hdf │ │ ├── enpara │ │ ├── inp.xml │ │ └── out.xml │ ├── Fe_Kerker │ │ ├── inp.xml │ │ └── out.xml │ ├── Fe_Tetra_noSYM │ │ ├── inp.xml │ │ └── out.xml │ ├── Fe_fcc_kcrel │ │ ├── inp.xml │ │ ├── out.xml │ │ └── sym.out │ ├── NiOldaUAMF │ │ ├── inp.xml │ │ └── out.xml │ ├── NiOldaUFLL │ │ ├── inp.xml │ │ └── out.xml │ ├── PTO-SOC │ │ ├── enpara │ │ ├── inp.xml │ │ ├── out.xml │ │ └── sym.out │ ├── PTO │ │ ├── inp.xml │ │ ├── out.xml │ │ └── sym.out │ └── SiLO │ │ ├── inp.xml │ │ └── out.xml ├── dfpt │ └── CuBulk │ │ ├── stage1 │ │ ├── inp.xml │ │ └── out.xml │ │ ├── stage2 │ │ ├── inp.xml │ │ └── out.xml │ │ └── stage3 │ │ ├── inp.xml │ │ └── out.xml ├── extra │ ├── Al_libxc_PBE │ │ ├── stage1 │ │ │ ├── inp.xml │ │ │ ├── kpts.xml │ │ │ ├── out.xml │ │ │ └── sym.xml │ │ └── stage2 │ │ │ ├── inp.xml │ │ │ ├── kpts.xml │ │ │ ├── out.xml │ │ │ └── sym.xml │ ├── CuBulkLibXC │ │ ├── enpara │ │ ├── inp.xml │ │ └── out.xml │ ├── Cwann │ │ ├── stage1 │ │ │ ├── inp.xml │ │ │ ├── kpts.xml │ │ │ ├── out.xml │ │ │ └── sym.xml │ │ ├── stage2 │ │ │ ├── inp.xml │ │ │ ├── kpts.xml │ │ │ ├── out.xml │ │ │ ├── projgen_inp │ │ │ └── sym.xml │ │ └── stage3 │ │ │ ├── inp.xml │ │ │ ├── kpts.xml │ │ │ ├── out.xml │ │ │ └── sym.xml │ ├── Diamond_SCAN │ │ └── inp.xml │ ├── Fe_bcc_OPC │ │ ├── inp.xml │ │ └── out.xml │ ├── Fe_bcc_SF_LDA │ │ ├── inp.xml │ │ ├── kpts.xml │ │ ├── out.xml │ │ └── sym.xml │ ├── Gd_Hubbard1 │ │ └── inp.xml │ ├── Gd_Hubbard1_noSYM │ │ └── inp.xml │ ├── PlotDenandPot │ │ ├── stage1 │ │ │ ├── inp.xml │ │ │ └── out.xml │ │ └── stage2 │ │ │ ├── inp.xml │ │ │ └── out.xml │ ├── PlotOnlyMT │ │ ├── stage1 │ │ │ ├── inp.xml │ │ │ └── out.xml │ │ ├── stage2 │ │ │ ├── inp.xml │ │ │ └── out.xml │ │ ├── stage3 │ │ │ ├── inp.xml │ │ │ └── out.xml │ │ └── stage4 │ │ │ ├── inp.xml │ │ │ └── out.xml │ ├── SmAtomjDOS │ │ ├── stage1 │ │ │ ├── inp.xml │ │ │ └── out.xml │ │ ├── stage2 │ │ │ ├── inp.xml │ │ │ └── out.xml │ │ └── stage3 │ │ │ ├── banddos.hdf │ │ │ ├── inp.xml │ │ │ └── out.xml │ ├── TiO2eels │ │ ├── stage1 │ │ │ └── inp.xml │ │ └── stage2 │ │ │ └── inp.xml │ ├── gw1Interface │ │ ├── inp.xml │ │ └── sym.out │ └── gw2Interface │ │ ├── inp.xml │ │ ├── kpts_gw │ │ └── sym.out ├── film │ ├── Fe_1l │ │ ├── enpara │ │ ├── inp.xml │ │ ├── out.xml │ │ └── sym.out │ ├── Fe_1l_SOC │ │ ├── enpara │ │ ├── inp.xml │ │ ├── out.xml │ │ └── sym.out │ ├── Fe_1l_Tria │ │ ├── inp.xml │ │ └── out.xml │ ├── Pt-3 │ │ ├── inp.xml │ │ └── out.xml │ ├── SiFilmPlot │ │ ├── stage1 │ │ │ ├── inp.xml │ │ │ └── out.xml │ │ └── stage2 │ │ │ ├── inp.xml │ │ │ └── out.xml │ └── SiFilmSlicePlot │ │ ├── stage1 │ │ ├── inp.xml │ │ └── out.xml │ │ ├── stage2 │ │ ├── inp.xml │ │ └── out.xml │ │ └── stage3 │ │ ├── inp.xml │ │ └── out.xml ├── forces │ ├── GaAsMultiUForce │ │ ├── stage1 │ │ │ ├── inp.xml │ │ │ └── out.xml │ │ ├── stage2 │ │ │ ├── inp.xml │ │ │ ├── n_mmp_mat │ │ │ └── out.xml │ │ └── stage3 │ │ │ ├── inp.xml │ │ │ ├── n_mmp_mat │ │ │ └── out.xml │ ├── H2ORelaxBFGS │ │ └── stage1 │ │ │ ├── inp.xml │ │ │ ├── kpts.xml │ │ │ ├── out.xml │ │ │ └── sym.xml │ ├── VO2_force_levels │ │ ├── inp.xml │ │ ├── input │ │ ├── kpts.xml │ │ ├── out.xml │ │ └── sym.xml │ └── VO2_forces │ │ ├── inp.xml │ │ ├── input │ │ ├── kpts.xml │ │ ├── out.xml │ │ └── sym.xml ├── greens │ ├── Fe_1l_GreensFunction │ │ ├── inp.xml │ │ └── out.xml │ ├── Fe_bcc_GreensFunction │ │ ├── inp.xml │ │ └── out.xml │ ├── GreensFunctionRadial │ │ ├── JUDFT_WARN_ONLY │ │ ├── inp.xml │ │ └── out.xml │ ├── GreensFunctionRadial_LO │ │ ├── stage1 │ │ │ ├── JUDFT_WARN_ONLY │ │ │ ├── inp.xml │ │ │ └── out.xml │ │ ├── stage2 │ │ │ ├── JUDFT_WARN_ONLY │ │ │ ├── inp.xml │ │ │ └── out.xml │ │ └── stage3 │ │ │ ├── JUDFT_WARN_ONLY │ │ │ ├── inp.xml │ │ │ └── out.xml │ ├── GreensFunction_HoAtom_SQA_phi │ │ ├── inp.xml │ │ └── out.xml │ ├── GreensFunction_HoAtom_SQA_theta │ │ ├── inp.xml │ │ └── out.xml │ ├── GreensFunction_InterOrbital │ │ ├── JUDFT_WARN_ONLY │ │ ├── inp.xml │ │ └── out.xml │ ├── GreensFunction_IntersiteGamma │ │ ├── inp.xml │ │ └── out.xml │ ├── GreensFunction_IntersiteMultipleShells │ │ ├── inp.xml │ │ └── out.xml │ ├── GreensFunction_IntersiteNoGamma │ │ ├── inp.xml │ │ └── out.xml │ ├── GreensFunction_IntersiteShellConstruction │ │ ├── inp.xml │ │ ├── inp_start_from.xml │ │ └── out.xml │ ├── GreensFunction_IntersiteShellConstructionFilm │ │ ├── inp.xml │ │ └── out.xml │ ├── GreensFunction_IntersiteSingleShell │ │ ├── inp.xml │ │ └── out.xml │ ├── GreensFunction_MultiContour │ │ ├── inp.xml │ │ └── out.xml │ ├── GreensFunction_mperp_xdir │ │ ├── inp.xml │ │ └── out.xml │ ├── GreensFunction_mperp_ydir │ │ ├── inp.xml │ │ └── out.xml │ └── GreensFunction_rotated_SQA_noco │ │ ├── inp.xml │ │ └── out.xml ├── hybrid │ ├── FeHybridPBE0 │ │ ├── JUDFT_WARN_ONLY │ │ ├── inp.xml │ │ └── out.xml │ ├── GaAsHybridPBE0 │ │ ├── inp.xml │ │ └── out.xml │ ├── KClHybridPBE0 │ │ ├── inp.xml │ │ └── out.xml │ └── MnHybridNoinv │ │ ├── inp.xml │ │ └── out.xml ├── inpgen │ ├── Si_full_para │ │ └── inp_simple │ └── Si_no_para │ │ └── inp_simple └── noco │ ├── 1at │ ├── inp.xml │ └── out.xml │ ├── 1atFFNx │ ├── stage1 │ │ ├── inp.xml │ │ └── out.xml │ └── stage2 │ │ ├── inp.xml │ │ └── out.xml │ ├── 1atFFNy │ ├── stage1 │ │ ├── inp.xml │ │ └── out.xml │ └── stage2 │ │ ├── inp.xml │ │ └── out.xml │ ├── 1atSOC │ ├── inp.xml │ └── out.xml │ ├── 1atSOCx │ ├── inp.xml │ └── out.xml │ ├── 1atSOCy │ ├── inp.xml │ └── out.xml │ ├── 1atSOCz │ ├── inp.xml │ └── out.xml │ ├── 1atx │ ├── inp.xml │ └── out.xml │ ├── 1aty │ ├── inp.xml │ └── out.xml │ ├── 1atz │ ├── inp.xml │ └── out.xml │ ├── FeFFNLOsSOC │ ├── JUDFT_WARN_ONLY │ ├── inp.xml │ ├── kpts.xml │ ├── out.xml │ └── sym.xml │ ├── FePt_film_SSFT │ ├── out.xml │ ├── stage1 │ │ ├── inp.xml │ │ └── out.xml │ └── stage2 │ │ ├── inp.xml │ │ └── out.xml │ ├── FePt_film_SSFT_LO │ ├── stage1 │ │ ├── inp.xml │ │ └── out.xml │ └── stage2 │ │ ├── inp.xml │ │ └── out.xml │ ├── Fe_bcc_FlipcdnXLDA │ ├── stage1 │ │ ├── inp.xml │ │ ├── kpts.xml │ │ └── sym.xml │ └── stage2 │ │ ├── inp.xml │ │ ├── kpts.xml │ │ └── sym.xml │ ├── Fe_bcc_FlipcdnYGGA │ ├── stage1 │ │ ├── inp.xml │ │ ├── kpts.xml │ │ └── sym.xml │ └── stage2 │ │ ├── inp.xml │ │ ├── kpts.xml │ │ └── sym.xml │ ├── Fe_bct │ ├── inp.xml │ ├── out.xml │ └── sym.out │ ├── Fe_bct_LO │ ├── inp.xml │ ├── out.xml │ └── sym.out │ ├── Fe_bct_LibXC │ ├── inp.xml │ ├── out.xml │ └── sym.out │ ├── Fe_bct_SOC │ ├── enpara │ ├── inp.xml │ ├── out.xml │ └── sym.out │ ├── Fe_fcc │ ├── inp.xml │ ├── inpFe.txt │ ├── out.xml │ └── sym.out │ └── RelaxMT │ ├── inp.xml │ └── out.xml ├── performance ├── compilation.py ├── iffslurm-AMD.json ├── inputfiles │ ├── MnGe │ │ ├── MnGe-0008 │ │ │ └── inpMnGe-0008.txt │ │ ├── MnGe-0016 │ │ │ └── inpMnGe-0016.txt │ │ ├── MnGe-0032 │ │ │ └── inpMnGe-0032.txt │ │ ├── MnGe-0064 │ │ │ └── inpMnGe-0064.txt │ │ ├── MnGe-0128 │ │ │ └── inpMnGe-0128.txt │ │ ├── MnGe-0256 │ │ │ └── inpMnGe-0256.txt │ │ ├── MnGe-0512 │ │ │ └── inpMnGe-0512.txt │ │ └── struct.xsf │ └── Noco │ │ ├── inp.xml │ │ ├── inpNoco-032.txt │ │ └── inpNoco-064.txt └── scripts │ ├── compilersetting_performance.py │ └── perf.py ├── pytest_plugins ├── LICENSE.txt ├── pytest_dependency.py └── pytest_modify_terminal_report.py ├── requirements.txt ├── setup.cfg ├── small-testcodes ├── blas_performance.f90 ├── magma_performance.f90 └── mkl_performance.f90 └── tests ├── inpgen └── test_base_inpgen.py ├── masci_tools ├── conftest.py ├── test_banddos_parser.py ├── test_fleur_parser.py ├── test_inpgen_creator.py ├── test_inpgen_parser.py ├── test_judft_errors.py └── test_xml_base_tests.py ├── parameterized ├── read_tests.py ├── test_basic.py ├── test_dfpt.py ├── test_extra.py ├── test_film.py ├── test_force.py ├── test_greens.py ├── test_hybrid.py ├── test_noco.py └── tests.md ├── updateTests.py └── update_failed_outxml.py /.fprettify: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/.fprettify -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/.gitignore -------------------------------------------------------------------------------- /.gitlab-ci.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/.gitlab-ci.yml -------------------------------------------------------------------------------- /.gitlab/issue_templates/Bug.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/.gitlab/issue_templates/Bug.md -------------------------------------------------------------------------------- /.gitmodules: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/.gitmodules -------------------------------------------------------------------------------- /.pre-commit-config.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/.pre-commit-config.yaml -------------------------------------------------------------------------------- /CHANGELOG.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/CHANGELOG.md -------------------------------------------------------------------------------- /CITATION.cff: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/CITATION.cff -------------------------------------------------------------------------------- /CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/CMakeLists.txt -------------------------------------------------------------------------------- /CONTRIBUTING.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/CONTRIBUTING.md -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/README.md -------------------------------------------------------------------------------- /cmake/CompilerConfig.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/CompilerConfig.txt -------------------------------------------------------------------------------- /cmake/Files_and_Targets.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/Files_and_Targets.txt -------------------------------------------------------------------------------- /cmake/Generate_Schema.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/Generate_Schema.cmake -------------------------------------------------------------------------------- /cmake/ReportConfig.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/ReportConfig.txt -------------------------------------------------------------------------------- /cmake/buildbot.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/buildbot.sh -------------------------------------------------------------------------------- /cmake/buildinfo.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/buildinfo.cmake -------------------------------------------------------------------------------- /cmake/compileenv.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/compileenv.txt -------------------------------------------------------------------------------- /cmake/compiler.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/compiler.sh -------------------------------------------------------------------------------- /cmake/compilerflags.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/compilerflags.cmake -------------------------------------------------------------------------------- /cmake/config.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/config.cmake -------------------------------------------------------------------------------- /cmake/docker.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/docker.txt -------------------------------------------------------------------------------- /cmake/filespecific.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/filespecific.cmake -------------------------------------------------------------------------------- /cmake/fleurist_setup.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/fleurist_setup.cmake -------------------------------------------------------------------------------- /cmake/io_configs.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/io_configs.sh -------------------------------------------------------------------------------- /cmake/machines.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/machines.sh -------------------------------------------------------------------------------- /cmake/machines/CLAIX.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/machines/CLAIX.sh -------------------------------------------------------------------------------- /cmake/machines/GITLAB.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/machines/GITLAB.sh -------------------------------------------------------------------------------- /cmake/machines/HAWK.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/machines/HAWK.sh -------------------------------------------------------------------------------- /cmake/machines/HAZELHEN.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/machines/HAZELHEN.sh -------------------------------------------------------------------------------- /cmake/machines/IFF.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/machines/IFF.sh -------------------------------------------------------------------------------- /cmake/machines/IFFAMD.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/machines/IFFAMD.sh -------------------------------------------------------------------------------- /cmake/machines/INTEL.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/machines/INTEL.sh -------------------------------------------------------------------------------- /cmake/machines/INTEL_MPI.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/machines/INTEL_MPI.sh -------------------------------------------------------------------------------- /cmake/machines/JUAWEI.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/machines/JUAWEI.sh -------------------------------------------------------------------------------- /cmake/machines/JURECA_DC_GCC.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/machines/JURECA_DC_GCC.sh -------------------------------------------------------------------------------- /cmake/machines/JURECA_GPU.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/machines/JURECA_GPU.sh -------------------------------------------------------------------------------- /cmake/machines/JURECA_INTEL.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/machines/JURECA_INTEL.sh -------------------------------------------------------------------------------- /cmake/machines/JUWELS_INTEL.sh: -------------------------------------------------------------------------------- 1 | JURECA_INTEL.sh -------------------------------------------------------------------------------- /cmake/machines/QUANTUMMOBILE.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/machines/QUANTUMMOBILE.sh -------------------------------------------------------------------------------- /cmake/machines/SUPERMUC.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/machines/SUPERMUC.sh -------------------------------------------------------------------------------- /cmake/machines/SUPERMUCNG.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/machines/SUPERMUCNG.sh -------------------------------------------------------------------------------- /cmake/old/CLAIX.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/old/CLAIX.cmake -------------------------------------------------------------------------------- /cmake/old/CMakeLists.txt.git: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/old/CMakeLists.txt.git -------------------------------------------------------------------------------- /cmake/old/GITLAB.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/old/GITLAB.cmake -------------------------------------------------------------------------------- /cmake/old/IFF.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/old/IFF.cmake -------------------------------------------------------------------------------- /cmake/old/JUQUEEN/JUQUEEN.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/old/JUQUEEN/JUQUEEN.cmake -------------------------------------------------------------------------------- /cmake/old/JUQUEEN/xlfsource.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/old/JUQUEEN/xlfsource.sh -------------------------------------------------------------------------------- /cmake/old/JURECA/JURECA.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/old/JURECA/JURECA.cmake -------------------------------------------------------------------------------- /cmake/old/JURECA/JURECAGPU.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/old/JURECA/JURECAGPU.cmake -------------------------------------------------------------------------------- /cmake/old/JURECA/intelsource.sh: -------------------------------------------------------------------------------- 1 | ml purge 2 | ml intel-para HDF5 ELPA/2016.05.004-hybrid Python 3 | ml CMake 4 | -------------------------------------------------------------------------------- /cmake/old/JURECA/pgisource.sh: -------------------------------------------------------------------------------- 1 | ml purge 2 | ml PGI MVAPICH2 libxml2/.2.9.4 imkl 3 | ml CMake 4 | -------------------------------------------------------------------------------- /cmake/old/JURECA_BOOSTER.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/old/JURECA_BOOSTER.cmake -------------------------------------------------------------------------------- /cmake/old/JURON.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/old/JURON.cmake -------------------------------------------------------------------------------- /cmake/old/MARCONI.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/old/MARCONI.cmake -------------------------------------------------------------------------------- /cmake/old/cmake.config: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/old/cmake.config -------------------------------------------------------------------------------- /cmake/old/cmake.darwin.config: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/old/cmake.darwin.config -------------------------------------------------------------------------------- /cmake/old/cmake.gfortran.config: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/old/cmake.gfortran.config -------------------------------------------------------------------------------- /cmake/old/cmake.iff.config: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/old/cmake.iff.config -------------------------------------------------------------------------------- /cmake/old/cmake.ifort.config: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/old/cmake.ifort.config -------------------------------------------------------------------------------- /cmake/old/cmake.judge.config: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/old/cmake.judge.config -------------------------------------------------------------------------------- /cmake/old/cmake.juqueen.config: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/old/cmake.juqueen.config -------------------------------------------------------------------------------- /cmake/old/cmake.jureca.config: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/old/cmake.jureca.config -------------------------------------------------------------------------------- /cmake/old/cmake.jurecaGPU.config: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/old/cmake.jurecaGPU.config -------------------------------------------------------------------------------- /cmake/old/cmake.juropa.config: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/old/cmake.juropa.config -------------------------------------------------------------------------------- /cmake/old/cmake.juropatest.config: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/old/cmake.juropatest.config -------------------------------------------------------------------------------- /cmake/old/cmake.pgfortran.config: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/old/cmake.pgfortran.config -------------------------------------------------------------------------------- /cmake/old/cmake.rwth.config: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/old/cmake.rwth.config -------------------------------------------------------------------------------- /cmake/process_arguments.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/process_arguments.sh -------------------------------------------------------------------------------- /cmake/pytest_setup.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/pytest_setup.cmake -------------------------------------------------------------------------------- /cmake/scripts/configure.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/scripts/configure.sh -------------------------------------------------------------------------------- /cmake/scripts/find_dead_files.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/scripts/find_dead_files.py -------------------------------------------------------------------------------- /cmake/scripts/release_fleur.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/scripts/release_fleur.sh -------------------------------------------------------------------------------- /cmake/scripts/snapshop.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/scripts/snapshop.sh -------------------------------------------------------------------------------- /cmake/scripts/time2extrap.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/scripts/time2extrap.py -------------------------------------------------------------------------------- /cmake/store_environment.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/store_environment.sh -------------------------------------------------------------------------------- /cmake/tests/test_ARPACK.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_ARPACK.f -------------------------------------------------------------------------------- /cmake/tests/test_ChASE.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_ChASE.cmake -------------------------------------------------------------------------------- /cmake/tests/test_ChASE.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_ChASE.f90 -------------------------------------------------------------------------------- /cmake/tests/test_EDsolver.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_EDsolver.cmake -------------------------------------------------------------------------------- /cmake/tests/test_EDsolver.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_EDsolver.f90 -------------------------------------------------------------------------------- /cmake/tests/test_ELPA.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_ELPA.cmake -------------------------------------------------------------------------------- /cmake/tests/test_ELPA.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_ELPA.f90 -------------------------------------------------------------------------------- /cmake/tests/test_ELPA_201605003.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_ELPA_201605003.f90 -------------------------------------------------------------------------------- /cmake/tests/test_ELPA_201605004.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_ELPA_201605004.f90 -------------------------------------------------------------------------------- /cmake/tests/test_ELPA_201705003.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_ELPA_201705003.f90 -------------------------------------------------------------------------------- /cmake/tests/test_ELPA_20180525.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_ELPA_20180525.f90 -------------------------------------------------------------------------------- /cmake/tests/test_ELPA_NEW.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_ELPA_NEW.f90 -------------------------------------------------------------------------------- /cmake/tests/test_ELPA_OLD.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_ELPA_OLD.f90 -------------------------------------------------------------------------------- /cmake/tests/test_ELPA_internal.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_ELPA_internal.cmake -------------------------------------------------------------------------------- /cmake/tests/test_ELPA_onenode.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_ELPA_onenode.cmake -------------------------------------------------------------------------------- /cmake/tests/test_ELPA_sp.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_ELPA_sp.f90 -------------------------------------------------------------------------------- /cmake/tests/test_ELPA_transform.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_ELPA_transform.f90 -------------------------------------------------------------------------------- /cmake/tests/test_ELSI.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_ELSI.cmake -------------------------------------------------------------------------------- /cmake/tests/test_ELSI.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_ELSI.f90 -------------------------------------------------------------------------------- /cmake/tests/test_FFTMKL.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_FFTMKL.cmake -------------------------------------------------------------------------------- /cmake/tests/test_FFTMKL.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_FFTMKL.f90 -------------------------------------------------------------------------------- /cmake/tests/test_FFTW.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_FFTW.cmake -------------------------------------------------------------------------------- /cmake/tests/test_FFTW.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_FFTW.f90 -------------------------------------------------------------------------------- /cmake/tests/test_GIT.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_GIT.cmake -------------------------------------------------------------------------------- /cmake/tests/test_GPU.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_GPU.cmake -------------------------------------------------------------------------------- /cmake/tests/test_HDF5.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_HDF5.cmake -------------------------------------------------------------------------------- /cmake/tests/test_HDF5.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_HDF5.f90 -------------------------------------------------------------------------------- /cmake/tests/test_HDF5MPI.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_HDF5MPI.f90 -------------------------------------------------------------------------------- /cmake/tests/test_LAPACK.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_LAPACK.cmake -------------------------------------------------------------------------------- /cmake/tests/test_LAPACK.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_LAPACK.f90 -------------------------------------------------------------------------------- /cmake/tests/test_LibXC.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_LibXC.cmake -------------------------------------------------------------------------------- /cmake/tests/test_LibXC.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_LibXC.f90 -------------------------------------------------------------------------------- /cmake/tests/test_MAGMA.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_MAGMA.cmake -------------------------------------------------------------------------------- /cmake/tests/test_MAGMA.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_MAGMA.f90 -------------------------------------------------------------------------------- /cmake/tests/test_MPI.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_MPI.c -------------------------------------------------------------------------------- /cmake/tests/test_MPI.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_MPI.cmake -------------------------------------------------------------------------------- /cmake/tests/test_MPI.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_MPI.cpp -------------------------------------------------------------------------------- /cmake/tests/test_MPI.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_MPI.f90 -------------------------------------------------------------------------------- /cmake/tests/test_OpenMP.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_OpenMP.cmake -------------------------------------------------------------------------------- /cmake/tests/test_SCALAPACK.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_SCALAPACK.cmake -------------------------------------------------------------------------------- /cmake/tests/test_SCALAPACK.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_SCALAPACK.f90 -------------------------------------------------------------------------------- /cmake/tests/test_SpFFT.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_SpFFT.cmake -------------------------------------------------------------------------------- /cmake/tests/test_SpFFT.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_SpFFT.f90 -------------------------------------------------------------------------------- /cmake/tests/test_Wannier4.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_Wannier4.cmake -------------------------------------------------------------------------------- /cmake/tests/test_Wannier4.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_Wannier4.f90 -------------------------------------------------------------------------------- /cmake/tests/test_Wannier5.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_Wannier5.cmake -------------------------------------------------------------------------------- /cmake/tests/test_Wannier5.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_Wannier5.f90 -------------------------------------------------------------------------------- /cmake/tests/test_Wannier90.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_Wannier90.cmake -------------------------------------------------------------------------------- /cmake/tests/test_Wannier90.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_Wannier90.f90 -------------------------------------------------------------------------------- /cmake/tests/test_XML.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_XML.c -------------------------------------------------------------------------------- /cmake/tests/test_XML.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_XML.cmake -------------------------------------------------------------------------------- /cmake/tests/test_XML.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_XML.f90 -------------------------------------------------------------------------------- /cmake/tests/test_cuda.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_cuda.c -------------------------------------------------------------------------------- /cmake/tests/test_cusolver.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_cusolver.c -------------------------------------------------------------------------------- /cmake/tests/test_cusolverdn.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_cusolverdn.F90 -------------------------------------------------------------------------------- /cmake/tests/test_doxygen.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_doxygen.cmake -------------------------------------------------------------------------------- /cmake/tests/test_juDFT.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_juDFT.cmake -------------------------------------------------------------------------------- /cmake/tests/test_kplib.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_kplib.cmake -------------------------------------------------------------------------------- /cmake/tests/test_linker.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_linker.cmake -------------------------------------------------------------------------------- /cmake/tests/test_linker.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_linker.f90 -------------------------------------------------------------------------------- /cmake/tests/test_nvlamath.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_nvlamath.F90 -------------------------------------------------------------------------------- /cmake/tests/test_precision.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_precision.cmake -------------------------------------------------------------------------------- /cmake/tests/test_precision.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_precision.f90 -------------------------------------------------------------------------------- /cmake/tests/test_prog.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_prog.c -------------------------------------------------------------------------------- /cmake/tests/test_prog_thread.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_prog_thread.cmake -------------------------------------------------------------------------------- /cmake/tests/test_sched.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_sched.c -------------------------------------------------------------------------------- /cmake/tests/test_sched.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/tests/test_sched.cmake -------------------------------------------------------------------------------- /cmake/yesno.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/cmake/yesno.cmake -------------------------------------------------------------------------------- /configure.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/configure.sh -------------------------------------------------------------------------------- /docs/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/docs/CMakeLists.txt -------------------------------------------------------------------------------- /docs/ContributorsGuide.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/docs/ContributorsGuide.md -------------------------------------------------------------------------------- /docs/Docu_main.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/docs/Docu_main.html -------------------------------------------------------------------------------- /docs/Doxyfile.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/docs/Doxyfile.in -------------------------------------------------------------------------------- /docs/Main.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/docs/Main.md -------------------------------------------------------------------------------- /docs/Tips+Tricks.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/docs/Tips+Tricks.md -------------------------------------------------------------------------------- /docs/ford-pages/dev-guide.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/docs/ford-pages/dev-guide.md -------------------------------------------------------------------------------- /docs/ford-pages/index.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/docs/ford-pages/index.md -------------------------------------------------------------------------------- /docs/ford.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/docs/ford.md -------------------------------------------------------------------------------- /external/chase/install_chase.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/external/chase/install_chase.sh -------------------------------------------------------------------------------- /external/chase/src/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/external/chase/src/CMakeLists.txt -------------------------------------------------------------------------------- /external/cmake/install_cmake.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/external/cmake/install_cmake.sh -------------------------------------------------------------------------------- /external/elpa/install_elpa.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/external/elpa/install_elpa.sh -------------------------------------------------------------------------------- /external/install_external.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/external/install_external.sh -------------------------------------------------------------------------------- /external/kplib/fleur_interface.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/external/kplib/fleur_interface.cpp -------------------------------------------------------------------------------- /external/xml2/install_xml2.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/external/xml2/install_xml2.sh -------------------------------------------------------------------------------- /fortitude.toml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/fortitude.toml -------------------------------------------------------------------------------- /future: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/future -------------------------------------------------------------------------------- /packaging/CI/AiiDA.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/packaging/CI/AiiDA.yml -------------------------------------------------------------------------------- /packaging/CI/CB.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/packaging/CI/CB.yml -------------------------------------------------------------------------------- /packaging/CI/NVHPC.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/packaging/CI/NVHPC.yml -------------------------------------------------------------------------------- /packaging/CI/gfortran-hdf.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/packaging/CI/gfortran-hdf.yml -------------------------------------------------------------------------------- /packaging/CI/gfortran-serial.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/packaging/CI/gfortran-serial.yml -------------------------------------------------------------------------------- /packaging/CI/html.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/packaging/CI/html.yml -------------------------------------------------------------------------------- /packaging/CI/oneAPI.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/packaging/CI/oneAPI.yml -------------------------------------------------------------------------------- /packaging/CI/test-template.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/packaging/CI/test-template.yml -------------------------------------------------------------------------------- /packaging/docker/CI/AOMP/Dockerfile: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/packaging/docker/CI/AOMP/Dockerfile -------------------------------------------------------------------------------- /packaging/docker/CI/NVHPC/Dockerfile: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/packaging/docker/CI/NVHPC/Dockerfile -------------------------------------------------------------------------------- /packaging/docker/CI/ford/Dockerfile: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/packaging/docker/CI/ford/Dockerfile -------------------------------------------------------------------------------- /packaging/docker/CI/lcov-conf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/packaging/docker/CI/lcov-conf -------------------------------------------------------------------------------- /packaging/docker/Dockerfile_fleur: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/packaging/docker/Dockerfile_fleur -------------------------------------------------------------------------------- /packaging/spack/Readme.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/packaging/spack/Readme.md -------------------------------------------------------------------------------- /packaging/spack/repo/repo.yaml: -------------------------------------------------------------------------------- 1 | repo: 2 | namespace: fleur 3 | -------------------------------------------------------------------------------- /src/fleur/cdn/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn/CMakeLists.txt -------------------------------------------------------------------------------- /src/fleur/cdn/MagMoments.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn/MagMoments.F90 -------------------------------------------------------------------------------- /src/fleur/cdn/cdnovlp.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn/cdnovlp.F90 -------------------------------------------------------------------------------- /src/fleur/cdn/cdntot.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn/cdntot.F90 -------------------------------------------------------------------------------- /src/fleur/cdn/cdnval.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn/cdnval.F90 -------------------------------------------------------------------------------- /src/fleur/cdn/diflgr.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn/diflgr.f -------------------------------------------------------------------------------- /src/fleur/cdn/eparas.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn/eparas.f90 -------------------------------------------------------------------------------- /src/fleur/cdn/int_21.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn/int_21.f90 -------------------------------------------------------------------------------- /src/fleur/cdn/int_21lo.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn/int_21lo.f90 -------------------------------------------------------------------------------- /src/fleur/cdn/m_perp.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn/m_perp.f90 -------------------------------------------------------------------------------- /src/fleur/cdn/nIJ_mat.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn/nIJ_mat.f90 -------------------------------------------------------------------------------- /src/fleur/cdn/n_mat.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn/n_mat.f90 -------------------------------------------------------------------------------- /src/fleur/cdn/n_mat21.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn/n_mat21.f90 -------------------------------------------------------------------------------- /src/fleur/cdn/pwden.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn/pwden.F90 -------------------------------------------------------------------------------- /src/fleur/cdn/pwint.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn/pwint.f90 -------------------------------------------------------------------------------- /src/fleur/cdn/pwint_sl.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn/pwint_sl.f90 -------------------------------------------------------------------------------- /src/fleur/cdn/q_int_sl.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn/q_int_sl.F90 -------------------------------------------------------------------------------- /src/fleur/cdn/q_mt_sl.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn/q_mt_sl.f90 -------------------------------------------------------------------------------- /src/fleur/cdn/qal_21.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn/qal_21.f90 -------------------------------------------------------------------------------- /src/fleur/cdn/qpw_to_nmt.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn/qpw_to_nmt.f90 -------------------------------------------------------------------------------- /src/fleur/cdn/rcerf.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn/rcerf.f -------------------------------------------------------------------------------- /src/fleur/cdn/rot_den_mat.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn/rot_den_mat.f -------------------------------------------------------------------------------- /src/fleur/cdn/slab_dim.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn/slab_dim.f90 -------------------------------------------------------------------------------- /src/fleur/cdn/slabgeom.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn/slabgeom.f90 -------------------------------------------------------------------------------- /src/fleur/cdn/vacden.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn/vacden.F90 -------------------------------------------------------------------------------- /src/fleur/cdn_mt/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn_mt/CMakeLists.txt -------------------------------------------------------------------------------- /src/fleur/cdn_mt/abclocdn.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn_mt/abclocdn.F90 -------------------------------------------------------------------------------- /src/fleur/cdn_mt/abclocdn1.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn_mt/abclocdn1.F90 -------------------------------------------------------------------------------- /src/fleur/cdn_mt/abclocdn_pulay.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn_mt/abclocdn_pulay.F -------------------------------------------------------------------------------- /src/fleur/cdn_mt/abcof.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn_mt/abcof.F90 -------------------------------------------------------------------------------- /src/fleur/cdn_mt/abcof3.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn_mt/abcof3.F90 -------------------------------------------------------------------------------- /src/fleur/cdn_mt/abcrot2.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn_mt/abcrot2.f90 -------------------------------------------------------------------------------- /src/fleur/cdn_mt/calcDenCoeffs.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn_mt/calcDenCoeffs.f90 -------------------------------------------------------------------------------- /src/fleur/cdn_mt/cdncore.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn_mt/cdncore.F90 -------------------------------------------------------------------------------- /src/fleur/cdn_mt/cdnmt.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn_mt/cdnmt.F90 -------------------------------------------------------------------------------- /src/fleur/cdn_mt/cdnmtlo.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn_mt/cdnmtlo.f90 -------------------------------------------------------------------------------- /src/fleur/cdn_mt/denMultipoleExp.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn_mt/denMultipoleExp.f90 -------------------------------------------------------------------------------- /src/fleur/cdn_mt/jDOS.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn_mt/jDOS.f90 -------------------------------------------------------------------------------- /src/fleur/cdn_mt/magDiMom.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn_mt/magDiMom.f90 -------------------------------------------------------------------------------- /src/fleur/cdn_mt/magMoms.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn_mt/magMoms.f90 -------------------------------------------------------------------------------- /src/fleur/cdn_mt/magMultipoles.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn_mt/magMultipoles.F90 -------------------------------------------------------------------------------- /src/fleur/cdn_mt/magnMomFromDen.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn_mt/magnMomFromDen.f90 -------------------------------------------------------------------------------- /src/fleur/cdn_mt/orbMagMoms.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn_mt/orbMagMoms.f90 -------------------------------------------------------------------------------- /src/fleur/cdn_mt/orb_comp2.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn_mt/orb_comp2.f90 -------------------------------------------------------------------------------- /src/fleur/cdn_mt/radfun.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn_mt/radfun.f90 -------------------------------------------------------------------------------- /src/fleur/cdn_mt/resMoms.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn_mt/resMoms.f90 -------------------------------------------------------------------------------- /src/fleur/cdn_mt/rhomt.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn_mt/rhomt.f90 -------------------------------------------------------------------------------- /src/fleur/cdn_mt/rhomt21.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn_mt/rhomt21.f90 -------------------------------------------------------------------------------- /src/fleur/cdn_mt/rhomtlo.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn_mt/rhomtlo.f90 -------------------------------------------------------------------------------- /src/fleur/cdn_mt/rhonmt.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn_mt/rhonmt.f90 -------------------------------------------------------------------------------- /src/fleur/cdn_mt/rhonmt21.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn_mt/rhonmt21.F90 -------------------------------------------------------------------------------- /src/fleur/cdn_mt/rhonmtlo.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn_mt/rhonmtlo.f90 -------------------------------------------------------------------------------- /src/fleur/cdn_mt/setabc1locdn1.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn_mt/setabc1locdn1.f90 -------------------------------------------------------------------------------- /src/fleur/cdn_mt/types_hyperfine.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/cdn_mt/types_hyperfine.F90 -------------------------------------------------------------------------------- /src/fleur/core/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/core/CMakeLists.txt -------------------------------------------------------------------------------- /src/fleur/core/ccdnup.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/core/ccdnup.f90 -------------------------------------------------------------------------------- /src/fleur/core/ccsdnt.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/core/ccsdnt.f -------------------------------------------------------------------------------- /src/fleur/core/cfnorm.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/core/cfnorm.f90 -------------------------------------------------------------------------------- /src/fleur/core/cnodes.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/core/cnodes.f -------------------------------------------------------------------------------- /src/fleur/core/core.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/core/core.f90 -------------------------------------------------------------------------------- /src/fleur/core/cored.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/core/cored.F90 -------------------------------------------------------------------------------- /src/fleur/core/coredir.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/core/coredir.f -------------------------------------------------------------------------------- /src/fleur/core/coredr.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/core/coredr.F90 -------------------------------------------------------------------------------- /src/fleur/core/coreerr.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/core/coreerr.f90 -------------------------------------------------------------------------------- /src/fleur/core/corehff.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/core/corehff.f90 -------------------------------------------------------------------------------- /src/fleur/core/crtail.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/core/crtail.f -------------------------------------------------------------------------------- /src/fleur/core/diff.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/core/diff.f -------------------------------------------------------------------------------- /src/fleur/core/etabinit.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/core/etabinit.F90 -------------------------------------------------------------------------------- /src/fleur/core/felim.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/core/felim.f -------------------------------------------------------------------------------- /src/fleur/core/findlim.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/core/findlim.f -------------------------------------------------------------------------------- /src/fleur/core/inconi.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/core/inconi.f -------------------------------------------------------------------------------- /src/fleur/core/inconz.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/core/inconz.f -------------------------------------------------------------------------------- /src/fleur/core/kernel1.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/core/kernel1.f -------------------------------------------------------------------------------- /src/fleur/core/kernel2.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/core/kernel2.f -------------------------------------------------------------------------------- /src/fleur/core/nshell.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/core/nshell.f -------------------------------------------------------------------------------- /src/fleur/core/nwrfst.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/core/nwrfst.f90 -------------------------------------------------------------------------------- /src/fleur/core/rinvgj.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/core/rinvgj.f90 -------------------------------------------------------------------------------- /src/fleur/core/rsimp.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/core/rsimp.f90 -------------------------------------------------------------------------------- /src/fleur/core/spratm.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/core/spratm.f90 -------------------------------------------------------------------------------- /src/fleur/deprecated/CMakeLists.txt: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /src/fleur/deprecated/bmt.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/deprecated/bmt.f90 -------------------------------------------------------------------------------- /src/fleur/diagonalization/chase.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/diagonalization/chase.F90 -------------------------------------------------------------------------------- /src/fleur/diagonalization/cuda.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/diagonalization/cuda.F90 -------------------------------------------------------------------------------- /src/fleur/diagonalization/elpa.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/diagonalization/elpa.F90 -------------------------------------------------------------------------------- /src/fleur/diagonalization/elsi.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/diagonalization/elsi.F90 -------------------------------------------------------------------------------- /src/fleur/diagonalization/lapack.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/diagonalization/lapack.F90 -------------------------------------------------------------------------------- /src/fleur/diagonalization/magma.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/diagonalization/magma.F90 -------------------------------------------------------------------------------- /src/fleur/eigen/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen/CMakeLists.txt -------------------------------------------------------------------------------- /src/fleur/eigen/eigen.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen/eigen.F90 -------------------------------------------------------------------------------- /src/fleur/eigen/eigen_hssetup.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen/eigen_hssetup.F90 -------------------------------------------------------------------------------- /src/fleur/eigen/hlomat.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen/hlomat.F90 -------------------------------------------------------------------------------- /src/fleur/eigen/hs_int.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen/hs_int.F90 -------------------------------------------------------------------------------- /src/fleur/eigen/hs_int_direct.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen/hs_int_direct.F90 -------------------------------------------------------------------------------- /src/fleur/eigen/hsmt.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen/hsmt.F90 -------------------------------------------------------------------------------- /src/fleur/eigen/hsmt_ab.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen/hsmt_ab.F90 -------------------------------------------------------------------------------- /src/fleur/eigen/hsmt_distspin.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen/hsmt_distspin.F90 -------------------------------------------------------------------------------- /src/fleur/eigen/hsmt_fjgj.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen/hsmt_fjgj.F90 -------------------------------------------------------------------------------- /src/fleur/eigen/hsmt_lo.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen/hsmt_lo.F90 -------------------------------------------------------------------------------- /src/fleur/eigen/hsmt_nonsph.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen/hsmt_nonsph.F90 -------------------------------------------------------------------------------- /src/fleur/eigen/hsmt_offdiag.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen/hsmt_offdiag.F90 -------------------------------------------------------------------------------- /src/fleur/eigen/hsmt_soc_offdiag.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen/hsmt_soc_offdiag.F90 -------------------------------------------------------------------------------- /src/fleur/eigen/hsmt_sph.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen/hsmt_sph.F90 -------------------------------------------------------------------------------- /src/fleur/eigen/hsmt_spinor.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen/hsmt_spinor.F90 -------------------------------------------------------------------------------- /src/fleur/eigen/hsvac.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen/hsvac.F90 -------------------------------------------------------------------------------- /src/fleur/eigen/mt_setup.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen/mt_setup.F90 -------------------------------------------------------------------------------- /src/fleur/eigen/orthoglo.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen/orthoglo.F90 -------------------------------------------------------------------------------- /src/fleur/eigen/rad_ovlp.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen/rad_ovlp.f90 -------------------------------------------------------------------------------- /src/fleur/eigen/setabc1lo.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen/setabc1lo.f90 -------------------------------------------------------------------------------- /src/fleur/eigen/slomat.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen/slomat.F90 -------------------------------------------------------------------------------- /src/fleur/eigen/tlmplm.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen/tlmplm.F90 -------------------------------------------------------------------------------- /src/fleur/eigen/tlmplm_cholesky.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen/tlmplm_cholesky.F90 -------------------------------------------------------------------------------- /src/fleur/eigen/tlo.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen/tlo.f90 -------------------------------------------------------------------------------- /src/fleur/eigen/vacfun.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen/vacfun.F90 -------------------------------------------------------------------------------- /src/fleur/eigen_soc/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen_soc/CMakeLists.txt -------------------------------------------------------------------------------- /src/fleur/eigen_soc/abcof_soc.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen_soc/abcof_soc.F90 -------------------------------------------------------------------------------- /src/fleur/eigen_soc/alineso.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen_soc/alineso.F90 -------------------------------------------------------------------------------- /src/fleur/eigen_soc/anglso.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen_soc/anglso.f90 -------------------------------------------------------------------------------- /src/fleur/eigen_soc/eigenso.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen_soc/eigenso.F90 -------------------------------------------------------------------------------- /src/fleur/eigen_soc/hsoham.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen_soc/hsoham.F90 -------------------------------------------------------------------------------- /src/fleur/eigen_soc/hsohelp.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen_soc/hsohelp.F90 -------------------------------------------------------------------------------- /src/fleur/eigen_soc/sgml.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen_soc/sgml.f90 -------------------------------------------------------------------------------- /src/fleur/eigen_soc/sointg.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen_soc/sointg.f90 -------------------------------------------------------------------------------- /src/fleur/eigen_soc/sorad.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen_soc/sorad.f90 -------------------------------------------------------------------------------- /src/fleur/eigen_soc/spnorb.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen_soc/spnorb.f90 -------------------------------------------------------------------------------- /src/fleur/eigen_soc/ssomat.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen_soc/ssomat.F90 -------------------------------------------------------------------------------- /src/fleur/eigen_soc/vso.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/eigen_soc/vso.f90 -------------------------------------------------------------------------------- /src/fleur/fermi/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/fermi/CMakeLists.txt -------------------------------------------------------------------------------- /src/fleur/fermi/dosef.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/fermi/dosef.f90 -------------------------------------------------------------------------------- /src/fleur/fermi/dosint.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/fermi/dosint.f90 -------------------------------------------------------------------------------- /src/fleur/fermi/doswt.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/fermi/doswt.f90 -------------------------------------------------------------------------------- /src/fleur/fermi/ef_newton.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/fermi/ef_newton.f -------------------------------------------------------------------------------- /src/fleur/fermi/fergwt.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/fermi/fergwt.f90 -------------------------------------------------------------------------------- /src/fleur/fermi/ferhis.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/fermi/ferhis.f90 -------------------------------------------------------------------------------- /src/fleur/fermi/fermie.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/fermi/fermie.F90 -------------------------------------------------------------------------------- /src/fleur/fermi/fermifct.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/fermi/fermifct.f90 -------------------------------------------------------------------------------- /src/fleur/fermi/fertetra.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/fermi/fertetra.f90 -------------------------------------------------------------------------------- /src/fleur/fermi/fertri.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/fermi/fertri.f90 -------------------------------------------------------------------------------- /src/fleur/fermi/tetra_ef.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/fermi/tetra_ef.f90 -------------------------------------------------------------------------------- /src/fleur/fermi/trisrt.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/fermi/trisrt.f -------------------------------------------------------------------------------- /src/fleur/fft/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/fft/CMakeLists.txt -------------------------------------------------------------------------------- /src/fleur/fft/cfft.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/fft/cfft.F90 -------------------------------------------------------------------------------- /src/fleur/fft/fft2d.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/fft/fft2d.F90 -------------------------------------------------------------------------------- /src/fleur/fft/fft3d.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/fft/fft3d.f90 -------------------------------------------------------------------------------- /src/fleur/fft/fft_interface.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/fft/fft_interface.F90 -------------------------------------------------------------------------------- /src/fleur/fft/fftw3.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/fft/fftw3.F90 -------------------------------------------------------------------------------- /src/fleur/fft/rfft.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/fft/rfft.f90 -------------------------------------------------------------------------------- /src/fleur/fft/selecFFT.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/fft/selecFFT.F90 -------------------------------------------------------------------------------- /src/fleur/force/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/force/CMakeLists.txt -------------------------------------------------------------------------------- /src/fleur/force/fix_by_gaussian.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/force/fix_by_gaussian.F90 -------------------------------------------------------------------------------- /src/fleur/force/force_a12.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/force/force_a12.f90 -------------------------------------------------------------------------------- /src/fleur/force/force_a12_lv2.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/force/force_a12_lv2.f90 -------------------------------------------------------------------------------- /src/fleur/force/force_a21.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/force/force_a21.F90 -------------------------------------------------------------------------------- /src/fleur/force/force_a21_U.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/force/force_a21_U.f90 -------------------------------------------------------------------------------- /src/fleur/force/force_a21_lo.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/force/force_a21_lo.f90 -------------------------------------------------------------------------------- /src/fleur/force/force_a3.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/force/force_a3.f90 -------------------------------------------------------------------------------- /src/fleur/force/force_a4.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/force/force_a4.f90 -------------------------------------------------------------------------------- /src/fleur/force/force_a4_add.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/force/force_a4_add.f90 -------------------------------------------------------------------------------- /src/fleur/force/force_a8.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/force/force_a8.F90 -------------------------------------------------------------------------------- /src/fleur/force/force_b8.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/force/force_b8.f90 -------------------------------------------------------------------------------- /src/fleur/force/force_sf.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/force/force_sf.F90 -------------------------------------------------------------------------------- /src/fleur/force/force_w.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/force/force_w.F90 -------------------------------------------------------------------------------- /src/fleur/force/relaxation.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/force/relaxation.F90 -------------------------------------------------------------------------------- /src/fleur/force/rotate_forces.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/force/rotate_forces.f90 -------------------------------------------------------------------------------- /src/fleur/force/stern.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/force/stern.f90 -------------------------------------------------------------------------------- /src/fleur/forcetheorem/dmi.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/forcetheorem/dmi.F90 -------------------------------------------------------------------------------- /src/fleur/forcetheorem/dmi_scf.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/forcetheorem/dmi_scf.F90 -------------------------------------------------------------------------------- /src/fleur/forcetheorem/jij.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/forcetheorem/jij.F90 -------------------------------------------------------------------------------- /src/fleur/forcetheorem/mae.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/forcetheorem/mae.F90 -------------------------------------------------------------------------------- /src/fleur/forcetheorem/ssdisp.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/forcetheorem/ssdisp.F90 -------------------------------------------------------------------------------- /src/fleur/global/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/global/CMakeLists.txt -------------------------------------------------------------------------------- /src/fleur/global/abcrot.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/global/abcrot.f -------------------------------------------------------------------------------- /src/fleur/global/atom_shells.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/global/atom_shells.f90 -------------------------------------------------------------------------------- /src/fleur/global/checkdop.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/global/checkdop.F90 -------------------------------------------------------------------------------- /src/fleur/global/checkdopall.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/global/checkdopall.f90 -------------------------------------------------------------------------------- /src/fleur/global/chkmt.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/global/chkmt.f90 -------------------------------------------------------------------------------- /src/fleur/global/convn.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/global/convn.f90 -------------------------------------------------------------------------------- /src/fleur/global/differ.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/global/differ.f -------------------------------------------------------------------------------- /src/fleur/global/find_enpara.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/global/find_enpara.f90 -------------------------------------------------------------------------------- /src/fleur/global/fitchk.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/global/fitchk.f -------------------------------------------------------------------------------- /src/fleur/global/genMTBasis.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/global/genMTBasis.f90 -------------------------------------------------------------------------------- /src/fleur/global/phasy1.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/global/phasy1.f90 -------------------------------------------------------------------------------- /src/fleur/global/qfix.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/global/qfix.f90 -------------------------------------------------------------------------------- /src/fleur/global/radflo.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/global/radflo.F90 -------------------------------------------------------------------------------- /src/fleur/global/radsra.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/global/radsra.f -------------------------------------------------------------------------------- /src/fleur/global/radsrd.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/global/radsrd.F -------------------------------------------------------------------------------- /src/fleur/global/radsrdn.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/global/radsrdn.f -------------------------------------------------------------------------------- /src/fleur/global/rotMMPmat.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/global/rotMMPmat.f90 -------------------------------------------------------------------------------- /src/fleur/global/savewigner.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/global/savewigner.f90 -------------------------------------------------------------------------------- /src/fleur/global/soc_sym.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/global/soc_sym.f -------------------------------------------------------------------------------- /src/fleur/global/sort.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/global/sort.f90 -------------------------------------------------------------------------------- /src/fleur/global/starf.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/global/starf.f90 -------------------------------------------------------------------------------- /src/fleur/global/symMMPmat.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/global/symMMPmat.f90 -------------------------------------------------------------------------------- /src/fleur/global/utility.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/global/utility.F90 -------------------------------------------------------------------------------- /src/fleur/global/vacudz.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/global/vacudz.f -------------------------------------------------------------------------------- /src/fleur/global/vacuz.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/global/vacuz.f -------------------------------------------------------------------------------- /src/fleur/greensf/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/greensf/CMakeLists.txt -------------------------------------------------------------------------------- /src/fleur/greensf/excSplitting.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/greensf/excSplitting.f90 -------------------------------------------------------------------------------- /src/fleur/greensf/greensfBZint.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/greensf/greensfBZint.F90 -------------------------------------------------------------------------------- /src/fleur/greensf/greensfTorque.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/greensf/greensfTorque.F90 -------------------------------------------------------------------------------- /src/fleur/greensf/kk_cutoff.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/greensf/kk_cutoff.F90 -------------------------------------------------------------------------------- /src/fleur/greensf/kkintgr.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/greensf/kkintgr.F90 -------------------------------------------------------------------------------- /src/fleur/hybrid/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/CMakeLists.txt -------------------------------------------------------------------------------- /src/fleur/hybrid/HF_init.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/HF_init.F90 -------------------------------------------------------------------------------- /src/fleur/hybrid/add_Vnonlocal.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/add_Vnonlocal.F90 -------------------------------------------------------------------------------- /src/fleur/hybrid/calc_cmt.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/calc_cmt.F90 -------------------------------------------------------------------------------- /src/fleur/hybrid/calc_hybrid.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/calc_hybrid.F90 -------------------------------------------------------------------------------- /src/fleur/hybrid/calc_mpsmat.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/calc_mpsmat.f90 -------------------------------------------------------------------------------- /src/fleur/hybrid/checkolap.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/checkolap.F90 -------------------------------------------------------------------------------- /src/fleur/hybrid/copy_coul.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/copy_coul.F90 -------------------------------------------------------------------------------- /src/fleur/hybrid/coulombmatrix.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/coulombmatrix.F90 -------------------------------------------------------------------------------- /src/fleur/hybrid/distrib_vx.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/distrib_vx.F90 -------------------------------------------------------------------------------- /src/fleur/hybrid/distribute_mpi.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/distribute_mpi.F90 -------------------------------------------------------------------------------- /src/fleur/hybrid/eigvec_setup.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/eigvec_setup.F90 -------------------------------------------------------------------------------- /src/fleur/hybrid/ex_to_vx.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/ex_to_vx.F90 -------------------------------------------------------------------------------- /src/fleur/hybrid/exchange_core.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/exchange_core.F90 -------------------------------------------------------------------------------- /src/fleur/hybrid/exchange_val_hf.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/exchange_val_hf.F90 -------------------------------------------------------------------------------- /src/fleur/hybrid/gen_wavf.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/gen_wavf.F90 -------------------------------------------------------------------------------- /src/fleur/hybrid/glob_tofrom_loc.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/glob_tofrom_loc.F90 -------------------------------------------------------------------------------- /src/fleur/hybrid/hf_setup.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/hf_setup.F90 -------------------------------------------------------------------------------- /src/fleur/hybrid/hsefunctional.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/hsefunctional.F90 -------------------------------------------------------------------------------- /src/fleur/hybrid/hsfock.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/hsfock.F90 -------------------------------------------------------------------------------- /src/fleur/hybrid/hyb_abcrot.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/hyb_abcrot.F90 -------------------------------------------------------------------------------- /src/fleur/hybrid/hybrid_core.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/hybrid_core.f90 -------------------------------------------------------------------------------- /src/fleur/hybrid/kp_perturbation.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/kp_perturbation.f90 -------------------------------------------------------------------------------- /src/fleur/hybrid/legendre_poly.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/legendre_poly.f90 -------------------------------------------------------------------------------- /src/fleur/hybrid/map_to_unit.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/map_to_unit.f90 -------------------------------------------------------------------------------- /src/fleur/hybrid/mixedbasis.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/mixedbasis.F90 -------------------------------------------------------------------------------- /src/fleur/hybrid/mtir_size.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/mtir_size.f90 -------------------------------------------------------------------------------- /src/fleur/hybrid/olap.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/olap.F90 -------------------------------------------------------------------------------- /src/fleur/hybrid/reorder.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/reorder.F90 -------------------------------------------------------------------------------- /src/fleur/hybrid/spmm.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/spmm.F90 -------------------------------------------------------------------------------- /src/fleur/hybrid/spmm_inv.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/spmm_inv.F90 -------------------------------------------------------------------------------- /src/fleur/hybrid/spmm_noinv.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/spmm_noinv.F90 -------------------------------------------------------------------------------- /src/fleur/hybrid/symm_hf.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/symm_hf.F90 -------------------------------------------------------------------------------- /src/fleur/hybrid/symmetrizeh.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/symmetrizeh.F90 -------------------------------------------------------------------------------- /src/fleur/hybrid/trafo.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/trafo.F90 -------------------------------------------------------------------------------- /src/fleur/hybrid/unify_zmat.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/unify_zmat.f90 -------------------------------------------------------------------------------- /src/fleur/hybrid/util/intgrf.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/util/intgrf.f90 -------------------------------------------------------------------------------- /src/fleur/hybrid/util/util.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/util/util.f90 -------------------------------------------------------------------------------- /src/fleur/hybrid/wavefproducts.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/wavefproducts.f90 -------------------------------------------------------------------------------- /src/fleur/hybrid/work_package.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/work_package.F90 -------------------------------------------------------------------------------- /src/fleur/hybrid/wrapper.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/hybrid/wrapper.f90 -------------------------------------------------------------------------------- /src/fleur/init/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/init/CMakeLists.txt -------------------------------------------------------------------------------- /src/fleur/init/angles.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/init/angles.f90 -------------------------------------------------------------------------------- /src/fleur/init/boxdim.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/init/boxdim.f90 -------------------------------------------------------------------------------- /src/fleur/init/checks.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/init/checks.F90 -------------------------------------------------------------------------------- /src/fleur/init/compile_descr.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/init/compile_descr.F90 -------------------------------------------------------------------------------- /src/fleur/init/efield.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/init/efield.f90 -------------------------------------------------------------------------------- /src/fleur/init/gtest.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/init/gtest.f -------------------------------------------------------------------------------- /src/fleur/init/ifft235.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/init/ifft235.f90 -------------------------------------------------------------------------------- /src/fleur/init/lapw_dim.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/init/lapw_dim.F90 -------------------------------------------------------------------------------- /src/fleur/init/lhcal.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/init/lhcal.f -------------------------------------------------------------------------------- /src/fleur/init/local_sym.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/init/local_sym.f -------------------------------------------------------------------------------- /src/fleur/init/make_forcetheo.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/init/make_forcetheo.f90 -------------------------------------------------------------------------------- /src/fleur/init/make_sphhar.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/init/make_sphhar.f90 -------------------------------------------------------------------------------- /src/fleur/init/make_stars.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/init/make_stars.f90 -------------------------------------------------------------------------------- /src/fleur/init/make_sym.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/init/make_sym.f90 -------------------------------------------------------------------------------- /src/fleur/init/make_xcpot.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/init/make_xcpot.f90 -------------------------------------------------------------------------------- /src/fleur/init/mapatom.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/init/mapatom.F90 -------------------------------------------------------------------------------- /src/fleur/init/ptsym.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/init/ptsym.f90 -------------------------------------------------------------------------------- /src/fleur/init/spgrot.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/init/spgrot.f90 -------------------------------------------------------------------------------- /src/fleur/init/ss_sym.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/init/ss_sym.f -------------------------------------------------------------------------------- /src/fleur/init/step_function.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/init/step_function.F90 -------------------------------------------------------------------------------- /src/fleur/init/stepf.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/init/stepf.F90 -------------------------------------------------------------------------------- /src/fleur/init/test_performance.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/init/test_performance.F90 -------------------------------------------------------------------------------- /src/fleur/init/unfoldBandKPTS.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/init/unfoldBandKPTS.f90 -------------------------------------------------------------------------------- /src/fleur/io/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/CMakeLists.txt -------------------------------------------------------------------------------- /src/fleur/io/banddos_io.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/banddos_io.F90 -------------------------------------------------------------------------------- /src/fleur/io/broyd_io.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/broyd_io.F90 -------------------------------------------------------------------------------- /src/fleur/io/cdn_io.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/cdn_io.F90 -------------------------------------------------------------------------------- /src/fleur/io/cdn_read.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/cdn_read.F -------------------------------------------------------------------------------- /src/fleur/io/cdnpot_io_common.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/cdnpot_io_common.F90 -------------------------------------------------------------------------------- /src/fleur/io/cdnpot_io_hdf.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/cdnpot_io_hdf.F90 -------------------------------------------------------------------------------- /src/fleur/io/cfOutput_hdf.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/cfOutput_hdf.F90 -------------------------------------------------------------------------------- /src/fleur/io/eig66_da.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/eig66_da.F90 -------------------------------------------------------------------------------- /src/fleur/io/eig66_data.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/eig66_data.F90 -------------------------------------------------------------------------------- /src/fleur/io/eig66_hdf.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/eig66_hdf.F90 -------------------------------------------------------------------------------- /src/fleur/io/eig66_io.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/eig66_io.F90 -------------------------------------------------------------------------------- /src/fleur/io/eig66_mem.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/eig66_mem.F90 -------------------------------------------------------------------------------- /src/fleur/io/eig66_mpi.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/eig66_mpi.F90 -------------------------------------------------------------------------------- /src/fleur/io/generic_txtio.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/generic_txtio.f90 -------------------------------------------------------------------------------- /src/fleur/io/greensf_io.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/greensf_io.F90 -------------------------------------------------------------------------------- /src/fleur/io/hubbard1_io.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/hubbard1_io.f90 -------------------------------------------------------------------------------- /src/fleur/io/io_hybrid.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/io_hybrid.F90 -------------------------------------------------------------------------------- /src/fleur/io/io_matrix.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/io_matrix.F90 -------------------------------------------------------------------------------- /src/fleur/io/iomatrix_hdf.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/iomatrix_hdf.F90 -------------------------------------------------------------------------------- /src/fleur/io/loddop.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/loddop.f90 -------------------------------------------------------------------------------- /src/fleur/io/nocoInputCheck.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/nocoInputCheck.F90 -------------------------------------------------------------------------------- /src/fleur/io/pot_io.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/pot_io.F90 -------------------------------------------------------------------------------- /src/fleur/io/r_inpXML.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/r_inpXML.F90 -------------------------------------------------------------------------------- /src/fleur/io/relax_io.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/relax_io.F90 -------------------------------------------------------------------------------- /src/fleur/io/w_inpXML.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/w_inpXML.f90 -------------------------------------------------------------------------------- /src/fleur/io/writeBasis.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/writeBasis.F90 -------------------------------------------------------------------------------- /src/fleur/io/writeCFOutput.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/writeCFOutput.F90 -------------------------------------------------------------------------------- /src/fleur/io/writeOutHeader.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/writeOutHeader.F90 -------------------------------------------------------------------------------- /src/fleur/io/writeOutParameters.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/writeOutParameters.f90 -------------------------------------------------------------------------------- /src/fleur/io/wrtdop.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/wrtdop.f90 -------------------------------------------------------------------------------- /src/fleur/io/xml/dropInputSchema.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/xml/dropInputSchema.c -------------------------------------------------------------------------------- /src/fleur/io/xml/dropOutputSchema.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/xml/dropOutputSchema.c -------------------------------------------------------------------------------- /src/fleur/io/xml/inputSchema_old.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/xml/inputSchema_old.h -------------------------------------------------------------------------------- /src/fleur/io/xml/outputSchema_old.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/xml/outputSchema_old.h -------------------------------------------------------------------------------- /src/fleur/io/xmlIntWrapFort.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/xmlIntWrapFort.f90 -------------------------------------------------------------------------------- /src/fleur/io/xmlOutput.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/xmlOutput.F90 -------------------------------------------------------------------------------- /src/fleur/io/xsf_io.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/io/xsf_io.f90 -------------------------------------------------------------------------------- /src/fleur/juphon/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/CMakeLists.txt -------------------------------------------------------------------------------- /src/fleur/juphon/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/README.md -------------------------------------------------------------------------------- /src/fleur/juphon/broyd_io.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/broyd_io.F90 -------------------------------------------------------------------------------- /src/fleur/juphon/copper_basic_FD.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/copper_basic_FD.png -------------------------------------------------------------------------------- /src/fleur/juphon/desymmetrizer.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/desymmetrizer.f90 -------------------------------------------------------------------------------- /src/fleur/juphon/dfpt.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/dfpt.F90 -------------------------------------------------------------------------------- /src/fleur/juphon/dfpt_cdngen.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/dfpt_cdngen.F90 -------------------------------------------------------------------------------- /src/fleur/juphon/dfpt_cdnval.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/dfpt_cdnval.F90 -------------------------------------------------------------------------------- /src/fleur/juphon/dfpt_check.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/dfpt_check.F90 -------------------------------------------------------------------------------- /src/fleur/juphon/dfpt_dielecten.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/dfpt_dielecten.F90 -------------------------------------------------------------------------------- /src/fleur/juphon/dfpt_dynmat.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/dfpt_dynmat.F90 -------------------------------------------------------------------------------- /src/fleur/juphon/dfpt_dynmat_eig.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/dfpt_dynmat_eig.F90 -------------------------------------------------------------------------------- /src/fleur/juphon/dfpt_dynmat_sym.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/dfpt_dynmat_sym.f90 -------------------------------------------------------------------------------- /src/fleur/juphon/dfpt_eigen.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/dfpt_eigen.F90 -------------------------------------------------------------------------------- /src/fleur/juphon/dfpt_eii2.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/dfpt_eii2.F90 -------------------------------------------------------------------------------- /src/fleur/juphon/dfpt_fermie.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/dfpt_fermie.F90 -------------------------------------------------------------------------------- /src/fleur/juphon/dfpt_gradient.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/dfpt_gradient.f90 -------------------------------------------------------------------------------- /src/fleur/juphon/dfpt_hsint.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/dfpt_hsint.F90 -------------------------------------------------------------------------------- /src/fleur/juphon/dfpt_hsmt.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/dfpt_hsmt.F90 -------------------------------------------------------------------------------- /src/fleur/juphon/dfpt_hsvac.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/dfpt_hsvac.F90 -------------------------------------------------------------------------------- /src/fleur/juphon/dfpt_init.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/dfpt_init.F90 -------------------------------------------------------------------------------- /src/fleur/juphon/dfpt_rhomt.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/dfpt_rhomt.f90 -------------------------------------------------------------------------------- /src/fleur/juphon/dfpt_rhonmt.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/dfpt_rhonmt.f90 -------------------------------------------------------------------------------- /src/fleur/juphon/dfpt_test.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/dfpt_test.F90 -------------------------------------------------------------------------------- /src/fleur/juphon/dfpt_tlmplm.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/dfpt_tlmplm.F90 -------------------------------------------------------------------------------- /src/fleur/juphon/dfpt_vefield.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/dfpt_vefield.F90 -------------------------------------------------------------------------------- /src/fleur/juphon/dfpt_vgen.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/dfpt_vgen.F90 -------------------------------------------------------------------------------- /src/fleur/juphon/dfpt_vis_xc.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/dfpt_vis_xc.F90 -------------------------------------------------------------------------------- /src/fleur/juphon/dfpt_vmt_xc.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/dfpt_vmt_xc.F90 -------------------------------------------------------------------------------- /src/fleur/juphon/dfpt_vvac_xc.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/dfpt_vvac_xc.F90 -------------------------------------------------------------------------------- /src/fleur/juphon/init_inouts: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/init_inouts -------------------------------------------------------------------------------- /src/fleur/juphon/jpConstants_mod.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/jpConstants_mod.f90 -------------------------------------------------------------------------------- /src/fleur/juphon/jpGrVeff0_mod.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/jpGrVeff0_mod.F90 -------------------------------------------------------------------------------- /src/fleur/juphon/jpIOnMixing_mod.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/jpIOnMixing_mod.F90 -------------------------------------------------------------------------------- /src/fleur/juphon/jpInit_mod.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/jpInit_mod.F90 -------------------------------------------------------------------------------- /src/fleur/juphon/jpLog_mod.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/jpLog_mod.F90 -------------------------------------------------------------------------------- /src/fleur/juphon/jpParamInpF_mod.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/jpParamInpF_mod.f90 -------------------------------------------------------------------------------- /src/fleur/juphon/jpSternhHF_mod.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/jpSternhHF_mod.F90 -------------------------------------------------------------------------------- /src/fleur/juphon/jpTestInput_mod.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/jpTestInput_mod.F90 -------------------------------------------------------------------------------- /src/fleur/juphon/jpUtils_mod.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/jpUtils_mod.f90 -------------------------------------------------------------------------------- /src/fleur/juphon/jpVeff1_mod.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/jpVeff1_mod.F90 -------------------------------------------------------------------------------- /src/fleur/juphon/matrix_pref.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/matrix_pref.F90 -------------------------------------------------------------------------------- /src/fleur/juphon/stdmix_old.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/stdmix_old.f90 -------------------------------------------------------------------------------- /src/fleur/juphon/ylm4_old.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/juphon/ylm4_old.f90 -------------------------------------------------------------------------------- /src/fleur/ldaX/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/ldaX/CMakeLists.txt -------------------------------------------------------------------------------- /src/fleur/ldaX/add_selfen.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/ldaX/add_selfen.F90 -------------------------------------------------------------------------------- /src/fleur/ldaX/coulombPotential.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/ldaX/coulombPotential.f90 -------------------------------------------------------------------------------- /src/fleur/ldaX/crystalfield.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/ldaX/crystalfield.F90 -------------------------------------------------------------------------------- /src/fleur/ldaX/dftUPotential.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/ldaX/dftUPotential.f90 -------------------------------------------------------------------------------- /src/fleur/ldaX/doubleCounting.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/ldaX/doubleCounting.f90 -------------------------------------------------------------------------------- /src/fleur/ldaX/hubbard1Distance.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/ldaX/hubbard1Distance.f90 -------------------------------------------------------------------------------- /src/fleur/ldaX/hubbard1_setup.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/ldaX/hubbard1_setup.F90 -------------------------------------------------------------------------------- /src/fleur/ldaX/opc_setup.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/ldaX/opc_setup.f90 -------------------------------------------------------------------------------- /src/fleur/ldaX/sgaunt.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/ldaX/sgaunt.f90 -------------------------------------------------------------------------------- /src/fleur/ldaX/slater.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/ldaX/slater.f90 -------------------------------------------------------------------------------- /src/fleur/ldaX/types_selfen.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/ldaX/types_selfen.F90 -------------------------------------------------------------------------------- /src/fleur/ldaX/u_setup.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/ldaX/u_setup.f90 -------------------------------------------------------------------------------- /src/fleur/ldaX/uj2f.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/ldaX/uj2f.f90 -------------------------------------------------------------------------------- /src/fleur/ldaX/umtx.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/ldaX/umtx.f90 -------------------------------------------------------------------------------- /src/fleur/ldaX/v_ham.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/ldaX/v_ham.f90 -------------------------------------------------------------------------------- /src/fleur/ldaX/v_mmp.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/ldaX/v_mmp.f90 -------------------------------------------------------------------------------- /src/fleur/ldaX/v_mmp21.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/ldaX/v_mmp21.f90 -------------------------------------------------------------------------------- /src/fleur/main/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/main/CMakeLists.txt -------------------------------------------------------------------------------- /src/fleur/main/cdngen.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/main/cdngen.F90 -------------------------------------------------------------------------------- /src/fleur/main/fleur.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/main/fleur.F90 -------------------------------------------------------------------------------- /src/fleur/main/fleur_help.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/main/fleur_help.F90 -------------------------------------------------------------------------------- /src/fleur/main/fleur_info.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/main/fleur_info.f90 -------------------------------------------------------------------------------- /src/fleur/main/fleur_init.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/main/fleur_init.F90 -------------------------------------------------------------------------------- /src/fleur/main/fleur_job.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/main/fleur_job.F90 -------------------------------------------------------------------------------- /src/fleur/main/fleur_version.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/main/fleur_version.F90 -------------------------------------------------------------------------------- /src/fleur/main/mix.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/main/mix.F90 -------------------------------------------------------------------------------- /src/fleur/main/optional.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/main/optional.F90 -------------------------------------------------------------------------------- /src/fleur/main/totale.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/main/totale.f90 -------------------------------------------------------------------------------- /src/fleur/main/vgen.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/main/vgen.F90 -------------------------------------------------------------------------------- /src/fleur/math/BfieldtoVmat.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/math/BfieldtoVmat.f90 -------------------------------------------------------------------------------- /src/fleur/math/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/math/CMakeLists.txt -------------------------------------------------------------------------------- /src/fleur/math/DoubleFactorial.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/math/DoubleFactorial.f90 -------------------------------------------------------------------------------- /src/fleur/math/ExpSave.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/math/ExpSave.f90 -------------------------------------------------------------------------------- /src/fleur/math/SphBessel.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/math/SphBessel.f90 -------------------------------------------------------------------------------- /src/fleur/math/angle.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/math/angle.f -------------------------------------------------------------------------------- /src/fleur/math/clebsch.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/math/clebsch.f -------------------------------------------------------------------------------- /src/fleur/math/d_wigner.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/math/d_wigner.F90 -------------------------------------------------------------------------------- /src/fleur/math/difcub.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/math/difcub.f -------------------------------------------------------------------------------- /src/fleur/math/differentiate.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/math/differentiate.f90 -------------------------------------------------------------------------------- /src/fleur/math/dsphbs.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/math/dsphbs.f -------------------------------------------------------------------------------- /src/fleur/math/gaussp.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/math/gaussp.f -------------------------------------------------------------------------------- /src/fleur/math/gradYlm.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/math/gradYlm.f90 -------------------------------------------------------------------------------- /src/fleur/math/grule.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/math/grule.f90 -------------------------------------------------------------------------------- /src/fleur/math/intgr.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/math/intgr.F90 -------------------------------------------------------------------------------- /src/fleur/math/inv3.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/math/inv3.f90 -------------------------------------------------------------------------------- /src/fleur/math/inwint.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/math/inwint.f -------------------------------------------------------------------------------- /src/fleur/math/matmul_dgemm.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/math/matmul_dgemm.F90 -------------------------------------------------------------------------------- /src/fleur/math/outint.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/math/outint.f -------------------------------------------------------------------------------- /src/fleur/math/points.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/math/points.f -------------------------------------------------------------------------------- /src/fleur/math/pol_angle.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/math/pol_angle.f90 -------------------------------------------------------------------------------- /src/fleur/math/qranf.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/math/qranf.f90 -------------------------------------------------------------------------------- /src/fleur/math/qsf.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/math/qsf.f -------------------------------------------------------------------------------- /src/fleur/math/sphbes.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/math/sphbes.f -------------------------------------------------------------------------------- /src/fleur/math/sphpts.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/math/sphpts.f -------------------------------------------------------------------------------- /src/fleur/math/trapz.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/math/trapz.f90 -------------------------------------------------------------------------------- /src/fleur/math/util.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/math/util.F -------------------------------------------------------------------------------- /src/fleur/math/ylm4.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/math/ylm4.F90 -------------------------------------------------------------------------------- /src/fleur/math/ylm4.F90_old: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/math/ylm4.F90_old -------------------------------------------------------------------------------- /src/fleur/mix/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/mix/CMakeLists.txt -------------------------------------------------------------------------------- /src/fleur/mix/a_pulay.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/mix/a_pulay.F90 -------------------------------------------------------------------------------- /src/fleur/mix/broyden_history.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/mix/broyden_history.F90 -------------------------------------------------------------------------------- /src/fleur/mix/checkMMPmat.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/mix/checkMMPmat.f90 -------------------------------------------------------------------------------- /src/fleur/mix/distance.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/mix/distance.F90 -------------------------------------------------------------------------------- /src/fleur/mix/kerker.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/mix/kerker.F90 -------------------------------------------------------------------------------- /src/fleur/mix/metr_z0.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/mix/metr_z0.f -------------------------------------------------------------------------------- /src/fleur/mix/mixing_history.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/mix/mixing_history.F90 -------------------------------------------------------------------------------- /src/fleur/mix/potdis.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/mix/potdis.f90 -------------------------------------------------------------------------------- /src/fleur/mix/pulay.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/mix/pulay.F90 -------------------------------------------------------------------------------- /src/fleur/mix/stdmix.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/mix/stdmix.f90 -------------------------------------------------------------------------------- /src/fleur/mix/type_mixvector.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/mix/type_mixvector.F90 -------------------------------------------------------------------------------- /src/fleur/mix/u_mix.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/mix/u_mix.f90 -------------------------------------------------------------------------------- /src/fleur/mix/v_mix.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/mix/v_mix.f90 -------------------------------------------------------------------------------- /src/fleur/mpi/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/mpi/CMakeLists.txt -------------------------------------------------------------------------------- /src/fleur/mpi/mpi_bc_coreDen.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/mpi/mpi_bc_coreDen.F90 -------------------------------------------------------------------------------- /src/fleur/mpi/mpi_bc_pot.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/mpi/mpi_bc_pot.F90 -------------------------------------------------------------------------------- /src/fleur/mpi/mpi_bc_potden.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/mpi/mpi_bc_potden.F90 -------------------------------------------------------------------------------- /src/fleur/mpi/mpi_bc_st.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/mpi/mpi_bc_st.F90 -------------------------------------------------------------------------------- /src/fleur/mpi/mpi_bc_xcpot.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/mpi/mpi_bc_xcpot.F90 -------------------------------------------------------------------------------- /src/fleur/mpi/mpi_col_den.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/mpi/mpi_col_den.F90 -------------------------------------------------------------------------------- /src/fleur/mpi/mpi_make_groups.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/mpi/mpi_make_groups.F90 -------------------------------------------------------------------------------- /src/fleur/mpi/mpi_reduce_potden.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/mpi/mpi_reduce_potden.F90 -------------------------------------------------------------------------------- /src/fleur/mpi/mpi_reduce_tool.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/mpi/mpi_reduce_tool.F90 -------------------------------------------------------------------------------- /src/fleur/mpi/omp_checker.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/mpi/omp_checker.F90 -------------------------------------------------------------------------------- /src/fleur/mpi/setupMPI.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/mpi/setupMPI.F90 -------------------------------------------------------------------------------- /src/fleur/mpi/wrapper_sched_getcpu.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/mpi/wrapper_sched_getcpu.c -------------------------------------------------------------------------------- /src/fleur/propcalc/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/propcalc/CMakeLists.txt -------------------------------------------------------------------------------- /src/fleur/propcalc/dos/cdninf.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/propcalc/dos/cdninf.f90 -------------------------------------------------------------------------------- /src/fleur/propcalc/dos/docu.md: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /src/fleur/propcalc/dos/dos_bin.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/propcalc/dos/dos_bin.f90 -------------------------------------------------------------------------------- /src/fleur/propcalc/dos/dostetra.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/propcalc/dos/dostetra.f90 -------------------------------------------------------------------------------- /src/fleur/propcalc/dos/gnuplot.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/propcalc/dos/gnuplot.F90 -------------------------------------------------------------------------------- /src/fleur/propcalc/dos/grp_k.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/propcalc/dos/grp_k.f90 -------------------------------------------------------------------------------- /src/fleur/propcalc/dos/make_dos.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/propcalc/dos/make_dos.F90 -------------------------------------------------------------------------------- /src/fleur/propcalc/dos/nstm3.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/propcalc/dos/nstm3.f90 -------------------------------------------------------------------------------- /src/fleur/propcalc/dos/ptdos.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/propcalc/dos/ptdos.f90 -------------------------------------------------------------------------------- /src/fleur/propcalc/dos/smooth.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/propcalc/dos/smooth.f90 -------------------------------------------------------------------------------- /src/fleur/propcalc/dos/sympsi.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/propcalc/dos/sympsi.F90 -------------------------------------------------------------------------------- /src/fleur/propcalc/dos/tetra_dos.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/propcalc/dos/tetra_dos.f90 -------------------------------------------------------------------------------- /src/fleur/propcalc/dos/types_mcd.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/propcalc/dos/types_mcd.F90 -------------------------------------------------------------------------------- /src/fleur/propcalc/eels/corespec.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/propcalc/eels/corespec.f90 -------------------------------------------------------------------------------- /src/fleur/propcalc/orbdep/dr2fdr.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/propcalc/orbdep/dr2fdr.f -------------------------------------------------------------------------------- /src/fleur/propcalc/orbdep/nabla.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/propcalc/orbdep/nabla.f -------------------------------------------------------------------------------- /src/fleur/propcalc/orbdep/orbmom.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/propcalc/orbdep/orbmom.f90 -------------------------------------------------------------------------------- /src/fleur/propcalc/outcdn.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/propcalc/outcdn.f90 -------------------------------------------------------------------------------- /src/fleur/propcalc/plot.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/propcalc/plot.F90 -------------------------------------------------------------------------------- /src/fleur/rdmft/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/rdmft/CMakeLists.txt -------------------------------------------------------------------------------- /src/fleur/rdmft/bfgs_b2.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/rdmft/bfgs_b2.f90 -------------------------------------------------------------------------------- /src/fleur/rdmft/rdmft.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/rdmft/rdmft.F90 -------------------------------------------------------------------------------- /src/fleur/startden/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/startden/CMakeLists.txt -------------------------------------------------------------------------------- /src/fleur/startden/atom2.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/startden/atom2.f90 -------------------------------------------------------------------------------- /src/fleur/startden/cdnsp.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/startden/cdnsp.f90 -------------------------------------------------------------------------------- /src/fleur/startden/flipcdn.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/startden/flipcdn.f90 -------------------------------------------------------------------------------- /src/fleur/startden/stden.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/startden/stden.f90 -------------------------------------------------------------------------------- /src/fleur/startden/stpot1.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/startden/stpot1.f -------------------------------------------------------------------------------- /src/fleur/tetra/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/tetra/CMakeLists.txt -------------------------------------------------------------------------------- /src/fleur/tetra/bloechl.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/tetra/bloechl.f90 -------------------------------------------------------------------------------- /src/fleur/tetra/resWeight.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/tetra/resWeight.f90 -------------------------------------------------------------------------------- /src/fleur/tetra/tetraWeight.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/tetra/tetraWeight.f90 -------------------------------------------------------------------------------- /src/fleur/tetra/tetrahedronInit.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/tetra/tetrahedronInit.f90 -------------------------------------------------------------------------------- /src/fleur/tetra/tetsrt.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/tetra/tetsrt.f90 -------------------------------------------------------------------------------- /src/fleur/types/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/types/CMakeLists.txt -------------------------------------------------------------------------------- /src/fleur/types/types.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/types/types.F90 -------------------------------------------------------------------------------- /src/fleur/types/types_cdnval.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/types/types_cdnval.f90 -------------------------------------------------------------------------------- /src/fleur/types/types_coul.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/types/types_coul.F90 -------------------------------------------------------------------------------- /src/fleur/types/types_dos.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/types/types_dos.f90 -------------------------------------------------------------------------------- /src/fleur/types/types_eigvec.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/types/types_eigvec.F90 -------------------------------------------------------------------------------- /src/fleur/types/types_enpara.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/types/types_enpara.F90 -------------------------------------------------------------------------------- /src/fleur/types/types_fft.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/types/types_fft.F90 -------------------------------------------------------------------------------- /src/fleur/types/types_fftGrid.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/types/types_fftGrid.f90 -------------------------------------------------------------------------------- /src/fleur/types/types_force.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/types/types_force.f90 -------------------------------------------------------------------------------- /src/fleur/types/types_forcetheo.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/types/types_forcetheo.F90 -------------------------------------------------------------------------------- /src/fleur/types/types_gpumat.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/types/types_gpumat.F90 -------------------------------------------------------------------------------- /src/fleur/types/types_greensf.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/types/types_greensf.F90 -------------------------------------------------------------------------------- /src/fleur/types/types_hub1data.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/types/types_hub1data.f90 -------------------------------------------------------------------------------- /src/fleur/types/types_hybdat.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/types/types_hybdat.F90 -------------------------------------------------------------------------------- /src/fleur/types/types_hybmpi.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/types/types_hybmpi.F90 -------------------------------------------------------------------------------- /src/fleur/types/types_lapw.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/types/types_lapw.F90 -------------------------------------------------------------------------------- /src/fleur/types/types_mat.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/types/types_mat.F90 -------------------------------------------------------------------------------- /src/fleur/types/types_misc.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/types/types_misc.F90 -------------------------------------------------------------------------------- /src/fleur/types/types_mpdata.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/types/types_mpdata.f90 -------------------------------------------------------------------------------- /src/fleur/types/types_mpi.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/types/types_mpi.F90 -------------------------------------------------------------------------------- /src/fleur/types/types_mpimat.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/types/types_mpimat.F90 -------------------------------------------------------------------------------- /src/fleur/types/types_nococonv.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/types/types_nococonv.F90 -------------------------------------------------------------------------------- /src/fleur/types/types_potden.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/types/types_potden.F90 -------------------------------------------------------------------------------- /src/fleur/types/types_scalarGF.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/types/types_scalarGF.f90 -------------------------------------------------------------------------------- /src/fleur/types/types_setup.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/types/types_setup.F90 -------------------------------------------------------------------------------- /src/fleur/types/types_sphhar.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/types/types_sphhar.f90 -------------------------------------------------------------------------------- /src/fleur/types/types_stars.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/types/types_stars.f90 -------------------------------------------------------------------------------- /src/fleur/types/types_tlmplm.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/types/types_tlmplm.F90 -------------------------------------------------------------------------------- /src/fleur/types/types_usdus.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/types/types_usdus.F90 -------------------------------------------------------------------------------- /src/fleur/types/types_xcpot_data.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/types/types_xcpot_data.F90 -------------------------------------------------------------------------------- /src/fleur/vgen/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/CMakeLists.txt -------------------------------------------------------------------------------- /src/fleur/vgen/VYukawaFilm.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/VYukawaFilm.f90 -------------------------------------------------------------------------------- /src/fleur/vgen/b_field.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/b_field.F90 -------------------------------------------------------------------------------- /src/fleur/vgen/convol.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/convol.f90 -------------------------------------------------------------------------------- /src/fleur/vgen/divergence.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/divergence.F90 -------------------------------------------------------------------------------- /src/fleur/vgen/dylm3.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/dylm3.f -------------------------------------------------------------------------------- /src/fleur/vgen/grdrsis.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/grdrsis.f90 -------------------------------------------------------------------------------- /src/fleur/vgen/grdrsvac.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/grdrsvac.f -------------------------------------------------------------------------------- /src/fleur/vgen/int_nv.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/int_nv.F90 -------------------------------------------------------------------------------- /src/fleur/vgen/lhglptg.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/lhglptg.f90 -------------------------------------------------------------------------------- /src/fleur/vgen/lhglpts.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/lhglpts.f90 -------------------------------------------------------------------------------- /src/fleur/vgen/mkgxyz3.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/mkgxyz3.f90 -------------------------------------------------------------------------------- /src/fleur/vgen/mkgylm.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/mkgylm.f90 -------------------------------------------------------------------------------- /src/fleur/vgen/mkgz.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/mkgz.f -------------------------------------------------------------------------------- /src/fleur/vgen/mpmom.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/mpmom.F90 -------------------------------------------------------------------------------- /src/fleur/vgen/mt_tofrom_grid.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/mt_tofrom_grid.F90 -------------------------------------------------------------------------------- /src/fleur/vgen/psqpw.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/psqpw.F90 -------------------------------------------------------------------------------- /src/fleur/vgen/pw_tofrom_grid.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/pw_tofrom_grid.F90 -------------------------------------------------------------------------------- /src/fleur/vgen/vac_tofrom_grid.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/vac_tofrom_grid.F90 -------------------------------------------------------------------------------- /src/fleur/vgen/vdW/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/vdW/CMakeLists.txt -------------------------------------------------------------------------------- /src/fleur/vgen/vdW/DFT_D2.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/vdW/DFT_D2.f -------------------------------------------------------------------------------- /src/fleur/vgen/vdW/DFT_D3.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/vdW/DFT_D3.f -------------------------------------------------------------------------------- /src/fleur/vgen/vdW/fleur_vdW.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/vdW/fleur_vdW.F90 -------------------------------------------------------------------------------- /src/fleur/vgen/vdW/setr0ab.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/vdW/setr0ab.f -------------------------------------------------------------------------------- /src/fleur/vgen/vdW/vdW.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/vdW/vdW.F90 -------------------------------------------------------------------------------- /src/fleur/vgen/vdW/vdW_fleur.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/vdW/vdW_fleur.f90 -------------------------------------------------------------------------------- /src/fleur/vgen/vdW/vdW_kernel_table: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/vdW/vdW_kernel_table -------------------------------------------------------------------------------- /src/fleur/vgen/vgen_constraint.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/vgen_constraint.F90 -------------------------------------------------------------------------------- /src/fleur/vgen/vgen_coulomb.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/vgen_coulomb.F90 -------------------------------------------------------------------------------- /src/fleur/vgen/vgen_finalize.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/vgen_finalize.F90 -------------------------------------------------------------------------------- /src/fleur/vgen/vgen_xcpot.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/vgen_xcpot.F90 -------------------------------------------------------------------------------- /src/fleur/vgen/vintcz.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/vintcz.f90 -------------------------------------------------------------------------------- /src/fleur/vgen/vis_xc.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/vis_xc.F90 -------------------------------------------------------------------------------- /src/fleur/vgen/vmt_xc.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/vmt_xc.F90 -------------------------------------------------------------------------------- /src/fleur/vgen/vmts.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/vmts.F90 -------------------------------------------------------------------------------- /src/fleur/vgen/vvac.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/vvac.f90 -------------------------------------------------------------------------------- /src/fleur/vgen/vvac_xc.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/vvac_xc.f90 -------------------------------------------------------------------------------- /src/fleur/vgen/vvacis.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/vvacis.f90 -------------------------------------------------------------------------------- /src/fleur/vgen/vvacxy.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/vvacxy.f90 -------------------------------------------------------------------------------- /src/fleur/vgen/write_xcstuff.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/write_xcstuff.f90 -------------------------------------------------------------------------------- /src/fleur/vgen/xcBfield.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/vgen/xcBfield.f90 -------------------------------------------------------------------------------- /src/fleur/wannier/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/CMakeLists.txt -------------------------------------------------------------------------------- /src/fleur/wannier/abcof_small.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/abcof_small.F -------------------------------------------------------------------------------- /src/fleur/wannier/bs_comfort.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/bs_comfort.F -------------------------------------------------------------------------------- /src/fleur/wannier/eulerrot.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/eulerrot.f -------------------------------------------------------------------------------- /src/fleur/wannier/timestart.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/timestart.py -------------------------------------------------------------------------------- /src/fleur/wannier/uhu/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/uhu/CMakeLists.txt -------------------------------------------------------------------------------- /src/fleur/wannier/uhu/d2fdz2.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/uhu/d2fdz2.F -------------------------------------------------------------------------------- /src/fleur/wannier/uhu/d2fdz2cmplx.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/uhu/d2fdz2cmplx.F -------------------------------------------------------------------------------- /src/fleur/wannier/uhu/dujdr.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/uhu/dujdr.F -------------------------------------------------------------------------------- /src/fleur/wannier/uhu/wann_uHu.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/uhu/wann_uHu.F -------------------------------------------------------------------------------- /src/fleur/wannier/uhu/wann_uHu_dmi.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/uhu/wann_uHu_dmi.F -------------------------------------------------------------------------------- /src/fleur/wannier/uhu/wann_uHu_int.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/uhu/wann_uHu_int.F -------------------------------------------------------------------------------- /src/fleur/wannier/uhu/wann_uHu_soc.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/uhu/wann_uHu_soc.F -------------------------------------------------------------------------------- /src/fleur/wannier/uhu/wann_uHu_sph.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/uhu/wann_uHu_sph.F -------------------------------------------------------------------------------- /src/fleur/wannier/uhu/wann_uHu_tlo.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/uhu/wann_uHu_tlo.F -------------------------------------------------------------------------------- /src/fleur/wannier/uhu/wann_uHu_vac.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/uhu/wann_uHu_vac.F -------------------------------------------------------------------------------- /src/fleur/wannier/w90kpunktgen.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/w90kpunktgen.f -------------------------------------------------------------------------------- /src/fleur/wannier/wann_1dvacabcof.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_1dvacabcof.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_2dvacabcof.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_2dvacabcof.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_abinv.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_abinv.f90 -------------------------------------------------------------------------------- /src/fleur/wannier/wann_amn.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_amn.f -------------------------------------------------------------------------------- /src/fleur/wannier/wann_anglmom.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_anglmom.f90 -------------------------------------------------------------------------------- /src/fleur/wannier/wann_dipole.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_dipole.f -------------------------------------------------------------------------------- /src/fleur/wannier/wann_dipole2.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_dipole2.f -------------------------------------------------------------------------------- /src/fleur/wannier/wann_dipole3.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_dipole3.f -------------------------------------------------------------------------------- /src/fleur/wannier/wann_fft4.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_fft4.f -------------------------------------------------------------------------------- /src/fleur/wannier/wann_fft5.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_fft5.f -------------------------------------------------------------------------------- /src/fleur/wannier/wann_get_kpts.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_get_kpts.f -------------------------------------------------------------------------------- /src/fleur/wannier/wann_get_mp.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_get_mp.f -------------------------------------------------------------------------------- /src/fleur/wannier/wann_get_qpts.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_get_qpts.f -------------------------------------------------------------------------------- /src/fleur/wannier/wann_gwf_anglmom.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_gwf_anglmom.f -------------------------------------------------------------------------------- /src/fleur/wannier/wann_gwf_auxbrav.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_gwf_auxbrav.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_gwf_auxovlp.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_gwf_auxovlp.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_gwf_commat.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_gwf_commat.f -------------------------------------------------------------------------------- /src/fleur/wannier/wann_gwf_commat2.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_gwf_commat2.f -------------------------------------------------------------------------------- /src/fleur/wannier/wann_gwf_tools.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_gwf_tools.f -------------------------------------------------------------------------------- /src/fleur/wannier/wann_hopping.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_hopping.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_kpointgen.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_kpointgen.f -------------------------------------------------------------------------------- /src/fleur/wannier/wann_kptsreduc.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_kptsreduc.f -------------------------------------------------------------------------------- /src/fleur/wannier/wann_kptsreduc2.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_kptsreduc2.f -------------------------------------------------------------------------------- /src/fleur/wannier/wann_kptsrotate.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_kptsrotate.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_maxbnd.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_maxbnd.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_mmk0_od_vac.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_mmk0_od_vac.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_mmk0_sph.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_mmk0_sph.f -------------------------------------------------------------------------------- /src/fleur/wannier/wann_mmk0_vac.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_mmk0_vac.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_mmkb_int.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_mmkb_int.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_mmkb_int2.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_mmkb_int2.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_mmkb_sph.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_mmkb_sph.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_mmkb_sph2.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_mmkb_sph2.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_mmkb_vac.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_mmkb_vac.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_mmnk_symm.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_mmnk_symm.f -------------------------------------------------------------------------------- /src/fleur/wannier/wann_nabla_rs.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_nabla_rs.f -------------------------------------------------------------------------------- /src/fleur/wannier/wann_nocoplot.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_nocoplot.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_optional.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_optional.f90 -------------------------------------------------------------------------------- /src/fleur/wannier/wann_orbcomp.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_orbcomp.f90 -------------------------------------------------------------------------------- /src/fleur/wannier/wann_orbmag.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_orbmag.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_pauli_rs.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_pauli_rs.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_pauliat_rs.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_pauliat_rs.f -------------------------------------------------------------------------------- /src/fleur/wannier/wann_perpmag.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_perpmag.f -------------------------------------------------------------------------------- /src/fleur/wannier/wann_perpmag_rs.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_perpmag_rs.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_plot.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_plot.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_plot_od_vac.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_plot_od_vac.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_plot_symm.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_plot_symm.f -------------------------------------------------------------------------------- /src/fleur/wannier/wann_plot_um_dat.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_plot_um_dat.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_plot_vac.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_plot_vac.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_plotw90.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_plotw90.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_postproc.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_postproc.F90 -------------------------------------------------------------------------------- /src/fleur/wannier/wann_projgen.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_projgen.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_projmethod.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_projmethod.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_rad_twf.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_rad_twf.f -------------------------------------------------------------------------------- /src/fleur/wannier/wann_read_inp.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_read_inp.F90 -------------------------------------------------------------------------------- /src/fleur/wannier/wann_readcenters.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_readcenters.f -------------------------------------------------------------------------------- /src/fleur/wannier/wann_real.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_real.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_rmat.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_rmat.f -------------------------------------------------------------------------------- /src/fleur/wannier/wann_rw_eig.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_rw_eig.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_socmat.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_socmat.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_socmat_rs.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_socmat_rs.f -------------------------------------------------------------------------------- /src/fleur/wannier/wann_socmat_vec.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_socmat_vec.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_tlmw.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_tlmw.f -------------------------------------------------------------------------------- /src/fleur/wannier/wann_torque.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_torque.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_torque_rs.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_torque_rs.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_ujugaunt.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_ujugaunt.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_updown.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_updown.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_wan90prep.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_wan90prep.F -------------------------------------------------------------------------------- /src/fleur/wannier/wann_wannierize.F: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wann_wannierize.F -------------------------------------------------------------------------------- /src/fleur/wannier/wannier.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/wannier/wannier.F90 -------------------------------------------------------------------------------- /src/fleur/xc-pot/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/xc-pot/CMakeLists.txt -------------------------------------------------------------------------------- /src/fleur/xc-pot/corg91.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/xc-pot/corg91.f90 -------------------------------------------------------------------------------- /src/fleur/xc-pot/corl91.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/xc-pot/corl91.f90 -------------------------------------------------------------------------------- /src/fleur/xc-pot/corpbe.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/xc-pot/corpbe.f90 -------------------------------------------------------------------------------- /src/fleur/xc-pot/easypbe.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/xc-pot/easypbe.f90 -------------------------------------------------------------------------------- /src/fleur/xc-pot/excepbe.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/xc-pot/excepbe.f90 -------------------------------------------------------------------------------- /src/fleur/xc-pot/exchpbe.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/xc-pot/exchpbe.f90 -------------------------------------------------------------------------------- /src/fleur/xc-pot/excl91.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/xc-pot/excl91.f90 -------------------------------------------------------------------------------- /src/fleur/xc-pot/excpw91.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/xc-pot/excpw91.f90 -------------------------------------------------------------------------------- /src/fleur/xc-pot/excwb91.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/xc-pot/excwb91.f90 -------------------------------------------------------------------------------- /src/fleur/xc-pot/gaunt.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/xc-pot/gaunt.f90 -------------------------------------------------------------------------------- /src/fleur/xc-pot/grdchlh.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/xc-pot/grdchlh.f90 -------------------------------------------------------------------------------- /src/fleur/xc-pot/metagga.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/xc-pot/metagga.F90 -------------------------------------------------------------------------------- /src/fleur/xc-pot/mkgl0.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/xc-pot/mkgl0.f90 -------------------------------------------------------------------------------- /src/fleur/xc-pot/pbecor2.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/xc-pot/pbecor2.f90 -------------------------------------------------------------------------------- /src/fleur/xc-pot/potl0.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/xc-pot/potl0.f90 -------------------------------------------------------------------------------- /src/fleur/xc-pot/relcor.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/xc-pot/relcor.f90 -------------------------------------------------------------------------------- /src/fleur/xc-pot/vxcepbe.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/xc-pot/vxcepbe.f90 -------------------------------------------------------------------------------- /src/fleur/xc-pot/vxcl91.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/xc-pot/vxcl91.f90 -------------------------------------------------------------------------------- /src/fleur/xc-pot/vxcpw91.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/xc-pot/vxcpw91.f90 -------------------------------------------------------------------------------- /src/fleur/xc-pot/vxcwb91.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/xc-pot/vxcwb91.f90 -------------------------------------------------------------------------------- /src/fleur/xc-pot/xcbh.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/xc-pot/xcbh.f90 -------------------------------------------------------------------------------- /src/fleur/xc-pot/xch91.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/xc-pot/xch91.f90 -------------------------------------------------------------------------------- /src/fleur/xc-pot/xcpz.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/xc-pot/xcpz.f90 -------------------------------------------------------------------------------- /src/fleur/xc-pot/xcvwn.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/xc-pot/xcvwn.f90 -------------------------------------------------------------------------------- /src/fleur/xc-pot/xcwgn.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/xc-pot/xcwgn.f90 -------------------------------------------------------------------------------- /src/fleur/xc-pot/xcxal.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/fleur/xc-pot/xcxal.f90 -------------------------------------------------------------------------------- /src/libraries/juDFT/args.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/libraries/juDFT/args.F90 -------------------------------------------------------------------------------- /src/libraries/juDFT/hdf_tools.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/libraries/juDFT/hdf_tools.F90 -------------------------------------------------------------------------------- /src/libraries/juDFT/info.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/libraries/juDFT/info.F90 -------------------------------------------------------------------------------- /src/libraries/juDFT/init.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/libraries/juDFT/init.F90 -------------------------------------------------------------------------------- /src/libraries/juDFT/juDFT.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/libraries/juDFT/juDFT.F90 -------------------------------------------------------------------------------- /src/libraries/juDFT/logging.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/libraries/juDFT/logging.f90 -------------------------------------------------------------------------------- /src/libraries/juDFT/npy.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/libraries/juDFT/npy.F90 -------------------------------------------------------------------------------- /src/libraries/juDFT/nvtx.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/libraries/juDFT/nvtx.F90 -------------------------------------------------------------------------------- /src/libraries/juDFT/patch_intel.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/libraries/juDFT/patch_intel.c -------------------------------------------------------------------------------- /src/libraries/juDFT/round.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/libraries/juDFT/round.f90 -------------------------------------------------------------------------------- /src/libraries/juDFT/stop.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/libraries/juDFT/stop.F90 -------------------------------------------------------------------------------- /src/libraries/juDFT/string.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/libraries/juDFT/string.f90 -------------------------------------------------------------------------------- /src/libraries/juDFT/sysinfo.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/libraries/juDFT/sysinfo.F90 -------------------------------------------------------------------------------- /src/libraries/juDFT/time.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/libraries/juDFT/time.F90 -------------------------------------------------------------------------------- /src/libraries/juDFT/xmlOutput.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/libraries/juDFT/xmlOutput.F90 -------------------------------------------------------------------------------- /src/tools/fleurist/computer.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/tools/fleurist/computer.py -------------------------------------------------------------------------------- /src/tools/fleurist/fleurinput.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/tools/fleurist/fleurinput.py -------------------------------------------------------------------------------- /src/tools/fleurist/fleurist.job: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/tools/fleurist/fleurist.job -------------------------------------------------------------------------------- /src/tools/fleurist/fleurist.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/tools/fleurist/fleurist.py -------------------------------------------------------------------------------- /src/tools/fleurist/fleurjobs.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/tools/fleurist/fleurjobs.py -------------------------------------------------------------------------------- /src/tools/fleurist/resources.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/tools/fleurist/resources.py -------------------------------------------------------------------------------- /src/tools/inpgen2/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/tools/inpgen2/CMakeLists.txt -------------------------------------------------------------------------------- /src/tools/inpgen2/atompar.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/tools/inpgen2/atompar.F90 -------------------------------------------------------------------------------- /src/tools/inpgen2/closure.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/tools/inpgen2/closure.f90 -------------------------------------------------------------------------------- /src/tools/inpgen2/default.econfig: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/tools/inpgen2/default.econfig -------------------------------------------------------------------------------- /src/tools/inpgen2/dropDefaults.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/tools/inpgen2/dropDefaults.c -------------------------------------------------------------------------------- /src/tools/inpgen2/dropProfiles.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/tools/inpgen2/dropProfiles.c -------------------------------------------------------------------------------- /src/tools/inpgen2/drop_input.f90: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /src/tools/inpgen2/film_sym.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/tools/inpgen2/film_sym.f90 -------------------------------------------------------------------------------- /src/tools/inpgen2/inpgen.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/tools/inpgen2/inpgen.f90 -------------------------------------------------------------------------------- /src/tools/inpgen2/inpgen_help.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/tools/inpgen2/inpgen_help.f90 -------------------------------------------------------------------------------- /src/tools/inpgen2/kpoints/divi.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/tools/inpgen2/kpoints/divi.f -------------------------------------------------------------------------------- /src/tools/inpgen2/kpoints/kprep.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/tools/inpgen2/kpoints/kprep.f -------------------------------------------------------------------------------- /src/tools/inpgen2/mod_symdata.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/tools/inpgen2/mod_symdata.f -------------------------------------------------------------------------------- /src/tools/inpgen2/profile.config: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/tools/inpgen2/profile.config -------------------------------------------------------------------------------- /src/tools/inpgen2/soc_or_ssdw.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/tools/inpgen2/soc_or_ssdw.f90 -------------------------------------------------------------------------------- /src/tools/inpgen2/super_check.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/tools/inpgen2/super_check.f90 -------------------------------------------------------------------------------- /src/tools/sunburst_from_dir.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/src/tools/sunburst_from_dir.py -------------------------------------------------------------------------------- /testing/INSTALL.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/testing/INSTALL.md -------------------------------------------------------------------------------- /testing/Missing_tests.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/testing/Missing_tests.md -------------------------------------------------------------------------------- /testing/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/testing/README.md -------------------------------------------------------------------------------- /testing/conftest.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/testing/conftest.py -------------------------------------------------------------------------------- /testing/helpers/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/testing/helpers/utils.py -------------------------------------------------------------------------------- /testing/inputfiles/extra/Cwann/stage2/projgen_inp: -------------------------------------------------------------------------------- 1 | C -3 0 0 2 | -------------------------------------------------------------------------------- /testing/inputfiles/greens/GreensFunctionRadial/JUDFT_WARN_ONLY: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /testing/inputfiles/greens/GreensFunctionRadial_LO/stage1/JUDFT_WARN_ONLY: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /testing/inputfiles/greens/GreensFunctionRadial_LO/stage2/JUDFT_WARN_ONLY: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /testing/inputfiles/greens/GreensFunctionRadial_LO/stage3/JUDFT_WARN_ONLY: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /testing/inputfiles/greens/GreensFunction_InterOrbital/JUDFT_WARN_ONLY: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /testing/inputfiles/hybrid/FeHybridPBE0/JUDFT_WARN_ONLY: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /testing/inputfiles/noco/FeFFNLOsSOC/JUDFT_WARN_ONLY: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /testing/requirements.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/testing/requirements.txt -------------------------------------------------------------------------------- /testing/setup.cfg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/testing/setup.cfg -------------------------------------------------------------------------------- /testing/tests/masci_tools/test_inpgen_creator.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /testing/tests/masci_tools/test_inpgen_parser.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /testing/tests/masci_tools/test_xml_base_tests.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /testing/tests/updateTests.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JuDFTteam/FLEUR/HEAD/testing/tests/updateTests.py --------------------------------------------------------------------------------