- 19 Sep, 2017 4 commits
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Daniel Wortmann authored
Fixes to make pbe faster (again after refactoring of xcpot) Changes for reanabling old CPP_66 functionality
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Daniel Wortmann authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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- 18 Sep, 2017 10 commits
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Daniel Wortmann authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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Daniel Wortmann authored
-removing of variable icorr, use of member-functions instead -removal of icorrkeys module -removal of hybridmix module -cleanup at several places
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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- 15 Sep, 2017 6 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
Replace MIN by MAX
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Uliana Alekseeva authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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- 14 Sep, 2017 7 commits
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Gregor Michalicek authored
Somehow the testcase was ended due to the now commented line if the files were not found. As it was ended, the succeeding validations could not be run and the test passed. But it should have failed. This was relevant for the MPI eigenvector parallelization for this test case. This is not implemented and therefore has to fail.
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Gregor Michalicek authored
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Gregor Michalicek authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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- 13 Sep, 2017 2 commits
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Gregor Michalicek authored
The problem was that if the w_iks array was to be communicated it overwrote the eig array. This is fixed by introducing an explicit w_iks_data array.
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Daniel Wortmann authored
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- 12 Sep, 2017 2 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
only needed for l_ss. Some further checks are needed to ensure its correct.
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- 11 Sep, 2017 4 commits
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Gregor Michalicek authored
(The bugs were somehow introduced due to the inclusion of the hybrid code.)
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Gregor Michalicek authored
This is done mainly by adding CPP_NEVER ifdefs to the MPI branches in the hybrid code path.
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Daniel Wortmann authored
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Daniel Wortmann authored
Integrated hybrid branch. Still lots of problems, but after the release MaX-R2 this seems a good time to get rid of the extra branch!
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- 08 Sep, 2017 1 commit
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Daniel Wortmann authored
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- 06 Sep, 2017 4 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
Conflicts: cdn/cdnval.F90 cdn_mt/cdnmt.f90 cmake/Files_and_Targets.txt eels/corespec_eval.f90 eels/corespec_io.f90 eigen/hsmt_extra.F90 force/geo.f90 global/constants.f global/types.F90 init/bandstr1.F init/postprocessInput.F90 inpgen/atom_input.f io/r_inpXML.F90 io/w_inpXML.f90 main/fleur.F90 main/fleur_init.F90 mpi/mpi_bc_all.F90 tests/CMakeLists.txt wannier/CMakeLists.txt wannier/abcof_small.F wannier/uhu/CMakeLists.txt wannier/uhu/d2fdz2.F wannier/uhu/d2fdz2cmplx.F wannier/uhu/dujdr.F wannier/uhu/wann_uHu.F wannier/uhu/wann_uHu_dmi.F wannier/uhu/wann_uHu_int.F wannier/uhu/wann_uHu_od_vac.F wannier/uhu/wann_uHu_radintsra.F wannier/uhu/wann_uHu_radintsra2.F wannier/uhu/wann_uHu_soc.F wannier/uhu/wann_uHu_vac.F wannier/wann_1dvacabcof.F wannier/wann_2dvacabcof.F wannier/wann_gwf_commat2.f wannier/wann_maxbnd.F wannier/wann_mmk0_od_vac.F wannier/wann_mmkb_int.F wannier/wann_mmkb_od_vac.F wannier/wann_optional.f wannier/wann_orbmag.F wannier/wann_plot.F wannier/wann_plot_um_dat.F wannier/wann_postproc.F wannier/wann_postproc_setup5.F wannier/wann_real.F wannier/wann_rw_eig.F wannier/wann_updown.F wannier/wann_wan90prep.f wannier/wannier.F wannier/wannier_to_lapw.F
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Daniel Wortmann authored
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Daniel Wortmann authored
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