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Merge branch 'boyden_spinmixing' into develop
This introduces the following options to the KKRhost code: * NSIMPLEMIXFIRST= integer: number of simple mixing steps that are done before Broyden or Anderson mixing starts * SPINMIXQBOUND= real: threshold of the rms of the nonco angles (in degrees) that is used to fix the directions if the angles change less than this value * <use_boyden_spinmix>= boolean: activate broyden mixing for noncollinear angles * <write_angles_alliter>= boolean: activate writeout of the nonco angles for all iterations in a new file The following parameter control the new broyden mixing for the nonco angles: * SPINMIXALPHA= real: mixing parameter use in the Broyden spinmixing * SPINMIXNSIMPLE= integer: number of simple mixing steps before Broyden spin mixing starts * SPINMIXMEMLEN= integer: number of iterations that are remembered in the Broyden mixing
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- cmake/source_list_KKRhost.txt 2 additions, 0 deletionscmake/source_list_KKRhost.txt
- cmake/source_list_KKRimp.txt 1 addition, 0 deletionscmake/source_list_KKRimp.txt
- source/KKRhost/main1c.F90 41 additions, 67 deletionssource/KKRhost/main1c.F90
- source/KKRhost/main2.F90 7 additions, 3 deletionssource/KKRhost/main2.F90
- source/KKRhost/mixnocospin.f90 247 additions, 0 deletionssource/KKRhost/mixnocospin.f90
- source/KKRhost/rhovalnew.F90 4 additions, 2 deletionssource/KKRhost/rhovalnew.F90
- source/KKRhost/rinput13.F90 64 additions, 19 deletionssource/KKRhost/rinput13.F90
- source/KKRhost/wunfiles.F90 2 additions, 2 deletionssource/KKRhost/wunfiles.F90
- source/KKRimp/mixbroydenspin.f90 194 additions, 829 deletionssource/KKRimp/mixbroydenspin.f90
- source/KKRimp/mixbroydenspinangle.f90 0 additions, 767 deletionssource/KKRimp/mixbroydenspinangle.f90
- source/common/broyden.f90 319 additions, 0 deletionssource/common/broyden.f90
- source/common/global_variables.F90 5 additions, 1 deletionsource/common/global_variables.F90
- source/common/mympi.F90 22 additions, 8 deletionssource/common/mympi.F90
- source/common/runoptions.F90 9 additions, 3 deletionssource/common/runoptions.F90
- tests/KKRhost/test_inputs/test_15.1/nonco_angle.dat 2 additions, 0 deletionstests/KKRhost/test_inputs/test_15.1/nonco_angle.dat
- tests/KKRhost/test_inputs/test_15.1/potential 515 additions, 515 deletionstests/KKRhost/test_inputs/test_15.1/potential
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