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Implemented torque.
The subroutine calc_torque() in bfield/torque.f90 calculates the magnetic torque and iterates the selfconsistency loop for the constraint magnetic fields, based on torque or on the fields alone. The routine is called from rhovalnew() as in KKRhost. Adapted the inputs and included the call. Adapted wrappers_mod, where this routine is called. I had to move another subroutine from NonCollinearMagnetism_mod.F90 to the helpers module to avoid circular dependencies. Did not change the routine otherwise. Included the new dependencies in the Makefile. Compiles and did not crash in a short test run, but not completely tested.
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- source/KKRnano/source/Makefile 2 additions, 1 deletionsource/KKRnano/source/Makefile
- source/KKRnano/source/NonCollinearMagnetism_Helpers_mod.F90 56 additions, 1 deletionsource/KKRnano/source/NonCollinearMagnetism_Helpers_mod.F90
- source/KKRnano/source/NonCollinearMagnetism_mod.F90 17 additions, 60 deletionssource/KKRnano/source/NonCollinearMagnetism_mod.F90
- source/KKRnano/source/bfield/torque.f90 263 additions, 0 deletionssource/KKRnano/source/bfield/torque.f90
- source/KKRnano/source/wrappers_mod.F90 2 additions, 2 deletionssource/KKRnano/source/wrappers_mod.F90
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