(git:0de0cc2)
qs_linres_nmr_shift.F File Reference

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Modules

module  qs_linres_nmr_shift
 from the response current density calculates the shift tensor and the susceptibility
 

Functions/Subroutines

subroutine, public qs_linres_nmr_shift::nmr_shift (nmr_env, current_env, qs_env, iB)
 ... More...
 
subroutine, public qs_linres_nmr_shift::nmr_shift_print (nmr_env, current_env, qs_env)
 Shielding tensor and Chi are printed into a file if required from input It is possible to print only for a subset of atoms or or points in non-ionic positions. More...