qs_linres_nmr_shift.F File Reference

#include "./base/base_uses.f90"

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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)
	...
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.