from the response current density calculates the shift tensor and the susceptibility More...

Functions/Subroutines
subroutine, public	nmr_shift (nmr_env, current_env, qs_env, ib)
	...

subroutine, public	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.

Detailed Description

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

History: created 02-2006 [MI]

Author: MI

Function/Subroutine Documentation

◆ nmr_shift()

subroutine, public qs_linres_nmr_shift::nmr_shift	(	type(nmr_env_type)	nmr_env,
		type(current_env_type)	current_env,
		type(qs_environment_type), pointer	qs_env,
		integer, intent(in)	ib
	)

...

Parameters

nmr_env	...
current_env	...
qs_env	...
iB	...

Definition at line 98 of file qs_linres_nmr_shift.F.

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◆ nmr_shift_print()

subroutine, public qs_linres_nmr_shift::nmr_shift_print	(	type(nmr_env_type)	nmr_env,
		type(current_env_type)	current_env,
		type(qs_environment_type), pointer	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.