Documentation for module qs_linres_nmr_shift

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

source: qs_linres_nmr_shift.F
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public Subroutines/Functions:

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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

SUBROUTINEnmr_shift(nmr_env, current_env, qs_env, ib)

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Arguments:
:: nmr_env ...
:: current_env ...
POINTER
:: qs_env ...
INTEGER,
INTENT(in)
:: ib ...

SUBROUTINEnmr_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

Arguments:
:: nmr_env ...
:: current_env ...
POINTER
:: qs_env ...