Documentation for module qs_linres_nmr_utils

Chemical shift calculation by dfpt Initialization of the nmr_env, creation of the special neighbor lists Perturbation Hamiltonians by application of the p and rxp oprtators to psi0 Write output Deallocate everything

source: qs_linres_nmr_utils.F
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public Subroutines/Functions:

Deallocate the nmr environment
Initialize the nmr environment

SUBROUTINEnmr_env_cleanup(nmr_env)

Deallocate the nmr environment

Arguments:
:: nmr_env ...

SUBROUTINEnmr_env_init(nmr_env, qs_env)

Initialize the nmr environment

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