(git:0de0cc2)
qs_linres_nmr_utils.F File Reference

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Modules

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.
 

Functions/Subroutines

subroutine, public qs_linres_nmr_utils::nmr_env_init (nmr_env, qs_env)
 Initialize the nmr environment. More...
 
subroutine, public qs_linres_nmr_utils::nmr_env_cleanup (nmr_env)
 Deallocate the nmr environment. More...