qs_linres_nmr_utils.F File Reference

#include "./base/base_uses.f90"

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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.
subroutine, public	qs_linres_nmr_utils::nmr_env_cleanup (nmr_env)
	Deallocate the nmr environment.