qs_linres_nmr_utils Module Reference

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. More...

Functions/Subroutines
subroutine, public	nmr_env_init (nmr_env, qs_env)
	Initialize the nmr environment.
subroutine, public	nmr_env_cleanup (nmr_env)
	Deallocate the nmr environment.

Detailed Description

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.

Note

The psi0 should be localized the Sebastiani method works within the assumption that the orbitals are completely contained in the simulation box

History

created 07-2005 [MI]

Author

MI

Function/Subroutine Documentation

nmr_env_init()

subroutine, public qs_linres_nmr_utils::nmr_env_init	(	type(nmr_env_type)	nmr_env,
		type(qs_environment_type), pointer	qs_env
	)

Initialize the nmr environment.

Parameters

nmr_env	...
qs_env	...

History

07.2006 created [MI]

Author

MI

Definition at line 73 of file qs_linres_nmr_utils.F.

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nmr_env_cleanup()

subroutine, public qs_linres_nmr_utils::nmr_env_cleanup

(

type(nmr_env_type)

nmr_env

)

Deallocate the nmr environment.

Parameters

nmr_env

...

History

07.2005 created [MI]

Author

MI

Definition at line 308 of file qs_linres_nmr_utils.F.

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