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. More...

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

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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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ nmr_env_init()

◆ nmr_env_cleanup()