g tensor calculation by dfpt Initialization of the epr_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	epr_env_init (epr_env, qs_env)
	Initialize the epr environment. More...

subroutine, public	epr_env_cleanup (epr_env)
	Deallocate the epr environment. More...

Detailed Description

g tensor calculation by dfpt Initialization of the epr_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

◆ epr_env_init()

subroutine, public qs_linres_epr_utils::epr_env_init	(	type(epr_env_type)	epr_env,
		type(qs_environment_type), pointer	qs_env
	)

Initialize the epr environment.

Parameters

epr_env	...
qs_env	...

History: 07.2006 created [MI]

Author: MI

Definition at line 79 of file qs_linres_epr_utils.F.

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◆ epr_env_cleanup()

subroutine, public qs_linres_epr_utils::epr_env_cleanup ( type(epr_env_type) epr_env )

Deallocate the epr environment.