qs_linres_current_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	current_response (current_env, p_env, qs_env)
	... More...
subroutine, public	current_env_init (current_env, qs_env)
	... More...
subroutine, public	current_env_cleanup (current_env)
	... 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

current_response()

subroutine, public qs_linres_current_utils::current_response	(	type(current_env_type)	current_env,
		type(qs_p_env_type)	p_env,
		type(qs_environment_type), pointer	qs_env
	)

...

Parameters

current_env	...
p_env	...
qs_env	...

Definition at line 127 of file qs_linres_current_utils.F.

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current_env_init()

subroutine, public qs_linres_current_utils::current_env_init	(	type(current_env_type)	current_env,
		type(qs_environment_type), pointer	qs_env
	)

...

Parameters

current_env	...
qs_env	...

Definition at line 566 of file qs_linres_current_utils.F.

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current_env_cleanup()

subroutine, public qs_linres_current_utils::current_env_cleanup

(

type(current_env_type)

current_env

)

...

Parameters

current_env

...

Definition at line 1317 of file qs_linres_current_utils.F.

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