qs_linres_issc_utils Module Reference

Chemical shift calculation by dfpt Initialization of the issc_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	issc_response (issc_env, p_env, qs_env)
	Initialize the issc environment. More...
subroutine, public	issc_issc (issc_env, qs_env, iatom)
	... More...
subroutine, public	issc_print (issc_env, qs_env)
	... More...
subroutine, public	issc_env_init (issc_env, qs_env)
	Initialize the issc environment. More...
subroutine, public	issc_env_cleanup (issc_env)
	Deallocate the issc environment. More...

Detailed Description

Chemical shift calculation by dfpt Initialization of the issc_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

Function/Subroutine Documentation

issc_response()

subroutine, public qs_linres_issc_utils::issc_response	(	type(issc_env_type)	issc_env,
		type(qs_p_env_type)	p_env,
		type(qs_environment_type), pointer	qs_env
	)

Initialize the issc environment.

Parameters

issc_env	...
p_env	...
qs_env	...

debugging only

Definition at line 101 of file qs_linres_issc_utils.F.

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issc_issc()

subroutine, public qs_linres_issc_utils::issc_issc	(	type(issc_env_type)	issc_env,
		type(qs_environment_type), pointer	qs_env,
		integer, intent(in)	iatom
	)

...

Parameters

issc_env	...
qs_env	...
iatom	...

for debugging we compute here the polarizability and NOT the DSO term!

Definition at line 446 of file qs_linres_issc_utils.F.

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issc_print()

subroutine, public qs_linres_issc_utils::issc_print	(	type(issc_env_type)	issc_env,
		type(qs_environment_type), pointer	qs_env
	)

...

Parameters

issc_env	...
qs_env	...

Definition at line 652 of file qs_linres_issc_utils.F.

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issc_env_init()

subroutine, public qs_linres_issc_utils::issc_env_init	(	type(issc_env_type)	issc_env,
		type(qs_environment_type), pointer	qs_env
	)

Initialize the issc environment.

Parameters

issc_env	...
qs_env	...

Definition at line 775 of file qs_linres_issc_utils.F.

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issc_env_cleanup()

subroutine, public qs_linres_issc_utils::issc_env_cleanup

(

type(issc_env_type), intent(inout)

issc_env

)

Deallocate the issc environment.

Parameters

issc_env

...

History

Definition at line 1028 of file qs_linres_issc_utils.F.

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