qs_linres_polar_utils Module Reference

Polarizability calculation by dfpt Initialization of the polar_env, Perturbation Hamiltonian by application of the Berry phase operator to psi0 Write output Deallocate everything periodic Raman SL February 2013. More...

Functions/Subroutines
subroutine, public	polar_env_init (qs_env)
	Initialize the polar environment. More...
subroutine, public	polar_polar (qs_env)
	... More...
subroutine, public	polar_print (qs_env)
	Print information related to the polarisability tensor. More...
subroutine, public	polar_response (p_env, qs_env)
	Calculate the polarisability tensor using response theory. More...
subroutine, public	write_polarisability_tensor (force_env, motion_section, itimes, time, pos, act)
	Prints the polarisability tensor to a file during MD runs. More...

Detailed Description

Polarizability calculation by dfpt Initialization of the polar_env, Perturbation Hamiltonian by application of the Berry phase operator to psi0 Write output Deallocate everything periodic Raman SL February 2013.

Note

Function/Subroutine Documentation

polar_env_init()

subroutine, public qs_linres_polar_utils::polar_env_init

(

type(qs_environment_type), pointer

qs_env

)

Initialize the polar environment.

Parameters

qs_env

...

History

06.2018 polar_env integrated into qs_env (MK)

Definition at line 86 of file qs_linres_polar_utils.F.

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polar_polar()

subroutine, public qs_linres_polar_utils::polar_polar

(

type(qs_environment_type), pointer

qs_env

)

...

Parameters

qs_env

...

History

06.2018 polar_env integrated into qs_env (MK)

Definition at line 198 of file qs_linres_polar_utils.F.

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polar_print()

subroutine, public qs_linres_polar_utils::polar_print

(

type(qs_environment_type), pointer

qs_env

)

Print information related to the polarisability tensor.

Parameters

qs_env

...

History

06.2018 polar_env integrated into qs_env (MK)

Definition at line 285 of file qs_linres_polar_utils.F.

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polar_response()

subroutine, public qs_linres_polar_utils::polar_response	(	type(qs_p_env_type)	p_env,
		type(qs_environment_type), pointer	qs_env
	)

Calculate the polarisability tensor using response theory.

Parameters

p_env	...
qs_env	...

History

06.2018 polar_env integrated into qs_env (MK)

Definition at line 377 of file qs_linres_polar_utils.F.

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write_polarisability_tensor()

subroutine, public qs_linres_polar_utils::write_polarisability_tensor	(	type(force_env_type), pointer	force_env,
		type(section_vals_type), pointer	motion_section,
		integer, intent(in)	itimes,
		real(kind=dp), intent(in)	time,
		character(len=default_string_length), intent(in), optional	pos,
		character(len=default_string_length), intent(in), optional	act
	)

Prints the polarisability tensor to a file during MD runs.

Parameters

force_env	...
motion_section	...
itimes	...
time	...
pos	...
act	...

History

06.2018 Creation (MK)

Author

Matthias Krack (MK)

Definition at line 522 of file qs_linres_polar_utils.F.

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