efield_utils Module Reference

all routins needed for a nonperiodic electric field More...

Functions/Subroutines
subroutine, public	efield_potential_lengh_gauge (qs_env)
	Replace the original implementation of the electric-electronic interaction in the length gauge. This calculation is no longer done in the grid but using matrices to match the velocity gauge implementation. Note: The energy is stored in energycore and computed later on.
subroutine, public	make_field (dft_control, field, sim_step, sim_time)
	computes the amplitude of the efield within a given envelop
subroutine, public	calculate_ecore_efield (qs_env, calculate_forces)
	Computes the force and the energy due to a efield on the cores Note: In the velocity gauge, the energy term is not added because it would lead to an unbalanced energy (center of negative charge not involved in the electric energy in this gauge).

Detailed Description

all routins needed for a nonperiodic electric field

Function/Subroutine Documentation

efield_potential_lengh_gauge()

subroutine, public efield_utils::efield_potential_lengh_gauge

(

type(qs_environment_type), pointer

qs_env

)

Replace the original implementation of the electric-electronic interaction in the length gauge. This calculation is no longer done in the grid but using matrices to match the velocity gauge implementation. Note: The energy is stored in energycore and computed later on.

Parameters

qs_env

...

Author

Guillaume Le Breton (02.23)

Definition at line 64 of file efield_utils.F.

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make_field()

subroutine, public efield_utils::make_field	(	type(dft_control_type), intent(in)	dft_control,
		real(dp), dimension(3), intent(out)	field,
		integer, intent(in)	sim_step,
		real(kind=dp), intent(in)	sim_time
	)

computes the amplitude of the efield within a given envelop

Parameters

dft_control	...
field	...
sim_step	...
sim_time	...

Author

Florian Schiffmann (02.09)

Definition at line 117 of file efield_utils.F.

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calculate_ecore_efield()

subroutine, public efield_utils::calculate_ecore_efield	(	type(qs_environment_type), pointer	qs_env,
		logical, optional	calculate_forces
	)

Computes the force and the energy due to a efield on the cores Note: In the velocity gauge, the energy term is not added because it would lead to an unbalanced energy (center of negative charge not involved in the electric energy in this gauge).

Parameters

qs_env	...
calculate_forces	...

Author

Florian Schiffmann (02.09)

Definition at line 186 of file efield_utils.F.

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