rt_propagation_velocity_gauge Module Reference

Routines to perform the RTP in the velocity gauge. More...

Functions/Subroutines
subroutine, public	velocity_gauge_ks_matrix (qs_env, subtract_nl_term)
	...
subroutine, public	update_vector_potential (qs_env, dft_control)
	Update the vector potential in the case where a time-dependant electric field is apply.
subroutine, public	velocity_gauge_nl_commutator (qs_env, matrix_cre, matrix_cim, vec_pot)
	Calculate the commutator [Vnl~, r_d] (d=x,y,z) of the gauge-transformed nonlocal pseudopotential with the position operator, needed for the nonlocal correction to the integrated electronic current in RTP/EMD. The moment is taken relative to each projector center, which makes the result origin-independent (the constant shifts cancel exactly in the commutator). For vec_pot = 0 the plain commutator [Vnl, r_d] is obtained (matrix_cim = 0).
subroutine, public	velocity_gauge_nl_force (qs_env, particle_set)
	Calculate the force associated to non-local pseudo potential in the velocity gauge.

Detailed Description

Routines to perform the RTP in the velocity gauge.

Function/Subroutine Documentation

velocity_gauge_ks_matrix()

subroutine, public rt_propagation_velocity_gauge::velocity_gauge_ks_matrix	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(in), optional	subtract_nl_term )

...

Parameters

qs_env	...
subtract_nl_term	...

Definition at line 94 of file rt_propagation_velocity_gauge.F.

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update_vector_potential()

subroutine, public rt_propagation_velocity_gauge::update_vector_potential	(	type(qs_environment_type), intent(inout), pointer	qs_env,
		type(dft_control_type), intent(inout), pointer	dft_control )

Update the vector potential in the case where a time-dependant electric field is apply.

Parameters

qs_env	...
dft_control	...

Definition at line 265 of file rt_propagation_velocity_gauge.F.

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velocity_gauge_nl_commutator()

subroutine, public rt_propagation_velocity_gauge::velocity_gauge_nl_commutator	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:), intent(inout), pointer	matrix_cre,
		type(dbcsr_p_type), dimension(:), intent(inout), pointer	matrix_cim,
		real(kind=dp), dimension(3), intent(in)	vec_pot )

Calculate the commutator [Vnl~, r_d] (d=x,y,z) of the gauge-transformed nonlocal pseudopotential with the position operator, needed for the nonlocal correction to the integrated electronic current in RTP/EMD. The moment is taken relative to each projector center, which makes the result origin-independent (the constant shifts cancel exactly in the commutator). For vec_pot = 0 the plain commutator [Vnl, r_d] is obtained (matrix_cim = 0).

Parameters

qs_env	...
matrix_cre	real part of the commutator, antisymmetric, dimension(3)
matrix_cim	imaginary part of the commutator, symmetric, dimension(3)
vec_pot	vector potential defining the gauge phase, use 0 for no gauge transform

Definition at line 539 of file rt_propagation_velocity_gauge.F.

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velocity_gauge_nl_force()

subroutine, public rt_propagation_velocity_gauge::velocity_gauge_nl_force	(	type(qs_environment_type), pointer	qs_env,
		type(particle_type), dimension(:), pointer	particle_set )

Calculate the force associated to non-local pseudo potential in the velocity gauge.

Parameters

qs_env	...
particle_set	...

Date

09.2023

Author

Guillaume Le Breton

Definition at line 1218 of file rt_propagation_velocity_gauge.F.

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