rt_propagation_output Module Reference

Routine for the real time propagation output. More...

Functions/Subroutines
subroutine, public	rt_prop_output (qs_env, run_type, delta_iter, used_time)
	...
subroutine, public	rt_convergence (rtp, matrix_s, delta_mos, delta_eps)
	computes the convergence criterion for RTP and EMD
subroutine, public	rt_convergence_density (rtp, delta_p, delta_eps)
	computes the convergence criterion for RTP and EMD based on the density matrix
subroutine, public	report_density_occupation (filter_eps, rho)
	Reports the sparsity pattern of the complex density matrix.

Detailed Description

Routine for the real time propagation output.

Author

Florian Schiffmann (02.09)

Function/Subroutine Documentation

rt_prop_output()

subroutine, public rt_propagation_output::rt_prop_output	(	type(qs_environment_type), pointer	qs_env,
		integer, intent(in)	run_type,
		real(dp), intent(in), optional	delta_iter,
		real(dp), intent(in), optional	used_time
	)

...

Parameters

qs_env	...
run_type	...
delta_iter	...
used_time	...

Definition at line 118 of file rt_propagation_output.F.

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rt_convergence()

subroutine, public rt_propagation_output::rt_convergence	(	type(rt_prop_type), pointer	rtp,
		type(dbcsr_type), pointer	matrix_s,
		type(cp_fm_type), dimension(:), intent(in)	delta_mos,
		real(dp), intent(out)	delta_eps
	)

computes the convergence criterion for RTP and EMD

Parameters

rtp	...
matrix_s	Overlap matrix without the derivatives
delta_mos	...
delta_eps	...

Author

Florian Schiffmann (02.09)

Definition at line 446 of file rt_propagation_output.F.

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rt_convergence_density()

subroutine, public rt_propagation_output::rt_convergence_density	(	type(rt_prop_type), pointer	rtp,
		type(dbcsr_p_type), dimension(:), pointer	delta_p,
		real(dp), intent(out)	delta_eps
	)

computes the convergence criterion for RTP and EMD based on the density matrix

Parameters

rtp	...
delta_P	...
delta_eps	...

Author

Samuel Andermatt (02.14)

Definition at line 557 of file rt_propagation_output.F.

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report_density_occupation()

subroutine, public rt_propagation_output::report_density_occupation	(	real(kind=dp)	filter_eps,
		type(dbcsr_p_type), dimension(:), pointer	rho
	)

Reports the sparsity pattern of the complex density matrix.

Parameters

filter_eps	...
rho	...

Author

Samuel Andermatt (09.14)

Definition at line 658 of file rt_propagation_output.F.

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