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.
subroutine, public	print_moments (moments_section, info_unit, moments, time, imag_opt, append_opt)
	Print the dipole moments into a file.
subroutine, public	calc_local_moment (moment_matrices, density_matrices, work, moment, imag_opt)
	Calculate the values of real/imaginary parts of moments in all directions.
subroutine, public	print_ft (rtp_section, moments, times, fields, rtc, info_opt, cell)
	Calculate and print the Fourier transforms + polarizabilites from moment trace.
subroutine, public	print_rt_file (rt_unit, headers, xvals, yvals, prefix, prefix_format, xscale_opt, comp_opt)
	...

Variables
integer, parameter, public	rt_file_comp_both = 0
integer, parameter, public	rt_file_comp_real = 1
integer, parameter, public	rt_file_comp_imag = 2

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 135 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 567 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 678 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 779 of file rt_propagation_output.F.

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◆ print_moments()

subroutine, public rt_propagation_output::print_moments	(	type(section_vals_type), pointer	moments_section,
		integer	info_unit,
		complex(kind=dp), dimension(:, :)	moments,
		real(kind=dp), optional	time,
		logical, optional	imag_opt,
		logical, optional	append_opt )

Print the dipole moments into a file.

Parameters

moments_section	Section of the input defining the file/stream to print the moments to
info_unit	Unit where standard output from the program is written - for add. identifiers
moments	Actual moment values (for specific time step)
time	Current simulation time
imag_opt	Whether to calculate the imaginary part
append_opt	...

History: 10.2025 Created [Marek]

Definition at line 1172 of file rt_propagation_output.F.

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◆ calc_local_moment()

subroutine, public rt_propagation_output::calc_local_moment	(	type(dbcsr_p_type), dimension(:), pointer	moment_matrices,
		type(dbcsr_p_type), dimension(:), pointer	density_matrices,
		type(dbcsr_type)	work,
		complex(kind=dp), dimension(:, :)	moment,
		logical, optional	imag_opt )

Calculate the values of real/imaginary parts of moments in all directions.

Parameters

moment_matrices	Local matrix representations of dipole (position) operator
density_matrices	Density matrices (spin and real+complex parts)
work	Extra dbcsr matrix for work
moment	Resulting moments (spin and direction)
imag_opt	Whether to calculate the imaginary part of the moment

History: 10.2025 Created [Marek]

Definition at line 1296 of file rt_propagation_output.F.

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◆ print_ft()

subroutine, public rt_propagation_output::print_ft	(	type(section_vals_type), pointer	rtp_section,
		complex(kind=dp), dimension(:, :, :), pointer	moments,
		real(kind=dp), dimension(:), pointer	times,
		complex(kind=dp), dimension(:, :), pointer	fields,
		type(rtp_control_type), pointer	rtc,
		integer, optional	info_opt,
		type(cell_type), optional, pointer	cell )

Calculate and print the Fourier transforms + polarizabilites from moment trace.

Parameters

rtp_section	The RTP input section (needed to access PRINT configurations)
moments	Moment trace
times	Corresponding times
fields	Corresponding fields
rtc	rt_control_type that includes metadata
info_opt	...
cell	If present, used to change the delta peak representation to be in units of reciprocal lattice

History: 10.2025 Created [Marek]

Definition at line 1341 of file rt_propagation_output.F.

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◆ print_rt_file()

subroutine, public rt_propagation_output::print_rt_file	(	integer, intent(in)	rt_unit,
		character(len=20), dimension(:), intent(in), optional	headers,
		real(kind=dp), dimension(:), intent(in)	xvals,
		complex(kind=dp), dimension(:, :), intent(in)	yvals,
		character(len=21), intent(in), optional	prefix,
		character(len=5), intent(in), optional	prefix_format,
		real(kind=dp), intent(in), optional	xscale_opt,
		integer, optional	comp_opt )

...

Parameters

rt_unit	...
headers	...
xvals	...
yvals	...
prefix	...
prefix_format	...
xscale_opt	...
comp_opt	...

Definition at line 1817 of file rt_propagation_output.F.

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Variable Documentation

◆ rt_file_comp_both

integer, parameter, public rt_propagation_output::rt_file_comp_both = 0

Definition at line 122 of file rt_propagation_output.F.

◆ rt_file_comp_real

integer, parameter, public rt_propagation_output::rt_file_comp_real = 1

Definition at line 122 of file rt_propagation_output.F.

◆ rt_file_comp_imag

integer, parameter, public rt_propagation_output::rt_file_comp_imag = 2

Definition at line 122 of file rt_propagation_output.F.

Functions/Subroutines

Variables

Detailed Description

Function/Subroutine Documentation

◆ rt_prop_output()

◆ rt_convergence()

◆ rt_convergence_density()

◆ report_density_occupation()

◆ print_moments()

◆ calc_local_moment()

◆ print_ft()

◆ print_rt_file()

Variable Documentation

◆ rt_file_comp_both

◆ rt_file_comp_real

◆ rt_file_comp_imag