Input/output from the propagation via RT-BSE method. More...

Functions/Subroutines
subroutine, public	print_rtbse_header_info (rtbse_env)
	Writes the header and basic info to the standard output.

subroutine, public	print_etrs_info (rtbse_env, step, metric)
	Writes the update after single etrs iteration - only for log level > medium.

subroutine, public	print_etrs_info_header (rtbse_env)
	Writes the header for the etrs iteration updates - only for log level > medium.

subroutine, public	print_timestep_info (rtbse_env, step, convergence, electron_num_re, etrs_num)
	Writes the header for the etrs iteration updates - only for log level > medium.

subroutine, public	output_mos_contravariant (rtbse_env, rho, print_key_section)
	Outputs the matrix in MO basis for matrix coefficients corresponding to contravariant operator, i.e. density matrix.

subroutine, public	output_mos_covariant (rtbse_env, ham, print_key_section)
	Outputs the matrix in MO basis for matrix components corresponding to covariant representation, i.e. the Hamiltonian matrix.

subroutine, public	output_field (rtbse_env)
	Prints the current field components into a file provided by input.

subroutine, public	read_field (rtbse_env)
	Reads the field from the files provided by input - useful for the continuation run.

subroutine, public	output_moments (rtbse_env, rho)
	Outputs the expectation value of moments from a given density matrix.

subroutine, public	output_restart (rtbse_env, rho, time_index)
	Outputs the restart info (last finished iteration step) + restard density matrix.

subroutine, public	read_restart (rtbse_env)
	Reads the density matrix from restart files and updates the starting time.

subroutine, public	read_moments (rtbse_env)
	Reads the moments and time traces from the save files.

subroutine, public	output_moments_ft (rtbse_env)
	Outputs the Fourier transform of moments stored in the environment memory to the configured file.

subroutine, public	output_polarizability (rtbse_env)
	Outputs the isotropic polarizability tensor element alpha _ ij = mu_i(omega)/E_j(omega), where i and j are provided by the configuration. The tensor element is energy dependent and has real and imaginary parts.

Detailed Description

Input/output from the propagation via RT-BSE method.

Author: Stepan Marek (08.24)

Function/Subroutine Documentation

◆ print_rtbse_header_info()

subroutine, public rt_bse_io::print_rtbse_header_info ( type(rtbse_env_type) rtbse_env )

Writes the header and basic info to the standard output.

Parameters

rtbse_env Entry point - rtbse environment

Definition at line 86 of file rt_bse_io.F.

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◆ print_etrs_info()

subroutine, public rt_bse_io::print_etrs_info	(	type(rtbse_env_type)	rtbse_env,
		integer	step,
		real(kind=dp)	metric
	)

Writes the update after single etrs iteration - only for log level > medium.

Parameters

rtbse_env Entry point - rtbse environment

Definition at line 130 of file rt_bse_io.F.

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◆ print_etrs_info_header()

subroutine, public rt_bse_io::print_etrs_info_header ( type(rtbse_env_type) rtbse_env )

Writes the header for the etrs iteration updates - only for log level > medium.

Parameters

rtbse_env Entry point - rtbse environment

Definition at line 147 of file rt_bse_io.F.

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◆ print_timestep_info()

subroutine, public rt_bse_io::print_timestep_info	(	type(rtbse_env_type)	rtbse_env,
		integer	step,
		real(kind=dp)	convergence,
		real(kind=dp)	electron_num_re,
		integer	etrs_num
	)

Writes the header for the etrs iteration updates - only for log level > medium.

Parameters

rtbse_env Entry point - rtbse environment

Definition at line 162 of file rt_bse_io.F.

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◆ output_mos_contravariant()

subroutine, public rt_bse_io::output_mos_contravariant	(	type(rtbse_env_type)	rtbse_env,
		type(cp_cfm_type), dimension(:), pointer	rho,
		type(section_vals_type), pointer	print_key_section
	)

Outputs the matrix in MO basis for matrix coefficients corresponding to contravariant operator, i.e. density matrix.

Parameters

rtbse_env	Entry point - gwbse environment
rho	Density matrix in AO basis
rtp_section	RTP input section

Definition at line 188 of file rt_bse_io.F.

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◆ output_mos_covariant()

subroutine, public rt_bse_io::output_mos_covariant	(	type(rtbse_env_type)	rtbse_env,
		type(cp_cfm_type), dimension(:), pointer	ham,
		type(section_vals_type), pointer	print_key_section
	)

Outputs the matrix in MO basis for matrix components corresponding to covariant representation, i.e. the Hamiltonian matrix.

Parameters

rtbse_env	Entry point - gwbse environment
cohsex	cohsex matrix in AO basis, covariant representation
rtp_section	RTP input section

Definition at line 238 of file rt_bse_io.F.

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◆ output_field()

subroutine, public rt_bse_io::output_field ( type(rtbse_env_type) rtbse_env )

Prints the current field components into a file provided by input.

Parameters

rtbse_env	Entry point - gwbse environment
rtp_section	RTP input section

Definition at line 276 of file rt_bse_io.F.

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◆ read_field()

subroutine, public rt_bse_io::read_field ( type(rtbse_env_type) rtbse_env )

Reads the field from the files provided by input - useful for the continuation run.

Parameters

rtbse_env	Entry point - gwbse environment
rtp_section	RTP input section

Definition at line 306 of file rt_bse_io.F.

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◆ output_moments()

subroutine, public rt_bse_io::output_moments	(	type(rtbse_env_type)	rtbse_env,
		type(cp_cfm_type), dimension(:), pointer	rho
	)

Outputs the expectation value of moments from a given density matrix.

Note: Moments matrix is provided by the rtbse_env, uses rho_workspace(1:3)

Parameters

rtbse_env	Entry point - gwbse environment
rho	Density matrix in AO basis
rtp_section	RTP section of the input parameters, where moments destination may be present

Definition at line 340 of file rt_bse_io.F.

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◆ output_restart()

subroutine, public rt_bse_io::output_restart	(	type(rtbse_env_type), pointer	rtbse_env,
		type(cp_cfm_type), dimension(:), pointer	rho,
		integer	time_index
	)

Outputs the restart info (last finished iteration step) + restard density matrix.

Parameters

restart_section	Print key section for the restart files
rho	Density matrix in AO basis
time_index	Time index to be written into the info file

Definition at line 418 of file rt_bse_io.F.

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◆ read_restart()

subroutine, public rt_bse_io::read_restart ( type(rtbse_env_type), pointer rtbse_env )

Reads the density matrix from restart files and updates the starting time.

Parameters

restart_section	Print key section for the restart files
rho	Density matrix in AO basis
time_index	Time index to be written into the info file

Definition at line 462 of file rt_bse_io.F.

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◆ read_moments()

subroutine, public rt_bse_io::read_moments ( type(rtbse_env_type), pointer rtbse_env )

Reads the moments and time traces from the save files.

Parameters

rtbse_env GW-BSE environment (assumes consistent setup, i.e. a continuation run). Otherwise, the traces are set at zero

Definition at line 518 of file rt_bse_io.F.

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◆ output_moments_ft()

subroutine, public rt_bse_io::output_moments_ft ( type(rtbse_env_type), pointer rtbse_env )

Outputs the Fourier transform of moments stored in the environment memory to the configured file.

Parameters

rtbse_env GW-BSE environment

Definition at line 571 of file rt_bse_io.F.

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◆ output_polarizability()

subroutine, public rt_bse_io::output_polarizability ( type(rtbse_env_type), pointer rtbse_env )

Outputs the isotropic polarizability tensor element alpha _ ij = mu_i(omega)/E_j(omega), where i and j are provided by the configuration. The tensor element is energy dependent and has real and imaginary parts.

Parameters

rtbse_env GW-BSE environment

Definition at line 634 of file rt_bse_io.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ print_rtbse_header_info()

◆ print_etrs_info()

◆ print_etrs_info_header()

◆ print_timestep_info()

◆ output_mos_contravariant()

◆ output_mos_covariant()

◆ output_field()

◆ read_field()

◆ output_moments()

◆ output_restart()

◆ read_restart()

◆ read_moments()

◆ output_moments_ft()

◆ output_polarizability()