bse_print Module Reference

Routines for printing information in context of the BSE calculation. More...

Functions/Subroutines
subroutine, public	print_bse_start_flag (bse_tda, bse_abba, unit_nr)
	...
subroutine, public	print_output_header (homo, virtual, homo_irred, flag_tda, multiplet, alpha, mp2_env, unit_nr)
	...
subroutine, public	print_excitation_energies (exc_ens, homo, virtual, flag_tda, multiplet, info_approximation, mp2_env, unit_nr)
	...
subroutine, public	print_transition_amplitudes (fm_eigvec_x, homo, virtual, homo_irred, info_approximation, mp2_env, unit_nr, fm_eigvec_y)
	...
subroutine, public	print_optical_properties (exc_ens, oscill_str, trans_mom_bse, polarizability_residues, homo, virtual, homo_irred, flag_tda, info_approximation, mp2_env, unit_nr)
	...
subroutine, public	print_exciton_descriptors (exc_descr, ref_point_multipole, unit_nr, num_print_exc_descr, print_checkvalue, print_directional_exc_descr, prefix_output, qs_env)
	Prints exciton descriptors, cf. Mewes et al., JCTC 14, 710-725 (2018)
subroutine, public	fm_write_thresh (fm, thresh, header, unit_nr, abs_vals)
	Debug function to write elements of a full matrix to file, if they are larger than a given threshold.

Detailed Description

Routines for printing information in context of the BSE calculation.

History

10.2024 created [Maximilian Graml]

Function/Subroutine Documentation

print_bse_start_flag()

subroutine, public bse_print::print_bse_start_flag	(	logical, intent(in)	bse_tda,
		logical, intent(in)	bse_abba,
		integer, intent(in)	unit_nr
	)

...

Parameters

bse_tda	...
bse_abba	...
unit_nr	...

Definition at line 52 of file bse_print.F.

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print_output_header()

subroutine, public bse_print::print_output_header	(	integer, intent(in)	homo,
		integer, intent(in)	virtual,
		integer, intent(in)	homo_irred,
		logical, intent(in)	flag_tda,
		character(len=10), intent(in)	multiplet,
		real(kind=dp), intent(in)	alpha,
		type(mp2_type), intent(inout)	mp2_env,
		integer, intent(in)	unit_nr
	)

...

Parameters

homo	...
virtual	...
homo_irred	...
flag_TDA	...
multiplet	...
alpha	...
mp2_env	...
unit_nr	...

Definition at line 96 of file bse_print.F.

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print_excitation_energies()

subroutine, public bse_print::print_excitation_energies	(	real(kind=dp), dimension(:), allocatable	exc_ens,
		integer, intent(in)	homo,
		integer, intent(in)	virtual,
		logical, intent(in)	flag_tda,
		character(len=10), intent(in)	multiplet,
		character(len=10), intent(in)	info_approximation,
		type(mp2_type), intent(inout)	mp2_env,
		integer, intent(in)	unit_nr
	)

...

Parameters

Exc_ens	...
homo	...
virtual	...
flag_TDA	...
multiplet	...
info_approximation	...
mp2_env	...
unit_nr	...

Definition at line 213 of file bse_print.F.

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print_transition_amplitudes()

subroutine, public bse_print::print_transition_amplitudes	(	type(cp_fm_type), intent(in)	fm_eigvec_x,
		integer, intent(in)	homo,
		integer, intent(in)	virtual,
		integer, intent(in)	homo_irred,
		character(len=10), intent(in)	info_approximation,
		type(mp2_type), intent(inout)	mp2_env,
		integer, intent(in)	unit_nr,
		type(cp_fm_type), intent(in), optional	fm_eigvec_y
	)

...

Parameters

fm_eigvec_X	...
homo	...
virtual	...
homo_irred	...
info_approximation	...
mp2_env	...
unit_nr	...
fm_eigvec_Y	...

Definition at line 262 of file bse_print.F.

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print_optical_properties()

subroutine, public bse_print::print_optical_properties	(	real(kind=dp), dimension(:), allocatable	exc_ens,
		real(kind=dp), dimension(:), allocatable	oscill_str,
		real(kind=dp), dimension(:, :, :), allocatable	trans_mom_bse,
		real(kind=dp), dimension(:, :, :), allocatable	polarizability_residues,
		integer, intent(in)	homo,
		integer, intent(in)	virtual,
		integer, intent(in)	homo_irred,
		logical, intent(in)	flag_tda,
		character(len=10), intent(in)	info_approximation,
		type(mp2_type), intent(inout)	mp2_env,
		integer, intent(in)	unit_nr
	)

...

Parameters

Exc_ens	...
oscill_str	...
trans_mom_bse	...
polarizability_residues	...
homo	...
virtual	...
homo_irred	...
flag_TDA	...
info_approximation	...
mp2_env	...
unit_nr	...

Definition at line 336 of file bse_print.F.

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print_exciton_descriptors()

subroutine, public bse_print::print_exciton_descriptors	(	type(exciton_descr_type), dimension(:), allocatable	exc_descr,
		real(kind=dp), dimension(:), intent(in), allocatable	ref_point_multipole,
		integer, intent(in)	unit_nr,
		integer, intent(in)	num_print_exc_descr,
		logical, intent(in)	print_checkvalue,
		logical, intent(in)	print_directional_exc_descr,
		character(len=4), intent(in)	prefix_output,
		type(qs_environment_type), pointer	qs_env
	)

Prints exciton descriptors, cf. Mewes et al., JCTC 14, 710-725 (2018)

Parameters

exc_descr	Exciton descriptors with size of num_print_exc_descr
ref_point_multipole	Reference point for computation of multipole moments, e.g. center of mass
unit_nr	...
num_print_exc_descr	Number of excitation levels for which descriptors are printed
print_checkvalue	Flag, which determines if values for regtests should be printed
print_directional_exc_descr	Flag, which activates printing of directional descriptors
prefix_output	String, which is put in front of prints, i.e. "BSE|" or "" for TDDFPT
qs_env	...

Definition at line 504 of file bse_print.F.

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fm_write_thresh()

subroutine, public bse_print::fm_write_thresh	(	type(cp_fm_type), intent(in)	fm,
		real(kind=dp), intent(in)	thresh,
		character(len=*), intent(in)	header,
		integer, intent(in)	unit_nr,
		logical, optional	abs_vals
	)

Debug function to write elements of a full matrix to file, if they are larger than a given threshold.

Parameters

fm	...
thresh	...
header	...
unit_nr	...
abs_vals	...

Definition at line 759 of file bse_print.F.

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