greenx_interface Module Reference

Interface to the Greenx library. More...

Functions/Subroutines
subroutine, public	greenx_get_minimax_grid (unit_nr, num_integ_points, emin, emax, regularization_minimax, imaginary_time, time_weights_at_zero_frequency, frequency, frequency_weights, cosine_time_to_frequency_weights, cosine_frequency_to_time_weights, sine_time_to_frequency_weights, ierr)
	Get a minimax grid from GreenX when it is available.
subroutine, public	greenx_refine_pade (e_min, e_max, x_eval, number_of_simulation_steps, number_of_pade_points, logger, ft_section, bse_unit, omega_series, ft_full_series)
	Refines Pade approximants using GreenX, skips this step if GreenX is not available.
subroutine, public	greenx_output_polarizability (logger, pol_section, bse_unit, pol_elements, x_eval, polarizability_refined)
	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.
subroutine, public	greenx_refine_ft (fit_e_min, fit_e_max, x_fit, y_fit, x_eval, y_eval, n_pade_opt)
	Refines the FT grid using Padé approximants.

Detailed Description

Interface to the Greenx library.

History

07.2025 Refactored from RPA and BSE modules [Frederick Stein]

Function/Subroutine Documentation

greenx_get_minimax_grid()

subroutine, public greenx_interface::greenx_get_minimax_grid	(	integer, intent(in)	unit_nr,
		integer, intent(in)	num_integ_points,
		real(kind=dp), intent(in)	emin,
		real(kind=dp), intent(in)	emax,
		real(kind=dp), intent(in)	regularization_minimax,
		real(kind=dp), dimension(:), intent(out), allocatable	imaginary_time,
		real(kind=dp), dimension(:), intent(out), allocatable	time_weights_at_zero_frequency,
		real(kind=dp), dimension(:), intent(out), allocatable	frequency,
		real(kind=dp), dimension(:), intent(out), allocatable	frequency_weights,
		real(kind=dp), dimension(:, :), intent(out), allocatable	cosine_time_to_frequency_weights,
		real(kind=dp), dimension(:, :), intent(out), allocatable	cosine_frequency_to_time_weights,
		real(kind=dp), dimension(:, :), intent(out), allocatable	sine_time_to_frequency_weights,
		integer, intent(out)	ierr )

Get a minimax grid from GreenX when it is available.

Parameters

unit_nr	Output unit for diagnostics.
num_integ_points	Number of minimax points.
emin	Lower energy bound.
emax	Upper energy bound.
regularization_minimax	Regularization of the minimax fit.
imaginary_time	Imaginary-time grid points.
time_weights_at_zero_frequency	Imaginary-time weights.
frequency	Frequency grid points.
frequency_weights	Frequency weights.
cosine_time_to_frequency_weights	Cosine time-to-frequency weights.
cosine_frequency_to_time_weights	Cosine frequency-to-time weights.
sine_time_to_frequency_weights	Sine time-to-frequency weights.
ierr	Zero if GreenX supplied a grid, nonzero otherwise.

Definition at line 62 of file greenx_interface.F.

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greenx_refine_pade()

subroutine, public greenx_interface::greenx_refine_pade	(	real(kind=dp), intent(in)	e_min,
		real(kind=dp), intent(in)	e_max,
		complex(kind=dp), dimension(:), pointer	x_eval,
		integer, intent(in)	number_of_simulation_steps,
		integer, intent(in)	number_of_pade_points,
		type(cp_logger_type), pointer	logger,
		type(section_vals_type), pointer	ft_section,
		integer, intent(in)	bse_unit,
		real(kind=dp), dimension(number_of_simulation_steps + 2), intent(inout)	omega_series,
		real(kind=dp), dimension(6, number_of_simulation_steps + 2), intent(inout)	ft_full_series )

Refines Pade approximants using GreenX, skips this step if GreenX is not available.

Parameters

e_min	...
e_max	...
x_eval	...
number_of_simulation_steps	...
number_of_pade_points	...
logger	...
ft_section	...
bse_unit	...
omega_series	...
ft_full_series	...

Definition at line 150 of file greenx_interface.F.

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greenx_output_polarizability()

subroutine, public greenx_interface::greenx_output_polarizability	(	type(cp_logger_type), pointer	logger,
		type(section_vals_type), pointer	pol_section,
		integer, intent(in)	bse_unit,
		integer, dimension(:, :), pointer	pol_elements,
		complex(kind=dp), dimension(:), pointer	x_eval,
		complex(kind=dp), dimension(:, :), intent(in)	polarizability_refined )

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

logger	...
pol_section	...
bse_unit	...
pol_elements	...
x_eval	...
polarizability_refined	...

Definition at line 221 of file greenx_interface.F.

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greenx_refine_ft()

subroutine, public greenx_interface::greenx_refine_ft	(	real(kind=dp)	fit_e_min,
		real(kind=dp)	fit_e_max,
		complex(kind=dp), dimension(:)	x_fit,
		complex(kind=dp), dimension(:)	y_fit,
		complex(kind=dp), dimension(:)	x_eval,
		complex(kind=dp), dimension(:)	y_eval,
		integer, optional	n_pade_opt )

Refines the FT grid using Padé approximants.

Parameters

fit_e_min	...
fit_e_max	...
x_fit	Input x-variables
y_fit	Input y-variables
x_eval	Refined x-variables
y_eval	Refined y-variables
n_pade_opt	...

Definition at line 295 of file greenx_interface.F.

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