Data Types
type	spectrum_t

Functions/Subroutines
subroutine, public	spectrum_init (spectrum, namespace, default_energy_step, default_max_energy)

subroutine, public	spectrum_cross_section_tensor (spectrum, namespace, out_file, in_file)

subroutine	spectrum_cross_section_tensor_write (out_file, sigma, nspin, energy_step, min_energy, energy_steps, kick)

subroutine, public	spectrum_cross_section (spectrum, namespace, in_file, out_file, ref_file)

subroutine	spectrum_read_dipole (namespace, in_file, dipole)

subroutine	spectrum_add_pcm_dipole (namespace, dipole, time_steps, nspin)

subroutine	spectrum_times_pcm_epsilon (spectrum, pcm, dipole, sigma, nspin, istart, iend, kick_time, dt, no_e)

subroutine	spectrum_over_pcm_refraction_index (spectrum, pcm, sigma, nspin, no_e)

subroutine, public	spectrum_dipole_power (spectrum, namespace, in_file, out_file)

subroutine, public	spectrum_dyn_structure_factor (spectrum, namespace, in_file_sin, in_file_cos, out_file)

subroutine, public	spectrum_rotatory_strength (spectrum, namespace, in_file, out_file)

subroutine, public	spectrum_hsfunction_init (dt, is, ie, niter, acc)

subroutine, public	spectrum_hsfunction_end

subroutine, public	spectrum_hsfunction_min (namespace, aa, bb, omega_min, func_min)

subroutine	hsfunction (omega, power)

subroutine	spectrum_hsfunction_ar_init (dt, is, ie, niter, acc, pos, tret)

subroutine	spectrum_hsfunction_ar_end

subroutine, public	spectrum_hs_ar_from_acc (spectrum, namespace, out_file, vec, w0)

subroutine, public	spectrum_hs_ar_from_mult (spectrum, namespace, out_file, vec, w0)

subroutine, public	spectrum_hs_from_mult (spectrum, namespace, out_file, pol, vec, w0)

subroutine, public	spectrum_hs_from_acc (spectrum, namespace, out_file, pol, vec, w0)

subroutine, public	spectrum_hs_from_current (spectrum, namespace, out_file, pol, vec, w0)

subroutine	spectrum_hs (spectrum, namespace, out_file, pol, w0)

subroutine	spectrum_hs_output (spectrum, namespace, out_file, pol, no_e, sp)

subroutine, public	spectrum_mult_info (namespace, iunit, nspin, kick, time_steps, dt, file_units, lmax)

subroutine, public	spectrum_count_time_steps (namespace, iunit, time_steps, dt)

subroutine	spectrum_cross_section_info (namespace, iunit, nspin, kick, energy_steps, dw)

subroutine	spectrum_tdfile_info (namespace, fname, iunit, time_steps, dt)

subroutine, public	spectrum_fix_time_limits (spectrum, time_steps, dt, istart, iend, ntiter)

subroutine, public	spectrum_signal_damp (damp_type, damp_factor, time_start, time_end, t0, time_step, time_function)

subroutine, public	spectrum_fourier_transform (method, transform, noise, time_start, time_end, t0, time_step, time_function, energy_start, energy_end, energy_step, energy_function)
	Computes the sine, cosine, (or "exponential") Fourier transform of the real function given in the time_function batch. More...

subroutine	spectrum_sigma_diagonalize (namespace, sigma, nspin, energy_step, min_energy, energy_steps, kick)

pure integer function, public	spectrum_nenergy_steps (spectrum)

subroutine	spectrum_write_info (spectrum, out_file)

Variables
integer, parameter, public	spectrum_damp_none = 0

integer, parameter, public	spectrum_damp_lorentzian = 1

integer, parameter, public	spectrum_damp_polynomial = 2

integer, parameter, public	spectrum_damp_gaussian = 3

integer, parameter, public	spectrum_damp_sin = 4

integer, parameter, public	spectrum_transform_laplace = 1

integer, parameter, public	spectrum_transform_sin = 2

integer, parameter, public	spectrum_transform_cos = 3

integer, parameter, public	spectrum_absorption = 1

integer, parameter, public	spectrum_energyloss = 2

integer, parameter, public	spectrum_p_power = 3

integer, parameter, public	spectrum_rotatory = 4

integer, parameter, public	spectrum_fourier = 1

integer, parameter, public	spectrum_compressed_sensing = 2

integer	niter_
	Module variables, necessary to compute the function hsfunction, called by the C function loct_1dminimize. More...

real(real64)	time_step_

real(real64)	energy_step_

complex(real64), dimension(:), allocatable	func_

complex(real64), dimension(:,:), allocatable	func_ar_

complex(real64), dimension(:,:), allocatable	pos_

complex(real64), dimension(:), allocatable	tret_

complex(real64), dimension(:), allocatable	funcw_

type(fft_t), save	fft_handler

integer	is_

integer	ie_

integer	default

Function/Subroutine Documentation

◆ spectrum_init()

subroutine, public spectrum_oct_m::spectrum_init	(	type(spectrum_t), intent(inout)	spectrum,
		type(namespace_t), intent(in)	namespace,
		real(real64), intent(in), optional	default_energy_step,
		real(real64), intent(in), optional	default_max_energy
	)

Definition at line 212 of file spectrum.F90.

◆ spectrum_cross_section_tensor()

subroutine, public spectrum_oct_m::spectrum_cross_section_tensor	(	type(spectrum_t), intent(inout)	spectrum,
		type(namespace_t), intent(in)	namespace,
		integer, intent(in)	out_file,
		integer, dimension(:), intent(in)	in_file
	)

Definition at line 429 of file spectrum.F90.

◆ spectrum_cross_section_tensor_write()

subroutine spectrum_oct_m::spectrum_cross_section_tensor_write	(	integer, intent(in)	out_file,
		real(real64), dimension(:, :, :, :), intent(in)	sigma,
		integer, intent(in)	nspin,
		real(real64), intent(in)	energy_step,
		real(real64), intent(in)	min_energy,
		integer, intent(in)	energy_steps,
		type(kick_t), intent(in), optional	kick
	)

private

Parameters

[in]	sigma	(3, 3, energy_steps, nspin) already converted to units
[in]	kick	if present, will write itself and nspin

Definition at line 592 of file spectrum.F90.

◆ spectrum_cross_section()

subroutine, public spectrum_oct_m::spectrum_cross_section	(	type(spectrum_t), intent(inout)	spectrum,
		type(namespace_t), intent(in)	namespace,
		integer, intent(in)	in_file,
		integer, intent(in)	out_file,
		integer, intent(in), optional	ref_file
	)

Definition at line 709 of file spectrum.F90.

◆ spectrum_read_dipole()

subroutine spectrum_oct_m::spectrum_read_dipole	(	type(namespace_t), intent(in)	namespace,
		integer, intent(in)	in_file,
		real(real64), dimension(0:, :, :), intent(out)	dipole
	)

private

Definition at line 910 of file spectrum.F90.

◆ spectrum_add_pcm_dipole()

subroutine spectrum_oct_m::spectrum_add_pcm_dipole	(	type(namespace_t), intent(in)	namespace,
		real(real64), dimension(0:, :, :), intent(inout)	dipole,
		integer, intent(in)	time_steps,
		integer, intent(in)	nspin
	)

private

Definition at line 941 of file spectrum.F90.

◆ spectrum_times_pcm_epsilon()

subroutine spectrum_oct_m::spectrum_times_pcm_epsilon	(	type(spectrum_t), intent(in)	spectrum,
		type(pcm_min_t), intent(in)	pcm,
		real(real64), dimension(:, :, :), intent(in), allocatable	dipole,
		real(real64), dimension(:, :, :), intent(inout), allocatable	sigma,
		integer, intent(in)	nspin,
		integer, intent(in)	istart,
		integer, intent(in)	iend,
		real(real64), intent(in)	kick_time,
		real(real64), intent(in)	dt,
		integer, intent(in)	no_e
	)

private

Definition at line 1060 of file spectrum.F90.

◆ spectrum_over_pcm_refraction_index()

subroutine spectrum_oct_m::spectrum_over_pcm_refraction_index	(	type(spectrum_t), intent(in)	spectrum,
		type(pcm_min_t), intent(in)	pcm,
		real(real64), dimension(:, :, :), intent(inout), allocatable	sigma,
		integer, intent(in)	nspin,
		integer, intent(in)	no_e
	)

private

Definition at line 1124 of file spectrum.F90.

◆ spectrum_dipole_power()

subroutine, public spectrum_oct_m::spectrum_dipole_power	(	type(spectrum_t), intent(inout)	spectrum,
		type(namespace_t), intent(in)	namespace,
		integer, intent(in)	in_file,
		integer, intent(in)	out_file
	)

Definition at line 1153 of file spectrum.F90.

◆ spectrum_dyn_structure_factor()

subroutine, public spectrum_oct_m::spectrum_dyn_structure_factor	(	type(spectrum_t), intent(inout)	spectrum,
		type(namespace_t), intent(in)	namespace,
		integer, intent(in)	in_file_sin,
		integer, intent(in)	in_file_cos,
		integer, intent(in)	out_file
	)

Definition at line 1261 of file spectrum.F90.

◆ spectrum_rotatory_strength()

subroutine, public spectrum_oct_m::spectrum_rotatory_strength	(	type(spectrum_t), intent(inout)	spectrum,
		type(namespace_t), intent(in)	namespace,
		integer, intent(in)	in_file,
		integer, intent(in)	out_file
	)

Definition at line 1414 of file spectrum.F90.

◆ spectrum_hsfunction_init()

subroutine, public spectrum_oct_m::spectrum_hsfunction_init	(	real(real64), intent(in)	dt,
		integer, intent(in)	is,
		integer, intent(in)	ie,
		integer, intent(in)	niter,
		complex(real64), dimension(:), intent(in)	acc
	)

Definition at line 1533 of file spectrum.F90.

◆ spectrum_hsfunction_end()

subroutine, public spectrum_oct_m::spectrum_hsfunction_end

Definition at line 1568 of file spectrum.F90.

◆ spectrum_hsfunction_min()

subroutine, public spectrum_oct_m::spectrum_hsfunction_min	(	type(namespace_t), intent(in)	namespace,
		real(real64), intent(in)	aa,
		real(real64), intent(in)	bb,
		real(real64), intent(out)	omega_min,
		real(real64), intent(out)	func_min
	)

Definition at line 1582 of file spectrum.F90.

◆ hsfunction()

subroutine spectrum_oct_m::hsfunction	(	real(real64), intent(in)	omega,
		real(real64), intent(out)	power
	)

private

Definition at line 1649 of file spectrum.F90.

◆ spectrum_hsfunction_ar_init()

subroutine spectrum_oct_m::spectrum_hsfunction_ar_init	(	real(real64), intent(in)	dt,
		integer, intent(in)	is,
		integer, intent(in)	ie,
		integer, intent(in)	niter,
		complex(real64), dimension(:,:), intent(in)	acc,
		complex(real64), dimension(:,:), intent(in)	pos,
		complex(real64), dimension(:), intent(in)	tret
	)

private

Definition at line 1693 of file spectrum.F90.

◆ spectrum_hsfunction_ar_end()

subroutine spectrum_oct_m::spectrum_hsfunction_ar_end

private

Definition at line 1718 of file spectrum.F90.

◆ spectrum_hs_ar_from_acc()

subroutine, public spectrum_oct_m::spectrum_hs_ar_from_acc	(	type(spectrum_t), intent(inout)	spectrum,
		type(namespace_t), intent(in)	namespace,
		character(len=*), intent(in)	out_file,
		real(real64), dimension(:), intent(in)	vec,
		real(real64), intent(in), optional	w0
	)

Definition at line 1731 of file spectrum.F90.

◆ spectrum_hs_ar_from_mult()

subroutine, public spectrum_oct_m::spectrum_hs_ar_from_mult	(	type(spectrum_t), intent(inout)	spectrum,
		type(namespace_t), intent(in)	namespace,
		character(len=*), intent(in)	out_file,
		real(real64), dimension(:), intent(in)	vec,
		real(real64), intent(in), optional	w0
	)

Definition at line 1838 of file spectrum.F90.

◆ spectrum_hs_from_mult()

subroutine, public spectrum_oct_m::spectrum_hs_from_mult	(	type(spectrum_t), intent(inout)	spectrum,
		type(namespace_t), intent(in)	namespace,
		character(len=*), intent(in)	out_file,
		character, intent(in)	pol,
		real(real64), dimension(:), intent(in)	vec,
		real(real64), intent(in), optional	w0
	)

Definition at line 1931 of file spectrum.F90.

◆ spectrum_hs_from_acc()

subroutine, public spectrum_oct_m::spectrum_hs_from_acc	(	type(spectrum_t), intent(inout)	spectrum,
		type(namespace_t), intent(in)	namespace,
		character(len=*), intent(in)	out_file,
		character, intent(in)	pol,
		real(real64), dimension(:), intent(in)	vec,
		real(real64), intent(in), optional	w0
	)

Definition at line 2050 of file spectrum.F90.

◆ spectrum_hs_from_current()

subroutine, public spectrum_oct_m::spectrum_hs_from_current	(	type(spectrum_t), intent(inout)	spectrum,
		type(namespace_t), intent(in)	namespace,
		character(len=*), intent(in)	out_file,
		character, intent(in)	pol,
		real(real64), dimension(:), intent(in)	vec,
		real(real64), intent(in), optional	w0
	)

Definition at line 2151 of file spectrum.F90.

◆ spectrum_hs()

subroutine spectrum_oct_m::spectrum_hs	(	type(spectrum_t), intent(inout)	spectrum,
		type(namespace_t), intent(in)	namespace,
		character(len=*), intent(in)	out_file,
		character, intent(in)	pol,
		real(real64), intent(in), optional	w0
	)

private

Definition at line 2250 of file spectrum.F90.

◆ spectrum_hs_output()

subroutine spectrum_oct_m::spectrum_hs_output	(	type(spectrum_t), intent(inout)	spectrum,
		type(namespace_t), intent(in)	namespace,
		character(len=*), intent(in)	out_file,
		character, intent(in)	pol,
		integer, intent(in)	no_e,
		real(real64), dimension(:), intent(in)	sp
	)

private

Definition at line 2306 of file spectrum.F90.

◆ spectrum_mult_info()

subroutine, public spectrum_oct_m::spectrum_mult_info	(	type(namespace_t), intent(in)	namespace,
		integer, intent(in)	iunit,
		integer, intent(out)	nspin,
		type(kick_t), intent(out)	kick,
		integer, intent(out)	time_steps,
		real(real64), intent(out)	dt,
		type(unit_system_t), intent(out)	file_units,
		integer, intent(out), optional	lmax
	)

Definition at line 2341 of file spectrum.F90.

◆ spectrum_count_time_steps()

subroutine, public spectrum_oct_m::spectrum_count_time_steps	(	type(namespace_t), intent(in)	namespace,
		integer, intent(in)	iunit,
		integer, intent(out)	time_steps,
		real(real64), intent(out)	dt
	)

Definition at line 2385 of file spectrum.F90.

◆ spectrum_cross_section_info()

subroutine spectrum_oct_m::spectrum_cross_section_info	(	type(namespace_t), intent(in)	namespace,
		integer, intent(in)	iunit,
		integer, intent(out)	nspin,
		type(kick_t), intent(out)	kick,
		integer, intent(out)	energy_steps,
		real(real64), intent(out)	dw
	)

private

Parameters

[out] dw energy step

Definition at line 2421 of file spectrum.F90.

◆ spectrum_tdfile_info()

subroutine spectrum_oct_m::spectrum_tdfile_info	(	type(namespace_t), intent(in)	namespace,
		character(len=*), intent(in)	fname,
		integer, intent(out)	iunit,
		integer, intent(out)	time_steps,
		real(real64), intent(out)	dt
	)

private

Definition at line 2459 of file spectrum.F90.

◆ spectrum_fix_time_limits()

subroutine, public spectrum_oct_m::spectrum_fix_time_limits	(	type(spectrum_t), intent(inout)	spectrum,
		integer, intent(in)	time_steps,
		real(real64), intent(in)	dt,
		integer, intent(out)	istart,
		integer, intent(out)	iend,
		integer, intent(out)	ntiter
	)

Definition at line 2507 of file spectrum.F90.

◆ spectrum_signal_damp()

subroutine, public spectrum_oct_m::spectrum_signal_damp	(	integer, intent(in)	damp_type,
		real(real64), intent(in)	damp_factor,
		integer, intent(in)	time_start,
		integer, intent(in)	time_end,
		real(real64), intent(in)	t0,
		real(real64), intent(in)	time_step,
		type(batch_t), intent(inout)	time_function
	)

Definition at line 2551 of file spectrum.F90.

◆ spectrum_fourier_transform()

subroutine, public spectrum_oct_m::spectrum_fourier_transform	(	integer, intent(in)	method,
		integer, intent(in)	transform,
		real(real64), intent(in)	noise,
		integer, intent(in)	time_start,
		integer, intent(in)	time_end,
		real(real64), intent(in)	t0,
		real(real64), intent(in)	time_step,
		type(batch_t), intent(in)	time_function,
		real(real64), intent(in)	energy_start,
		real(real64), intent(in)	energy_end,
		real(real64), intent(in)	energy_step,
		type(batch_t), intent(inout)	energy_function
	)

Computes the sine, cosine, (or "exponential") Fourier transform of the real function given in the time_function batch.

The initial and final integration times are given by time_start and time_end, whereas the initial and final computed energies are given by energy_start and energy_end. The result is placed in the energy_function batch. The cosine Fourier function is computed by multiplying the real function by \( \cos(w*(t-t0)) \), the sine Fourier transform is computed by multiplying the real function by \( \sin(w*(t-t0)) \), and the "exponential" transform is computed by multiplying the real function by \( e(-I*w*t0)*e(-w*t) \).

Definition at line 2636 of file spectrum.F90.

◆ spectrum_sigma_diagonalize()

subroutine spectrum_oct_m::spectrum_sigma_diagonalize	(	type(namespace_t), intent(in)	namespace,
		real(real64), dimension(:, :, :, :), intent(in)	sigma,
		integer, intent(in)	nspin,
		real(real64), intent(in)	energy_step,
		real(real64), intent(in)	min_energy,
		integer, intent(in)	energy_steps,
		type(kick_t), intent(in), optional	kick
	)

private

Parameters

[in]	sigma	(3, 3, energy_steps, nspin) already converted to units
[in]	kick	if present, will write itself and nspin

Definition at line 2756 of file spectrum.F90.

◆ spectrum_nenergy_steps()

pure integer function, public spectrum_oct_m::spectrum_nenergy_steps ( type(spectrum_t), intent(in) spectrum )

Definition at line 2946 of file spectrum.F90.

◆ spectrum_write_info()

subroutine spectrum_oct_m::spectrum_write_info	(	type(spectrum_t), intent(in)	spectrum,
		integer, intent(in)	out_file
	)

private

Definition at line 2952 of file spectrum.F90.

Variable Documentation

◆ spectrum_damp_none

integer, parameter, public spectrum_oct_m::spectrum_damp_none = 0

Definition at line 164 of file spectrum.F90.

◆ spectrum_damp_lorentzian

integer, parameter, public spectrum_oct_m::spectrum_damp_lorentzian = 1

Definition at line 164 of file spectrum.F90.

◆ spectrum_damp_polynomial

integer, parameter, public spectrum_oct_m::spectrum_damp_polynomial = 2

Definition at line 164 of file spectrum.F90.

◆ spectrum_damp_gaussian

integer, parameter, public spectrum_oct_m::spectrum_damp_gaussian = 3

Definition at line 164 of file spectrum.F90.

◆ spectrum_damp_sin

integer, parameter, public spectrum_oct_m::spectrum_damp_sin = 4

Definition at line 164 of file spectrum.F90.

◆ spectrum_transform_laplace

integer, parameter, public spectrum_oct_m::spectrum_transform_laplace = 1

Definition at line 171 of file spectrum.F90.

◆ spectrum_transform_sin

integer, parameter, public spectrum_oct_m::spectrum_transform_sin = 2

Definition at line 171 of file spectrum.F90.

◆ spectrum_transform_cos

integer, parameter, public spectrum_oct_m::spectrum_transform_cos = 3

Definition at line 171 of file spectrum.F90.

◆ spectrum_absorption

integer, parameter, public spectrum_oct_m::spectrum_absorption = 1

Definition at line 176 of file spectrum.F90.

◆ spectrum_energyloss

integer, parameter, public spectrum_oct_m::spectrum_energyloss = 2

Definition at line 176 of file spectrum.F90.

◆ spectrum_p_power

integer, parameter, public spectrum_oct_m::spectrum_p_power = 3

Definition at line 176 of file spectrum.F90.

◆ spectrum_rotatory

integer, parameter, public spectrum_oct_m::spectrum_rotatory = 4

Definition at line 176 of file spectrum.F90.

◆ spectrum_fourier

integer, parameter, public spectrum_oct_m::spectrum_fourier = 1

Definition at line 182 of file spectrum.F90.

◆ spectrum_compressed_sensing

integer, parameter, public spectrum_oct_m::spectrum_compressed_sensing = 2

Definition at line 182 of file spectrum.F90.

◆ niter_

integer spectrum_oct_m::niter_

private

Module variables, necessary to compute the function hsfunction, called by the C function loct_1dminimize.

Definition at line 203 of file spectrum.F90.

◆ time_step_

real(real64) spectrum_oct_m::time_step_

private

Definition at line 204 of file spectrum.F90.

◆ energy_step_

real(real64) spectrum_oct_m::energy_step_

private

Definition at line 204 of file spectrum.F90.

◆ func_

complex(real64), dimension(:), allocatable spectrum_oct_m::func_

private

Definition at line 205 of file spectrum.F90.

◆ func_ar_

complex(real64), dimension(:,:), allocatable spectrum_oct_m::func_ar_

private

Definition at line 205 of file spectrum.F90.

◆ pos_

complex(real64), dimension(:,:), allocatable spectrum_oct_m::pos_

private

Definition at line 205 of file spectrum.F90.

◆ tret_

complex(real64), dimension(:), allocatable spectrum_oct_m::tret_

private

Definition at line 205 of file spectrum.F90.

◆ funcw_

complex(real64), dimension(:), allocatable spectrum_oct_m::funcw_

private

Definition at line 205 of file spectrum.F90.

◆ fft_handler

type(fft_t), save spectrum_oct_m::fft_handler

private

Definition at line 206 of file spectrum.F90.

◆ is_

integer spectrum_oct_m::is_

private

Definition at line 207 of file spectrum.F90.

◆ ie_

integer spectrum_oct_m::ie_

private

Definition at line 207 of file spectrum.F90.

◆ default

integer spectrum_oct_m::default

private

Definition at line 207 of file spectrum.F90.

Data Types

Functions/Subroutines

Variables

Function/Subroutine Documentation

◆ spectrum_init()

◆ spectrum_cross_section_tensor()

◆ spectrum_cross_section_tensor_write()

◆ spectrum_cross_section()

◆ spectrum_read_dipole()

◆ spectrum_add_pcm_dipole()

◆ spectrum_times_pcm_epsilon()

◆ spectrum_over_pcm_refraction_index()

◆ spectrum_dipole_power()

◆ spectrum_dyn_structure_factor()

◆ spectrum_rotatory_strength()

◆ spectrum_hsfunction_init()

◆ spectrum_hsfunction_end()

◆ spectrum_hsfunction_min()

◆ hsfunction()

◆ spectrum_hsfunction_ar_init()

◆ spectrum_hsfunction_ar_end()

◆ spectrum_hs_ar_from_acc()

◆ spectrum_hs_ar_from_mult()

◆ spectrum_hs_from_mult()

◆ spectrum_hs_from_acc()

◆ spectrum_hs_from_current()

◆ spectrum_hs()

◆ spectrum_hs_output()

◆ spectrum_mult_info()

◆ spectrum_count_time_steps()

◆ spectrum_cross_section_info()

◆ spectrum_tdfile_info()

◆ spectrum_fix_time_limits()

◆ spectrum_signal_damp()

◆ spectrum_fourier_transform()

◆ spectrum_sigma_diagonalize()

◆ spectrum_nenergy_steps()

◆ spectrum_write_info()

Variable Documentation

◆ spectrum_damp_none

◆ spectrum_damp_lorentzian

◆ spectrum_damp_polynomial

◆ spectrum_damp_gaussian

◆ spectrum_damp_sin

◆ spectrum_transform_laplace

◆ spectrum_transform_sin

◆ spectrum_transform_cos

◆ spectrum_absorption

◆ spectrum_energyloss

◆ spectrum_p_power

◆ spectrum_rotatory

◆ spectrum_fourier

◆ spectrum_compressed_sensing

◆ niter_

◆ time_step_

◆ energy_step_

◆ func_

◆ func_ar_

◆ pos_

◆ tret_

◆ funcw_

◆ fft_handler

◆ is_

◆ ie_

◆ default