Utilities for broadened DOS and PDOS output. More...

Functions/Subroutines
real(kind=dp) function, public	dos_energy_scale (energy_unit)
	Return the conversion factor from internal energy units to the selected DOS energy unit.

real(kind=dp) function, public	dos_density_scale (energy_unit)
	Return the DOS-density conversion factor for the selected energy unit.

character(len=16) function, public	dos_energy_label (energy_unit)
	Return the energy-column label for DOS-like output.

character(len=16) function, public	dos_energy_zero_label (energy_zero)
	Return the label for the selected DOS energy zero.

integer function, public	dos_resolve_energy_zero (energy_zero, smearing_enabled, fractional_occupation)
	Resolve AUTO energy-zero selection for DOS-like output.

subroutine, public	get_dos_pdos_flags (dos_section, do_dos_output, do_projected_dos, do_pdos, do_pdos_raw)
	Resolve projected-DOS requests from a DOS print section.

subroutine, public	add_broadened_peak (dos, occ_dos, emin, de, eig, occ, weight, broaden_type, broaden_width, voigt_mixing)
	Add a broadened spectral line to a DOS curve.

subroutine, public	add_broadened_value (curve, emin, de, eig, weight, broaden_type, broaden_width, voigt_mixing)
	Add a broadened spectral line with a scalar weight to a curve.

pure real(kind=dp) function, public	broadening_cutoff (broaden_type, broaden_width)
	Broadening cutoff used for numerical accumulation.

pure real(kind=dp) function, public	broadening_function (delta_e, broaden_type, broaden_width, voigt_mixing)
	Normalized broadening function. BROADEN_WIDTH is FWHM.

subroutine, public	write_broadening_info (iw, broaden_type, broaden_width, voigt_mixing)
	Write broadening metadata.

Variables
integer, parameter, public	broadening_gaussian = 1

integer, parameter, public	broadening_lorentzian = 2

integer, parameter, public	broadening_pseudo_voigt = 3

integer, parameter, public	dos_energy_unit_hartree = 1

integer, parameter, public	dos_energy_unit_ev = 2

integer, parameter, public	dos_energy_zero_auto = 1

integer, parameter, public	dos_energy_zero_absolute = 2

integer, parameter, public	dos_energy_zero_fermi = 3

integer, parameter, public	dos_energy_zero_hoco = 4

Detailed Description

Utilities for broadened DOS and PDOS output.

Function/Subroutine Documentation

◆ dos_energy_scale()

real(kind=dp) function, public qs_dos_utils::dos_energy_scale ( integer, intent(in) energy_unit )

Return the conversion factor from internal energy units to the selected DOS energy unit.

Parameters

energy_unit ...

Returns: ...

Definition at line 48 of file qs_dos_utils.F.

Here is the call graph for this function:

Here is the caller graph for this function:

◆ dos_density_scale()

real(kind=dp) function, public qs_dos_utils::dos_density_scale ( integer, intent(in) energy_unit )

Return the DOS-density conversion factor for the selected energy unit.

Parameters

energy_unit ...

Returns: ...

Definition at line 67 of file qs_dos_utils.F.

Here is the call graph for this function:

Here is the caller graph for this function:

◆ dos_energy_label()

character(len=16) function, public qs_dos_utils::dos_energy_label ( integer, intent(in) energy_unit )

Return the energy-column label for DOS-like output.

Parameters

energy_unit ...

Returns: ...

Definition at line 81 of file qs_dos_utils.F.

Here is the caller graph for this function:

◆ dos_energy_zero_label()

character(len=16) function, public qs_dos_utils::dos_energy_zero_label ( integer, intent(in) energy_zero )

Return the label for the selected DOS energy zero.

Parameters

energy_zero ...

Returns: ...

Definition at line 100 of file qs_dos_utils.F.

Here is the caller graph for this function:

◆ dos_resolve_energy_zero()

integer function, public qs_dos_utils::dos_resolve_energy_zero	(	integer, intent(in)	energy_zero,
		logical, intent(in)	smearing_enabled,
		logical, intent(in)	fractional_occupation
	)

Resolve AUTO energy-zero selection for DOS-like output.

Parameters

energy_zero	...
smearing_enabled	...
fractional_occupation	...

Returns: ...

Definition at line 125 of file qs_dos_utils.F.

Here is the caller graph for this function:

◆ get_dos_pdos_flags()

subroutine, public qs_dos_utils::get_dos_pdos_flags	(	type(section_vals_type), pointer	dos_section,
		logical, intent(in)	do_dos_output,
		logical, intent(out)	do_projected_dos,
		logical, intent(out)	do_pdos,
		logical, intent(out)	do_pdos_raw
	)

Resolve projected-DOS requests from a DOS print section.

Parameters

dos_section	DOS print section
do_dos_output	whether the DOS print key is active
do_projected_dos	whether any projected DOS output is requested
do_pdos	whether kind-resolved PDOS output is requested
do_pdos_raw	whether raw kind-resolved PDOS output is requested

Definition at line 151 of file qs_dos_utils.F.

Here is the call graph for this function:

Here is the caller graph for this function:

◆ add_broadened_peak()

subroutine, public qs_dos_utils::add_broadened_peak	(	real(kind=dp), dimension(:), intent(inout)	dos,
		real(kind=dp), dimension(:), intent(inout)	occ_dos,
		real(kind=dp), intent(in)	emin,
		real(kind=dp), intent(in)	de,
		real(kind=dp), intent(in)	eig,
		real(kind=dp), intent(in)	occ,
		real(kind=dp), intent(in)	weight,
		integer, intent(in)	broaden_type,
		real(kind=dp), intent(in)	broaden_width,
		real(kind=dp), intent(in)	voigt_mixing
	)

Add a broadened spectral line to a DOS curve.

Parameters

dos	...
occ_dos	...
emin	...
de	...
eig	...
occ	...
weight	...
broaden_type	...
broaden_width	...
voigt_mixing	...

Definition at line 196 of file qs_dos_utils.F.

Here is the call graph for this function:

Here is the caller graph for this function:

◆ add_broadened_value()

subroutine, public qs_dos_utils::add_broadened_value	(	real(kind=dp), dimension(:), intent(inout)	curve,
		real(kind=dp), intent(in)	emin,
		real(kind=dp), intent(in)	de,
		real(kind=dp), intent(in)	eig,
		real(kind=dp), intent(in)	weight,
		integer, intent(in)	broaden_type,
		real(kind=dp), intent(in)	broaden_width,
		real(kind=dp), intent(in)	voigt_mixing
	)

Add a broadened spectral line with a scalar weight to a curve.

Parameters

curve	...
emin	...
de	...
eig	...
weight	...
broaden_type	...
broaden_width	...
voigt_mixing	...

Definition at line 230 of file qs_dos_utils.F.

Here is the call graph for this function:

Here is the caller graph for this function:

◆ broadening_cutoff()

pure real(kind=dp) function, public qs_dos_utils::broadening_cutoff	(	integer, intent(in)	broaden_type,
		real(kind=dp), intent(in)	broaden_width
	)

Broadening cutoff used for numerical accumulation.

Parameters

broaden_type	...
broaden_width	...

Returns: ...

Definition at line 258 of file qs_dos_utils.F.

Here is the caller graph for this function:

◆ broadening_function()

pure real(kind=dp) function, public qs_dos_utils::broadening_function	(	real(kind=dp), intent(in)	delta_e,
		integer, intent(in)	broaden_type,
		real(kind=dp), intent(in)	broaden_width,
		real(kind=dp), intent(in)	voigt_mixing
	)

Normalized broadening function. BROADEN_WIDTH is FWHM.

Parameters

delta_e	...
broaden_type	...
broaden_width	...
voigt_mixing	...

Returns: ...

Definition at line 280 of file qs_dos_utils.F.

Here is the caller graph for this function:

◆ write_broadening_info()

subroutine, public qs_dos_utils::write_broadening_info	(	integer, intent(in)	iw,
		integer, intent(in)	broaden_type,
		real(kind=dp), intent(in)	broaden_width,
		real(kind=dp), intent(in)	voigt_mixing
	)

Write broadening metadata.

Parameters

iw	...
broaden_type	...
broaden_width	...
voigt_mixing	...

Definition at line 319 of file qs_dos_utils.F.

Here is the call graph for this function:

Here is the caller graph for this function:

Variable Documentation

◆ broadening_gaussian

integer, parameter, public qs_dos_utils::broadening_gaussian = 1

Definition at line 27 of file qs_dos_utils.F.

◆ broadening_lorentzian

integer, parameter, public qs_dos_utils::broadening_lorentzian = 2

Definition at line 27 of file qs_dos_utils.F.

◆ broadening_pseudo_voigt

integer, parameter, public qs_dos_utils::broadening_pseudo_voigt = 3

Definition at line 27 of file qs_dos_utils.F.

◆ dos_energy_unit_hartree

integer, parameter, public qs_dos_utils::dos_energy_unit_hartree = 1

Definition at line 30 of file qs_dos_utils.F.

◆ dos_energy_unit_ev

integer, parameter, public qs_dos_utils::dos_energy_unit_ev = 2

Definition at line 30 of file qs_dos_utils.F.

◆ dos_energy_zero_auto

integer, parameter, public qs_dos_utils::dos_energy_zero_auto = 1

Definition at line 32 of file qs_dos_utils.F.

◆ dos_energy_zero_absolute

integer, parameter, public qs_dos_utils::dos_energy_zero_absolute = 2

Definition at line 32 of file qs_dos_utils.F.

◆ dos_energy_zero_fermi

integer, parameter, public qs_dos_utils::dos_energy_zero_fermi = 3

Definition at line 32 of file qs_dos_utils.F.

◆ dos_energy_zero_hoco

integer, parameter, public qs_dos_utils::dos_energy_zero_hoco = 4

Definition at line 32 of file qs_dos_utils.F.

Functions/Subroutines

Variables

Detailed Description

Function/Subroutine Documentation

◆ dos_energy_scale()

◆ dos_density_scale()

◆ dos_energy_label()

◆ dos_energy_zero_label()

◆ dos_resolve_energy_zero()

◆ get_dos_pdos_flags()

◆ add_broadened_peak()

◆ add_broadened_value()

◆ broadening_cutoff()

◆ broadening_function()

◆ write_broadening_info()

Variable Documentation

◆ broadening_gaussian

◆ broadening_lorentzian

◆ broadening_pseudo_voigt

◆ dos_energy_unit_hartree

◆ dos_energy_unit_ev

◆ dos_energy_zero_auto

◆ dos_energy_zero_absolute

◆ dos_energy_zero_fermi

◆ dos_energy_zero_hoco