qs_dos_utils.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_dos_utils
	Utilities for broadened DOS and PDOS output.

Functions/Subroutines
real(kind=dp) function, public	qs_dos_utils::dos_energy_scale (energy_unit)
	Return the conversion factor from internal energy units to the selected DOS energy unit.
real(kind=dp) function, public	qs_dos_utils::dos_density_scale (energy_unit)
	Return the DOS-density conversion factor for the selected energy unit.
character(len=16) function, public	qs_dos_utils::dos_energy_label (energy_unit)
	Return the energy-column label for DOS-like output.
character(len=16) function, public	qs_dos_utils::dos_energy_zero_label (energy_zero)
	Return the label for the selected DOS energy zero.
integer function, public	qs_dos_utils::dos_resolve_energy_zero (energy_zero, smearing_enabled, fractional_occupation)
	Resolve AUTO energy-zero selection for DOS-like output.
subroutine, public	qs_dos_utils::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	qs_dos_utils::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	qs_dos_utils::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	qs_dos_utils::broadening_cutoff (broaden_type, broaden_width)
	Broadening cutoff used for numerical accumulation.
pure real(kind=dp) function, public	qs_dos_utils::broadening_function (delta_e, broaden_type, broaden_width, voigt_mixing)
	Normalized broadening function. BROADEN_WIDTH is FWHM.
subroutine, public	qs_dos_utils::write_broadening_info (iw, broaden_type, broaden_width, voigt_mixing)
	Write broadening metadata.

Variables
integer, parameter, public	qs_dos_utils::broadening_gaussian = 1
integer, parameter, public	qs_dos_utils::broadening_lorentzian = 2
integer, parameter, public	qs_dos_utils::broadening_pseudo_voigt = 3
integer, parameter, public	qs_dos_utils::dos_energy_unit_hartree = 1
integer, parameter, public	qs_dos_utils::dos_energy_unit_ev = 2
integer, parameter, public	qs_dos_utils::dos_energy_zero_auto = 1
integer, parameter, public	qs_dos_utils::dos_energy_zero_absolute = 2
integer, parameter, public	qs_dos_utils::dos_energy_zero_fermi = 3
integer, parameter, public	qs_dos_utils::dos_energy_zero_hoco = 4