prg_dos_mod Module Reference

A module to compute the Density of state (DOS) and lDOS. More...

Functions/Subroutines
subroutine, public	prg_write_tdos (eigenvals, gamma, npts, emin, emax, filename)
	Writes the total DOS into a file. \( DOS(\epsilon) = \sum_k L(\epsilon - \epsilon_k) \) Where \( \int_{-\infty}^{\infty} DOS(\epsilon) = Nstates \). More...
real(dp) function	lorentz (energy, eigenvals, loads, Gamma)
	Lorentzian Function. More...

Variables
integer, parameter	dp = kind(1.0d0)

Detailed Description

A module to compute the Density of state (DOS) and lDOS.

This module will be used to compute DOS and lDOS.

Todo:

Add LDOS.

Function/Subroutine Documentation

lorentz()

real(dp) function prg_dos_mod::lorentz ( real(dp), intent(in)  energy, real(dp), dimension(:), intent(in)  eigenvals, real(dp), dimension(:), intent(in)  loads, real(dp), intent(in)  Gamma  )

private

Lorentzian Function.

Computes: \( L(\epsilon) = \sum_{k} \frac{\omega(k)\Gamma}{2 \pi}\frac{1}{(\epsilon - \epsilon_k)^2 + (\Gamma/2)^2} \)

Parameters

energy	Energy point.
eigenvals	Eigenvalues of the system.
Gamma	Lorentz function broadening.

Definition at line 76 of file prg_dos_mod.F90.

prg_write_tdos()

subroutine, public prg_dos_mod::prg_write_tdos	(	real(dp), dimension(:), intent(in)	eigenvals,
		real(dp), intent(in)	gamma,
		integer, intent(in)	npts,
		real(dp), intent(in)	emin,
		real(dp), intent(in)	emax,
		character(len=*), intent(in)	filename
	)

Writes the total DOS into a file. \( DOS(\epsilon) = \sum_k L(\epsilon - \epsilon_k) \) Where \( \int_{-\infty}^{\infty} DOS(\epsilon) = Nstates \).

Note

DOS is NOT shifted respect to Ef.

Parameters

eigenvals	Eigenvalues of the system. \para gamma Lorentzian width.
npts	Number of energy points.
emin	Minimum energy value.
emax	Maximum energy value.
filename	Filename to write the DOS.

Definition at line 34 of file prg_dos_mod.F90.

Variable Documentation

dp

integer, parameter prg_dos_mod::dp = kind(1.0d0)

private

Definition at line 17 of file prg_dos_mod.F90.