smear_oct_m Module Reference

Data Types
type	smear_t

Functions/Subroutines
subroutine, public	smear_init (this, namespace, ispin, fixed_occ, integral_occs, kpoints)
subroutine, public	smear_copy (to, from)
subroutine, public	smear_find_fermi_energy (this, namespace, eigenvalues, occupations, qtot, nik, nst, kweights)
subroutine	bisection_find_fermi_energy (this, namespace, dsmear_in, tol, eigenvalues, kweights, nik, q_in, start_band, end_band, e_fermi, ef_occ)
subroutine, public	smear_fill_occupations (this, eigenvalues, occupations, nik, nst)
real(real64) function, public	smear_calc_entropy (this, eigenvalues, nik, nst, kweights, occ)
real(real64) function, public	smear_delta_function (this, xx)
real(real64) function, public	smear_step_function (this, xx)
real(real64) function, public	smear_entropy_function (this, xx)
	This function is defined as \( \int_{-infty}^x y delta(y) dy \). More...
logical pure function, public	smear_is_semiconducting (this)
subroutine, public	smear_write_info (this, namespace, iunit)

Variables
integer, parameter, public	smear_semiconductor = 1
integer, parameter, public	smear_fermi_dirac = 2
integer, parameter, public	smear_cold = 3
integer, parameter, public	smear_methfessel_paxton = 4
integer, parameter, public	smear_spline = 5
integer, parameter, public	smear_fixed_occ = 6
real(real64), parameter	tol_smear = 1e-6_real64

Function/Subroutine Documentation

smear_init()

subroutine, public smear_oct_m::smear_init	(	type(smear_t), intent(out)	this,
		type(namespace_t), intent(in)	namespace,
		integer, intent(in)	ispin,
		logical, intent(in)	fixed_occ,
		logical, intent(in)	integral_occs,
		type(kpoints_t), intent(in)	kpoints
	)

Definition at line 186 of file smear.F90.

smear_copy()

subroutine, public smear_oct_m::smear_copy	(	type(smear_t), intent(out)	to,
		type(smear_t), intent(in)	from
	)

Definition at line 324 of file smear.F90.

smear_find_fermi_energy()

subroutine, public smear_oct_m::smear_find_fermi_energy	(	type(smear_t), intent(inout)	this,
		type(namespace_t), intent(in)	namespace,
		real(real64), dimension(:,:), intent(in)	eigenvalues,
		real(real64), dimension(:,:), intent(in)	occupations,
		real(real64), intent(in)	qtot,
		integer, intent(in)	nik,
		integer, intent(in)	nst,
		real(real64), dimension(:), intent(in)	kweights
	)

Definition at line 344 of file smear.F90.

bisection_find_fermi_energy()

subroutine smear_oct_m::bisection_find_fermi_energy ( type(smear_t), intent(inout)  this, type(namespace_t), intent(in)  namespace, real(real64), intent(in)  dsmear_in, real(real64), intent(in)  tol, real(real64), dimension(:,:), intent(in)  eigenvalues, real(real64), dimension(:), intent(in)  kweights, integer, intent(in)  nik, real(real64), intent(in)  q_in, integer, intent(in)  start_band, integer, intent(in)  end_band, real(real64), intent(out)  e_fermi, real(real64), intent(out)  ef_occ  )

private

Definition at line 478 of file smear.F90.

smear_fill_occupations()

subroutine, public smear_oct_m::smear_fill_occupations	(	type(smear_t), intent(in)	this,
		real(real64), dimension(:,:), intent(in)	eigenvalues,
		real(real64), dimension(:,:), intent(inout)	occupations,
		integer, intent(in)	nik,
		integer, intent(in)	nst
	)

Definition at line 533 of file smear.F90.

smear_calc_entropy()

real(real64) function, public smear_oct_m::smear_calc_entropy	(	type(smear_t), intent(inout)	this,
		real(real64), dimension(:,:), intent(in)	eigenvalues,
		integer, intent(in)	nik,
		integer, intent(in)	nst,
		real(real64), dimension(:), intent(in)	kweights,
		real(real64), dimension(:, :), intent(in)	occ
	)

Parameters

[in]

occ

used if fixed_occ

Definition at line 596 of file smear.F90.

smear_delta_function()

real(real64) function, public smear_oct_m::smear_delta_function	(	type(smear_t), intent(in)	this,
		real(real64), intent(in)	xx
	)

Definition at line 645 of file smear.F90.

smear_step_function()

real(real64) function, public smear_oct_m::smear_step_function	(	type(smear_t), intent(in)	this,
		real(real64), intent(in)	xx
	)

Definition at line 705 of file smear.F90.

smear_entropy_function()

real(real64) function, public smear_oct_m::smear_entropy_function	(	type(smear_t), intent(in)	this,
		real(real64), intent(in)	xx
	)

This function is defined as \( \int_{-infty}^x y delta(y) dy \).

Definition at line 777 of file smear.F90.

smear_is_semiconducting()

logical pure function, public smear_oct_m::smear_is_semiconducting

(

type(smear_t), intent(in)

this

)

Definition at line 837 of file smear.F90.

smear_write_info()

subroutine, public smear_oct_m::smear_write_info	(	type(smear_t), intent(in)	this,
		type(namespace_t), intent(in)	namespace,
		integer, intent(in), optional	iunit
	)

Parameters

[in]

iunit

optional file unit

Definition at line 844 of file smear.F90.

Variable Documentation

smear_semiconductor

integer, parameter, public smear_oct_m::smear_semiconductor = 1

Definition at line 173 of file smear.F90.

smear_fermi_dirac

integer, parameter, public smear_oct_m::smear_fermi_dirac = 2

Definition at line 173 of file smear.F90.

smear_cold

integer, parameter, public smear_oct_m::smear_cold = 3

Definition at line 173 of file smear.F90.

smear_methfessel_paxton

integer, parameter, public smear_oct_m::smear_methfessel_paxton = 4

Definition at line 173 of file smear.F90.

smear_spline

integer, parameter, public smear_oct_m::smear_spline = 5

Definition at line 173 of file smear.F90.

smear_fixed_occ

integer, parameter, public smear_oct_m::smear_fixed_occ = 6

Definition at line 173 of file smear.F90.

tol_smear

real(real64), parameter smear_oct_m::tol_smear = 1e-6_real64

private

Definition at line 181 of file smear.F90.