simplex_oct_m Module Reference

Data Types
interface	simplex_t

Functions/Subroutines
type(simplex_t) function, pointer, public	simplex_init (dim, naxis, nshifts, shift, kpoints, equiv, opt)
	Constructor for linear simplex methods. More...
subroutine, public	simplex_end (this)
	Destructor for linear simplex methods. More...
subroutine, public	simplex_weights (rdim, esimplex, eF, weights, dos)
	Get the weights and DOS contribution of a single simplex. More...
subroutine, public	simplex_dos (rdim, esimplex, eF, dos)
	Get only the DOS contribution of a single simplex. More...
subroutine, public	simplex_weights_1d (esegment, eF, weights, dos)
	Get the weights and DOS contribution of a single segment. More...
subroutine, public	simplex_dos_1d (esegment, eF, dos)
	Get only the DOS contribution of a single segment. More...
subroutine, public	simplex_weights_2d (etriangle, eF, weights, dos)
	Get the weights and DOS contribution of a single tetrahedron. More...
subroutine, public	simplex_dos_2d (etriangle, eF, dos)
	Get only the DOS contribution of a single triangle. More...
subroutine, public	simplex_weights_3d (etetra, eF, weights, dos)
	Get the weights and DOS contribution of a single tetrahedron. More...
subroutine, public	simplex_dos_3d (etetra, eF, dos)
	Get only the DOS contribution of a single tetrahedron. More...

Function/Subroutine Documentation

simplex_init()

type(simplex_t) function, pointer, public simplex_oct_m::simplex_init	(	integer, intent(in)	dim,
		integer, dimension(1:dim), intent(in)	naxis,
		integer, intent(in)	nshifts,
		real(real64), dimension(:,:), intent(in)	shift,
		real(real64), dimension(:,:), intent(in)	kpoints,
		integer, dimension(:), intent(in)	equiv,
		logical, intent(in)	opt
	)

Constructor for linear simplex methods.

At the moment this performs a dumb tetrahedrization of the BZ by converting the coordinates of k-points back into integer triples. This only works for a two- and three-dimensional BZ and if there is only a single shift. Both of these conditions are ASSERTed.

Parameters

[in]	dim	Dimension of the system
[in]	naxis	Number of k-points along each dimension
[in]	nshift	Number of shifts
[in]	shift	Shifts along each dimension
[in]	kpoints	Grid of k-points in the unreduced BZ
[in]	equiv	Mapping of k-point indices in the full BZ to the reduced BZ
[in]	opt	Whether to use the improved tetrahedron method

Returns

New linear simplex method instance

Definition at line 176 of file simplex.F90.

simplex_end()

subroutine, public simplex_oct_m::simplex_end

(

type(simplex_t), intent(inout)

this

)

Destructor for linear simplex methods.

Parameters

[in,out]

this

Linear simplex method instance

Definition at line 403 of file simplex.F90.

simplex_weights()

subroutine, public simplex_oct_m::simplex_weights	(	integer, intent(in)	rdim,
		real(real64), dimension(:), intent(in)	esimplex,
		real(real64), intent(in)	eF,
		real(real64), dimension(:), intent(out)	weights,
		real(real64), intent(out)	dos
	)

Get the weights and DOS contribution of a single simplex.

Parameters

[in]	rdim	Reduced dimension of the problem (non-zero dimensions in k-space)
[in]	esimplex	Eigenenergies on the corner points of a simplex
[in]	eF	Reference energy
[out]	weights	Integration weights for each corner of the tetrahedron (including Bloechl correction)
[out]	dos	Contribution to the DOS by the tetrahedron

Definition at line 417 of file simplex.F90.

simplex_dos()

subroutine, public simplex_oct_m::simplex_dos	(	integer, intent(in)	rdim,
		real(real64), dimension(:), intent(in)	esimplex,
		real(real64), intent(in)	eF,
		real(real64), intent(out)	dos
	)

Get only the DOS contribution of a single simplex.

Parameters

[in]	rdim	Reduced dimension of the problem (non-zero dimensions in k-space)
[in]	esimplex	Eigenenergies on the corner points of a simplex
[in]	eF	Reference energy
[out]	dos	Contribution to the DOS by the simplex

Definition at line 444 of file simplex.F90.

simplex_weights_1d()

subroutine, public simplex_oct_m::simplex_weights_1d	(	real(real64), dimension(:), intent(in)	esegment,
		real(real64), intent(in)	eF,
		real(real64), dimension(:), intent(out)	weights,
		real(real64), intent(out)	dos
	)

Get the weights and DOS contribution of a single segment.

Parameters

[in]	esegment	Eigenenergies on the corner points of a segment
[in]	eF	Reference energy
[out]	weights	Integration weights for each corner of the tetrahedron (including Bloechl correction)
[out]	dos	Contribution to the DOS by the tetrahedron

Definition at line 470 of file simplex.F90.

simplex_dos_1d()

subroutine, public simplex_oct_m::simplex_dos_1d	(	real(real64), dimension(:), intent(in)	esegment,
		real(real64), intent(in)	eF,
		real(real64), intent(out)	dos
	)

Get only the DOS contribution of a single segment.

Parameters

[in]	esegment	Eigenenergies on the corner points of a segment
[in]	eF	Reference energy
[out]	dos	Contribution to the DOS by the segment

Definition at line 546 of file simplex.F90.

simplex_weights_2d()

subroutine, public simplex_oct_m::simplex_weights_2d	(	real(real64), dimension(:), intent(in)	etriangle,
		real(real64), intent(in)	eF,
		real(real64), dimension(:), intent(out)	weights,
		real(real64), intent(out)	dos
	)

Get the weights and DOS contribution of a single tetrahedron.

The expressions for the Bl\U000000f6chl-type correction is given in Eq. 4 of J.-H. Lee, et al., Phys. Rev. B 66, 233102 (2002).

Parameters

[in]	etriangle	Eigenenergies on the corner points of a triangle
[in]	eF	Reference energy
[out]	weights	Integration weights for each corner of the tetrahedron (including Bloechl correction)
[out]	dos	Contribution to the DOS by the tetrahedron

Definition at line 602 of file simplex.F90.

simplex_dos_2d()

subroutine, public simplex_oct_m::simplex_dos_2d	(	real(real64), dimension(:), intent(in)	etriangle,
		real(real64), intent(in)	eF,
		real(real64), intent(out)	dos
	)

Get only the DOS contribution of a single triangle.

Parameters

[in]	etriangle	Eigenenergies on the corner points of a triangle
[in]	eF	Reference energy
[out]	dos	Contribution to the DOS by the triangle

Definition at line 698 of file simplex.F90.

simplex_weights_3d()

subroutine, public simplex_oct_m::simplex_weights_3d	(	real(real64), dimension(:), intent(in)	etetra,
		real(real64), intent(in)	eF,
		real(real64), dimension(:), intent(out)	weights,
		real(real64), intent(out)	dos
	)

Get the weights and DOS contribution of a single tetrahedron.

The expressions are given in Appendix C of P. E. Bloechl, et al., Phys. Rev. B 49, 16223 (1994).

The expressions for the weights of the improved tetrahedron method are given in Eq. (18)-(21) of M. Kawamura, et al., Phys. Rev. B 89, 094515 (2014).

Parameters

[in]	etetra	Eigenenergies on the corner points of a tetrahedron
[in]	eF	Reference energy
[out]	weights	Integration weights for each corner of the tetrahedron (including Bloechl correction)
[out]	dos	Contribution to the DOS by the tetrahedron

Definition at line 768 of file simplex.F90.

simplex_dos_3d()

subroutine, public simplex_oct_m::simplex_dos_3d	(	real(real64), dimension(:), intent(in)	etetra,
		real(real64), intent(in)	eF,
		real(real64), intent(out)	dos
	)

Get only the DOS contribution of a single tetrahedron.

The expressions are given in Appendix C of P. E. Bloechl, et al., Phys. Rev. B 49, 16223 (1994).

The expressions for the weights of the improved tetrahedron method are given in Eq. (18)-(21) of M. Kawamura, et al., Phys. Rev. B 89, 094515 (2014).

Parameters

[in]	etetra	Eigenenergies on the corner points of a tetrahedron
[in]	eF	Reference energy
[out]	dos	Contribution to the DOS by the tetrahedron

Definition at line 896 of file simplex.F90.