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)
	Constructor for linear simplex methods. More...
subroutine, public	simplex_end (this)
	Destructor for linear simplex methods. 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...

Variables
integer, dimension(6, 4), parameter	submesh_tetras = reshape([ 1, 2, 3, 6, 1, 3, 5, 6, 3, 5, 6, 7, 3, 6, 7, 8, 3, 4, 6, 8, 2, 3, 4, 6], shape(submesh_tetras), order=[2, 1])

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
	)

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 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

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 259 of file simplex.F90.

simplex_weights_3d()

subroutine, public simplex_oct_m::simplex_weights_3d	(	real(real64), dimension(4), intent(in)	etetra,
		real(real64), intent(in)	eF,
		real(real64), dimension(4), intent(out)	weights,
		real(real64), intent(out)	dos
	)

Get the weights and DOS contribution of a single tetrahedron.

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

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 275 of file simplex.F90.

simplex_dos_3d()

subroutine, public simplex_oct_m::simplex_dos_3d	(	real(real64), dimension(4), intent(in)	etetra,
		real(real64), intent(in)	eF,
		real(real64), intent(out)	dos
	)

Get only the DOS contribution of a single tetrahedron.

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

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 372 of file simplex.F90.

Variable Documentation

submesh_tetras

integer, dimension(6,4), parameter simplex_oct_m::submesh_tetras = reshape([ 1, 2, 3, 6, 1, 3, 5, 6, 3, 5, 6, 7, 3, 6, 7, 8, 3, 4, 6, 8, 2, 3, 4, 6], shape(submesh_tetras), order=[2, 1])

private

Definition at line 152 of file simplex.F90.