wannier90_projections Module Reference

Gauge-covariant selection of fixed trial orbitals for Wannier90. More...

Functions/Subroutines
subroutine, public	wannier90_window_mask (eigenvalues, num_wann, windows, window_set, allowed)
	Restrict fixed trial selection to the bands admitted by disentanglement windows.
subroutine, public	wannier90_hybrid_candidates (ao, groups, candidates)
	Form tetrahedral s/p trials from the full AO bank before selecting projections.
subroutine, public	wannier90_select_projections (candidates, para_env, amn, pivots, min_svalue, anchor_kpoint)
	Select the same trial orbitals at every k-point using a mesh-wide pivoted QR.
real(kind=dp) function, public	wannier90_projection_rank (amn, rank_defect)
	Validate the trial rank independently at every k-point.

Detailed Description

Gauge-covariant selection of fixed trial orbitals for Wannier90.

Author

Thomas D. Kuehne, tkueh.nosp@m.ne@c.nosp@m.p2k.o.nosp@m.rg

Function/Subroutine Documentation

wannier90_window_mask()

subroutine, public wannier90_projections::wannier90_window_mask	(	real(kind=dp), dimension(:), intent(in)	eigenvalues,
		integer, intent(in)	num_wann,
		real(kind=dp), dimension(4), intent(in)	windows,
		logical, dimension(4), intent(in)	window_set,
		logical, dimension(:), intent(out)	allowed )

Restrict fixed trial selection to the bands admitted by disentanglement windows.

Parameters

eigenvalues	Exported eigenvalues in the same units as the windows.
num_wann	Number of target Wannier functions.
windows	Outer minimum/maximum and frozen minimum/maximum energies.
window_set	Whether each bound is explicitly set.
allowed	Bands used to select the physical trial orbitals.

Definition at line 37 of file wannier90_projections.F.

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wannier90_hybrid_candidates()

subroutine, public wannier90_projections::wannier90_hybrid_candidates	(	complex(kind=dp), dimension(:, :, :), intent(in)	ao,
		integer, dimension(:, :), intent(in)	groups,
		complex(kind=dp), dimension(:, :, :), intent(out), allocatable	candidates )

Form tetrahedral s/p trials from the full AO bank before selecting projections.

Parameters

ao	Band/AO/k-point projections on the source rank, empty elsewhere.
groups	AO indices of one s and three p functions for each radial shell pair.
candidates	Hybrid trials and AOs not belonging to any hybrid group.

Definition at line 72 of file wannier90_projections.F.

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wannier90_select_projections()

subroutine, public wannier90_projections::wannier90_select_projections	(	complex(kind=dp), dimension(:, :, :), intent(in)	candidates,
		type(mp_para_env_type), pointer	para_env,
		complex(kind=dp), dimension(:, :, :), intent(out)	amn,
		integer, dimension(:), intent(out)	pivots,
		real(kind=dp), intent(out)	min_svalue,
		integer, intent(in), optional	anchor_kpoint )

Select the same trial orbitals at every k-point using a mesh-wide pivoted QR.

Parameters

candidates	Band/candidate/k-point projections, stored only on the source rank.
para_env	Global parallel environment.
amn	Selected projection matrices, allocated with the target dimensions on all ranks.
pivots	Selected candidate indices, allocated on all ranks.
min_svalue	Smallest singular value of the selected projections over the mesh.
anchor_kpoint	Optional fixed QR anchor; zero selects the stacked mesh. Without an explicit anchor, try individual k-points if the stacked selection loses rank.

Definition at line 129 of file wannier90_projections.F.

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wannier90_projection_rank()

real(kind=dp) function, public wannier90_projections::wannier90_projection_rank	(	complex(kind=dp), dimension(:, :, :), intent(in)	amn,
		integer, intent(out), optional	rank_defect )

Validate the trial rank independently at every k-point.

Parameters

amn	Band/trial/k-point projections, possibly rectangular.
rank_defect	Total number of missing trial directions summed over the mesh.

Returns

Smallest singular value over all k-points.

Definition at line 286 of file wannier90_projections.F.

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