qs_kubo_bloch Module Reference

Full-mesh scalar/spinor Bloch currents from CP2K image operators and analytic AO moments. More...

Functions/Subroutines
subroutine, public	setup_bloch_transport (qs_env, grid, do_soc, projection, max_memory_mb, energies, current, occupations, symmetry, backend, eps_symmetry, eps_operators)
	Build a full Gamma-centered property mesh, independent of SCF reduction.

Detailed Description

Full-mesh scalar/spinor Bloch currents from CP2K image operators and analytic AO moments.

Author

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

Function/Subroutine Documentation

setup_bloch_transport()

subroutine, public qs_kubo_bloch::setup_bloch_transport	(	type(qs_environment_type), pointer	qs_env,
		integer, dimension(3), intent(in)	grid,
		logical, intent(in)	do_soc,
		real(dp), dimension(3, 3), intent(in)	projection,
		integer, intent(in)	max_memory_mb,
		real(dp), dimension(:, :), intent(out), allocatable	energies,
		complex(dp), dimension(:, :, :, :), intent(out), allocatable	current,
		real(dp), dimension(:), intent(out), allocatable	occupations,
		logical, intent(in)	symmetry,
		integer, intent(in)	backend,
		real(dp), intent(in)	eps_symmetry,
		real(dp), intent(in)	eps_operators )

Build a full Gamma-centered property mesh, independent of SCF reduction.

Parameters

qs_env	Converged GPW/GAPW environment
grid	Full property mesh; nonperiodic directions must be one
do_soc	Add complete GTH SOC after a restricted SCF
projection	Cartesian projection onto periodic transport directions
max_memory_mb	Safety bound on replicated array memory per rank, in MiB
energies	Complete spectrum, flattened (spin,k) channels
current	Anti-Hermitian -i*velocity per channel
occupations	Maximum occupations including normalized k weights
symmetry	Reconstruct symmetry-equivalent property eigenframes
backend	Geometric symmetry backend
eps_symmetry	Geometric tolerance
eps_operators	Target frame and current validation tolerance

Note

This dense reference stores image operators on every rank; eigensystems are distributed by k.

Definition at line 65 of file qs_kubo_bloch.F.

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