qs_wannier90 Module Reference

Interface to Wannier90 code. More...

Functions/Subroutines
subroutine, public	wannier90_interface (input, logger, qs_env)
	...
subroutine, public	prepare_wannier90_scf_mos (kpoint, qs_kpoint, matrix_s, matrix_ks, cell_to_index, sab_nl, para_env, success, reason, aligned_degenerate_blocks, aligned_degenerate_max_size, aligned_degenerate_min_svalue)
	Reconstruct a full Wannier90 k-point MO set from the SCF k-point MOs.

Detailed Description

Interface to Wannier90 code.

History

06.2016 created [JGH]

Author

JGH

Function/Subroutine Documentation

wannier90_interface()

subroutine, public qs_wannier90::wannier90_interface	(	type(section_vals_type), pointer	input,
		type(cp_logger_type), pointer	logger,
		type(qs_environment_type), pointer	qs_env
	)

...

Parameters

input	...
logger	...
qs_env	...

Definition at line 112 of file qs_wannier90.F.

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prepare_wannier90_scf_mos()

subroutine, public qs_wannier90::prepare_wannier90_scf_mos	(	type(kpoint_type), pointer	kpoint,
		type(kpoint_type), pointer	qs_kpoint,
		type(dbcsr_p_type), dimension(:, :), pointer	matrix_s,
		type(dbcsr_p_type), dimension(:, :), pointer	matrix_ks,
		integer, dimension(:, :, :), pointer	cell_to_index,
		type(neighbor_list_set_p_type), dimension(:), pointer	sab_nl,
		type(mp_para_env_type), pointer	para_env,
		logical, intent(out)	success,
		character(len=*), intent(out)	reason,
		integer, intent(out)	aligned_degenerate_blocks,
		integer, intent(out)	aligned_degenerate_max_size,
		real(kind=dp), intent(out)	aligned_degenerate_min_svalue
	)

Reconstruct a full Wannier90 k-point MO set from the SCF k-point MOs.

Parameters

kpoint	full Wannier90 export k-point object
qs_kpoint	SCF k-point object
matrix_s	real-space overlap matrix
matrix_ks	real-space Kohn-Sham matrix
cell_to_index	real-space cell index table
sab_nl	overlap neighbor list
para_env	global parallel environment
success	true if all full-mesh MOs were reconstructed
reason	diagnostic message when reconstruction is not possible
aligned_degenerate_blocks	number of aligned degenerate MO blocks
aligned_degenerate_max_size	largest aligned degenerate MO block
aligned_degenerate_min_svalue	smallest S(k)-metric subspace singular value

Definition at line 948 of file qs_wannier90.F.

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