floquet_types Module Reference

Environment type holding the work and accumulation arrays of the Floquet-Bloch band-structure calculation (floquet_main), plus the derived sizes. More...

Data Types
type	floquet_env_type
	Work and accumulation arrays for one Floquet-Bloch band-structure run, plus the derived sizes. The per-(k-point,spin) buffers are overwritten each iteration; the all_* arrays accumulate the results over all DOS k-points and spins. More...

Functions/Subroutines
integer function, public	floquet_active_band_count (bs_env)
	Number of active bands used by the Floquet calculation: the MAX_NMO band window closest to the VBM, clamped to the full molecular-orbital count, or the full count when MAX_NMO <= 0.
subroutine, public	floquet_band_window (bs_env, ispin, n_lo, n_hi)
	Full-band index bounds [n_lo, n_hi] of the active window for one spin, selecting the MAX_NMO Kohn-Sham eigenstates closest to the VBM. Mirrors the HOMO-centred windowing of qs_moment_kpoints (qs_moments.F), with a final reclamp so the window holds exactly floquet_active_band_count(bs_env) states regardless of the per-spin HOMO index.
subroutine, public	floquet_env_create (floquet_env, bs_env)
	Set the derived sizes from bs_env and allocate all work and accumulation arrays.
subroutine, public	floquet_env_release (floquet_env)
	Deallocate all arrays held by floquet_env.

Detailed Description

Environment type holding the work and accumulation arrays of the Floquet-Bloch band-structure calculation (floquet_main), plus the derived sizes.

History

Author

Shridhar Shanbhag (27.01.2026)

Function/Subroutine Documentation

floquet_active_band_count()

integer function, public floquet_types::floquet_active_band_count

(

type(post_scf_bandstructure_type), pointer

bs_env

)

Number of active bands used by the Floquet calculation: the MAX_NMO band window closest to the VBM, clamped to the full molecular-orbital count, or the full count when MAX_NMO <= 0.

Parameters

bs_env

...

Returns

the active band count

Definition at line 85 of file floquet_types.F.

Here is the caller graph for this function:

floquet_band_window()

subroutine, public floquet_types::floquet_band_window	(	type(post_scf_bandstructure_type), pointer	bs_env,
		integer, intent(in)	ispin,
		integer, intent(out)	n_lo,
		integer, intent(out)	n_hi )

Full-band index bounds [n_lo, n_hi] of the active window for one spin, selecting the MAX_NMO Kohn-Sham eigenstates closest to the VBM. Mirrors the HOMO-centred windowing of qs_moment_kpoints (qs_moments.F), with a final reclamp so the window holds exactly floquet_active_band_count(bs_env) states regardless of the per-spin HOMO index.

Parameters

bs_env	...
ispin	spin channel
n_lo	lowest full-band index of the window
n_hi	highest full-band index of the window

Definition at line 107 of file floquet_types.F.

Here is the caller graph for this function:

floquet_env_create()

subroutine, public floquet_types::floquet_env_create	(	type(floquet_env_type), intent(out)	floquet_env,
		type(post_scf_bandstructure_type), pointer	bs_env )

Set the derived sizes from bs_env and allocate all work and accumulation arrays.

Parameters

floquet_env	...
bs_env	...

Definition at line 136 of file floquet_types.F.

Here is the call graph for this function:

Here is the caller graph for this function:

floquet_env_release()

subroutine, public floquet_types::floquet_env_release

(

type(floquet_env_type), intent(inout)

floquet_env

)

Deallocate all arrays held by floquet_env.

Parameters

floquet_env

...

Definition at line 190 of file floquet_types.F.

Here is the caller graph for this function: