floquet_types.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
type	floquet_types::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...

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

Functions/Subroutines
integer function, public	floquet_types::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_types::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_types::floquet_env_create (floquet_env, bs_env)
	Set the derived sizes from bs_env and allocate all work and accumulation arrays.
subroutine, public	floquet_types::floquet_env_release (floquet_env)
	Deallocate all arrays held by floquet_env.