qs_kpoint_state.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_kpoint_state
	Methods for preparing and committing k-point orbital states to the QS environment.

Functions/Subroutines
subroutine, public	qs_kpoint_state::qs_kpoint_state_prepare_fixed_density (kpoints)
	Reconstructs fixed-rank complex k-point orbitals from a density kernel. The density and overlap must first be transferred to kpot_hmat and kpot_smat. The largest natural-orbital subspace gives a metric-defined fixed-rank projector without replacing the guess by the ground-state projector of its initial Hamiltonian.
subroutine, public	qs_kpoint_state::qs_kpoint_state_canonicalize_fixed (kpoints)
	Rotates a uniformly occupied k-point subspace into Ritz states of the current Hamiltonian and stores their energy labels. The Hamiltonian must first be transferred to kpot_hmat. Since the rotation is internal to a uniformly occupied subspace, it does not change the density represented by the orbitals.
subroutine, public	qs_kpoint_state::qs_kpoint_state_commit (qs_env, update_occupations, separate_spin_occupations, fixed_occupations)
	Rebuilds the physical density from the current k-point orbitals and occupations.
logical function, public	qs_kpoint_state::qs_kpoint_mos_initialized (kpoints, require_full_space)
	Checks whether every local k-point channel contains nonzero occupied orbitals.
subroutine, public	qs_kpoint_state::qs_kpoint_copy_spin_mos (kpoints, nspin)
	Copies the first k-point spin channel into the remaining channels.