Does all kind of post scf calculations for GPW/GAPW. More...

Functions/Subroutines
subroutine, public	wfn_mix (mos, particle_set, dft_section, qs_kind_set, para_env, output_unit, unoccupied_orbs, scf_env, matrix_s, marked_states, for_rtp)
	writes a new 'mixed' set of mos to restart file, without touching the current MOs

Detailed Description

Does all kind of post scf calculations for GPW/GAPW.

Function/Subroutine Documentation

subroutine, public qs_scf_wfn_mix::wfn_mix	(	type(mo_set_type), dimension(:), pointer	mos,
		type(particle_type), dimension(:), pointer	particle_set,
		type(section_vals_type), pointer	dft_section,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(mp_para_env_type), pointer	para_env,
		integer	output_unit,
		type(cp_fm_type), dimension(:), intent(in), optional, pointer	unoccupied_orbs,
		type(qs_scf_env_type), optional, pointer	scf_env,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_s,
		integer, dimension(:, :, :), optional, pointer	marked_states,
		logical, optional	for_rtp
	)

writes a new 'mixed' set of mos to restart file, without touching the current MOs

Parameters

Definition at line 72 of file qs_scf_wfn_mix.F.

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