Calculation and writing of projected density of states The DOS is computed per angular momentum and per kind. More...

Functions/Subroutines
subroutine, public	calculate_projected_dos (mo_set, atomic_kind_set, qs_kind_set, particle_set, qs_env, dft_section, ispin, xas_mittle, external_matrix_shalf, unoccupied_orbs, unoccupied_evals, pdos_print_key, write_pdos, write_pdos_raw)
	Compute and write projected density of states.

subroutine, public	calculate_projected_dos_kp (qs_env, dft_section, pdos_print_key, write_pdos, write_pdos_raw)
	Compute and write broadened projected density of states for k-point calculations.

Detailed Description

Calculation and writing of projected density of states The DOS is computed per angular momentum and per kind.

History

Function/Subroutine Documentation

subroutine, public qs_pdos::calculate_projected_dos	(	type(mo_set_type), intent(in)	mo_set,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(particle_type), dimension(:), pointer	particle_set,
		type(qs_environment_type), pointer	qs_env,
		type(section_vals_type), pointer	dft_section,
		integer, intent(in), optional	ispin,
		character(len=default_string_length), intent(in), optional	xas_mittle,
		type(cp_fm_type), intent(in), optional, target	external_matrix_shalf,
		type(cp_fm_type), intent(in), optional, target	unoccupied_orbs,
		type(cp_1d_r_p_type), intent(in), optional, target	unoccupied_evals,
		character(len=*), intent(in), optional	pdos_print_key,
		logical, intent(in), optional	write_pdos,
		logical, intent(in), optional	write_pdos_raw
	)

Compute and write projected density of states.

Parameters

History:

Added optional external matrix_shalf to avoid recomputing it (A. Bussy, 09.2019)

Variables

Definition at line 152 of file qs_pdos.F.

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subroutine, public qs_pdos::calculate_projected_dos_kp	(	type(qs_environment_type), pointer	qs_env,
		type(section_vals_type), pointer	dft_section,
		character(len=*), intent(in), optional	pdos_print_key,
		logical, intent(in), optional	write_pdos,
		logical, intent(in), optional	write_pdos_raw
	)

Compute and write broadened projected density of states for k-point calculations.

Parameters

Definition at line 1039 of file qs_pdos.F.

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