qs_pdos.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

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

Functions/Subroutines
subroutine, public	qs_pdos::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	qs_pdos::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.