qs_active_space_mixing.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_active_space_mixing
	Dense density mixing for active-space embedding.

Functions/Subroutines
subroutine, public	qs_active_space_mixing::initialize_active_space_mixing (active_space_env, as_input)
	Initialize the density mixer used in the self-consistent active-space embedding loop.
character(len=15) function, public	qs_active_space_mixing::active_space_mixing_label (active_space_env)
	Return the current active-space mixer label for iteration output.
subroutine, public	qs_active_space_mixing::update_active_density (p_act_mo_a, active_space_env, p_act_mo_b)
	Update active space density matrix from Fortran arrays.