qs_active_space_mixing Module Reference

Dense density mixing for active-space embedding. More...

Functions/Subroutines
subroutine, public	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	active_space_mixing_label (active_space_env)
	Return the current active-space mixer label for iteration output.
subroutine, public	update_active_density (p_act_mo_a, active_space_env, p_act_mo_b)
	Update active space density matrix from Fortran arrays.

Detailed Description

Dense density mixing for active-space embedding.

Function/Subroutine Documentation

initialize_active_space_mixing()

subroutine, public qs_active_space_mixing::initialize_active_space_mixing	(	type(active_space_type), pointer	active_space_env,
		type(section_vals_type), pointer	as_input
	)

Initialize the density mixer used in the self-consistent active-space embedding loop.

Parameters

active_space_env	active space environment
as_input	ACTIVE_SPACE input section

Definition at line 42 of file qs_active_space_mixing.F.

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active_space_mixing_label()

character(len=15) function, public qs_active_space_mixing::active_space_mixing_label

(

type(active_space_type), pointer

active_space_env

)

Return the current active-space mixer label for iteration output.

Parameters

active_space_env

active space environment

Returns

short mixer label

Definition at line 122 of file qs_active_space_mixing.F.

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update_active_density()

subroutine, public qs_active_space_mixing::update_active_density	(	real(kind=dp), dimension(:), intent(in)	p_act_mo_a,
		type(active_space_type), pointer	active_space_env,
		real(kind=dp), dimension(:), intent(in), optional	p_act_mo_b
	)

Update active space density matrix from Fortran arrays.

Parameters

p_act_mo_a	alpha density matrix in active space MO basis
active_space_env	active space environment
p_act_mo_b	beta density matrix in active space MO basis

Author

Vladimir Rybkin

Definition at line 503 of file qs_active_space_mixing.F.

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