qs_mixing_utils Module Reference

Functions/Subroutines
subroutine, public	self_consistency_check (rho_ao, p_delta, para_env, p_out, delta)
	...
subroutine, public	mixing_allocate (qs_env, mixing_method, p_mix_new, p_delta, nspins, mixing_store)
	allocation needed when density mixing is used
subroutine, public	mixing_density (mixing_store, rho_g, density, auxiliary)
	View the physical density, appending auxiliary coordinates on their owning rank.
subroutine, public	mixing_init (mixing_method, rho, mixing_store, para_env, rho_atom, auxiliary)
	initialiation needed when gspace mixing is used
elemental subroutine, public	charge_mixing_init (mixing_store)
	initialiation needed when charge mixing is used

Function/Subroutine Documentation

self_consistency_check()

subroutine, public qs_mixing_utils::self_consistency_check	(	type(dbcsr_p_type), dimension(:, :), pointer	rho_ao,
		type(dbcsr_p_type), dimension(:, :), pointer	p_delta,
		type(mp_para_env_type), pointer	para_env,
		type(dbcsr_p_type), dimension(:, :), pointer	p_out,
		real(kind=dp), intent(inout)	delta )

...

Parameters

rho_ao	...
p_delta	...
para_env	...
p_out	...
delta	...

Definition at line 63 of file qs_mixing_utils.F.

Here is the call graph for this function:

Here is the caller graph for this function:

mixing_allocate()

subroutine, public qs_mixing_utils::mixing_allocate	(	type(qs_environment_type), pointer	qs_env,
		integer	mixing_method,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	p_mix_new,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	p_delta,
		integer, intent(in)	nspins,
		type(mixing_storage_type), pointer	mixing_store )

allocation needed when density mixing is used

Parameters

qs_env	...
mixing_method	...
p_mix_new	...
p_delta	...
nspins	...
mixing_store	...

History

05.2009 created [MI] 08.2014 kpoints [JGH] 02.2015 changed input to make g-space mixing available in linear scaling SCF [Patrick Seewald] 02.2019 charge mixing [JGH]

Author

fawzi

Definition at line 116 of file qs_mixing_utils.F.

Here is the call graph for this function:

Here is the caller graph for this function:

mixing_density()

subroutine, public qs_mixing_utils::mixing_density	(	type(mixing_storage_type), pointer	mixing_store,
		type(pw_c1d_gs_type), dimension(:), intent(in)	rho_g,
		type(cp_1d_z_p_type), dimension(:), intent(out), allocatable	density,
		real(kind=dp), dimension(:, :), intent(in), optional	auxiliary )

View the physical density, appending auxiliary coordinates on their owning rank.

Parameters

mixing_store	Owns the optional enlarged work buffer.
rho_g	Physical plane-wave density; its storage and grid are unchanged.
density	Vectors passed to the existing mixing algorithms.
auxiliary	Replicated density coordinates in electrons, scaled to Fourier-density units.

Definition at line 424 of file qs_mixing_utils.F.

Here is the caller graph for this function:

mixing_init()

subroutine, public qs_mixing_utils::mixing_init	(	integer, intent(in)	mixing_method,
		type(qs_rho_type), pointer	rho,
		type(mixing_storage_type), pointer	mixing_store,
		type(mp_para_env_type), pointer	para_env,
		type(rho_atom_type), dimension(:), optional, pointer	rho_atom,
		real(kind=dp), dimension(:, :), intent(in), optional	auxiliary )

initialiation needed when gspace mixing is used

Parameters

mixing_method	...
rho	...
mixing_store	...
para_env	...
rho_atom	...
auxiliary	Replicated real density coordinates, included once in the mixing metric.

History

05.2009 created [MI]

Author

MI

Definition at line 461 of file qs_mixing_utils.F.

Here is the call graph for this function:

Here is the caller graph for this function:

charge_mixing_init()

elemental subroutine, public qs_mixing_utils::charge_mixing_init

(

type(mixing_storage_type), intent(inout)

mixing_store

)

initialiation needed when charge mixing is used

Parameters

mixing_store

...

History

02.2019 created [JGH]

Author

JGH

Definition at line 755 of file qs_mixing_utils.F.

Here is the caller graph for this function: