mix_oct_m::mix_t Type Reference

God class for mixing. More...

Detailed Description

God class for mixing.

• All input settings
• An instance of the field for mixing mixfield
• Derivatives (only for convenience)
• An instance of additional auxilliary fields, auxmixfield which is itself an array of mixfield instances.

Definition at line 213 of file mix.F90.

Public Attributes
integer, public	ns
	Number of steps used to extrapolate the new vector. More...
integer, public	ns_restart
	Number of steps after which the mixing is restarted. More...

Private Member Functions
procedure	compute_residuals_aux_field

Private Attributes
type(derivatives_t), pointer	der
	Derivatives. More...
integer	scheme
	The mixing scheme used (linear, broyden, etc) More...
real(real64)	coeff
	The mixing coefficient (in linear mixing: vnew = (1-coeff)*vin + coeff*vout) More...
real(real64)	residual_coeff
	Mixing coefficient for DIIS. More...
integer	iter
	Number of SCF iterations already done. In case of restart, this number must. More...
integer	interval
	Use multiple mixing schemes in a single SCF calculation. See MinInterval More...
integer	last_ipos
	Where the information is about the last iteration stored in arrays df and dv. More...
type(mixfield_t)	mixfield
	The field to be mixed. More...
integer	nauxmixfield
	Number of auxiliary mixing fields. More...
type(mixfield_ptr_t), dimension(max_auxmixfield)	auxmixfield
	Auxiliary mixing fields. More...
integer	ipos
	For auxiliary mixing fields. More...
logical	kerker
	Use kerker preconditioning. More...
real(real64)	kerker_factor
	Lambda parameter in Shiihara et al 2008 Modelling Simul. Mater. Sci. Eng. 16 035004. More...
logical	precondition
	Use older (presumably not working) preconditioning. More...
type(nl_operator_t)	preconditioner
	Untested (presumably not working) implementation of preconditioning, as defined by. More...

Member Function/Subroutine Documentation

compute_residuals_aux_field()

procedure mix_oct_m::mix_t::compute_residuals_aux_field

private

Definition at line 244 of file mix.F90.

Member Data Documentation

der

type(derivatives_t), pointer mix_oct_m::mix_t::der

private

Derivatives.

Definition at line 215 of file mix.F90.

scheme

integer mix_oct_m::mix_t::scheme

private

The mixing scheme used (linear, broyden, etc)

Definition at line 217 of file mix.F90.

coeff

real(real64) mix_oct_m::mix_t::coeff

private

The mixing coefficient (in linear mixing: vnew = (1-coeff)*vin + coeff*vout)

Definition at line 218 of file mix.F90.

residual_coeff

real(real64) mix_oct_m::mix_t::residual_coeff

private

Mixing coefficient for DIIS.

Definition at line 219 of file mix.F90.

iter

integer mix_oct_m::mix_t::iter

private

Number of SCF iterations already done. In case of restart, this number must.

Definition at line 220 of file mix.F90.

ns

integer, public mix_oct_m::mix_t::ns

Number of steps used to extrapolate the new vector.

Definition at line 222 of file mix.F90.

ns_restart

integer, public mix_oct_m::mix_t::ns_restart

Number of steps after which the mixing is restarted.

Definition at line 223 of file mix.F90.

interval

integer mix_oct_m::mix_t::interval

private

Use multiple mixing schemes in a single SCF calculation. See MinInterval

Definition at line 224 of file mix.F90.

last_ipos

integer mix_oct_m::mix_t::last_ipos

private

Where the information is about the last iteration stored in arrays df and dv.

Definition at line 226 of file mix.F90.

mixfield

type(mixfield_t) mix_oct_m::mix_t::mixfield

private

The field to be mixed.

Definition at line 230 of file mix.F90.

nauxmixfield

integer mix_oct_m::mix_t::nauxmixfield

private

Number of auxiliary mixing fields.

Definition at line 231 of file mix.F90.

auxmixfield

type(mixfield_ptr_t), dimension(max_auxmixfield) mix_oct_m::mix_t::auxmixfield

private

Auxiliary mixing fields.

Definition at line 232 of file mix.F90.

ipos

integer mix_oct_m::mix_t::ipos

private

For auxiliary mixing fields.

Definition at line 233 of file mix.F90.

kerker

logical mix_oct_m::mix_t::kerker

private

Use kerker preconditioning.

Definition at line 237 of file mix.F90.

kerker_factor

real(real64) mix_oct_m::mix_t::kerker_factor

private

Lambda parameter in Shiihara et al 2008 Modelling Simul. Mater. Sci. Eng. 16 035004.

Definition at line 238 of file mix.F90.

precondition

logical mix_oct_m::mix_t::precondition

private

Use older (presumably not working) preconditioning.

Definition at line 239 of file mix.F90.

preconditioner

type(nl_operator_t) mix_oct_m::mix_t::preconditioner

private

Untested (presumably not working) implementation of preconditioning, as defined by.

Definition at line 240 of file mix.F90.

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The documentation for this type was generated from the following file:

• scf/mix.F90