Computes the Boltzmann term and its derivative. More...

Functions/Subroutines
real(wp) function	fnl (x, steric_w)

real(wp) function	derfnl (x, steric_w)

elemental real(wp) function	capexp (x)

subroutine	init_nonlinear (lineq, lam, t, n, q, c, has_stw, expcap_in, ntrl_method)
	initialise non-linear module data More...

subroutine	set_debye_length (eq_type)
	set the inverse square of Debye length with the used More...

subroutine	free_nonlinear

Variables
integer, save	nion
	number of ion types More...

real(wp), save	lambda

real(wp), save	temp

real(wp), save	kappa2

real(wp), save	expcap

real(wp), save	beta

real(wp), dimension(:), allocatable, save	qion
	ions charges; array of dimension (nion) More...

real(wp), dimension(:), allocatable, save	cion_in
	the input concentrations More...

real(wp), dimension(:), allocatable, save	cion
	used concentrations, they might differ from cion_in if neutralisation by concentration shift is used More...

real(wp), dimension(:), allocatable, save	mu
	chemical potential * beta computed only if full PBE and full PBC More...

real(wp), dimension(:), allocatable, save	mu_prev
	previous chem pot, needed in convergence test; this is ugly ! More...

real(wp), parameter	max_expcap = 50.0_wp

logical	has_steric_weight = .false.
	true if steric_weight array is provided More...

real(wp), save	steric_weight_sum
	steric weight sum over the whole domain ( needed when using PBC) More...

real(wp), save	rho_sum = huge(0.0_wp)
	sum charge density over internal grid points. Needed in some neutralisations More...

integer, save	neutralisation_method
	neutralisation method More...

Detailed Description

Computes the Boltzmann term and its derivative.

uses capped exponential to avoid overflow

Lucian Anton

Todo:: Warn the user if the provided expcap is overruled by max_excap; should max_expcap be located in parameters module?

Function/Subroutine Documentation

◆ capexp()

elemental real(wp) function dl_mg_nonlinear_model::capexp ( real(wp), intent(in) x )

◆ derfnl()

real(wp) function dl_mg_nonlinear_model::derfnl	(	real(wp), intent(in)	x,
		real(wp), intent(in)	steric_w
	)

◆ fnl()

real(wp) function dl_mg_nonlinear_model::fnl	(	real(wp), intent(in)	x,
		real(wp), intent(in)	steric_w
	)

◆ free_nonlinear()

subroutine dl_mg_nonlinear_model::free_nonlinear

◆ init_nonlinear()

subroutine dl_mg_nonlinear_model::init_nonlinear	(	logical, intent(in)	lineq,
		real(wp), intent(in)	lam,
		real(wp), intent(in)	t,
		integer, intent(in)	n,
		real(wp), dimension(n), intent(in)	q,
		real(wp), dimension(n), intent(in)	c,
		logical, intent(in)	has_stw,
		real(wp), intent(in), optional	expcap_in,
		integer, intent(in), optional	ntrl_method
	)

initialise non-linear module data

◆ set_debye_length()

subroutine dl_mg_nonlinear_model::set_debye_length ( integer, intent(in) eq_type )

set the inverse square of Debye length with the used

Variable Documentation

◆ beta

real (wp), save dl_mg_nonlinear_model::beta

◆ cion

real(wp), dimension(:), allocatable, save dl_mg_nonlinear_model::cion

used concentrations, they might differ from cion_in if neutralisation by concentration shift is used

◆ cion_in

real (wp), dimension(:), allocatable, save dl_mg_nonlinear_model::cion_in

the input concentrations

◆ expcap

real (wp), save dl_mg_nonlinear_model::expcap

◆ has_steric_weight

logical dl_mg_nonlinear_model::has_steric_weight = .false.

true if steric_weight array is provided

◆ kappa2

real (wp), save dl_mg_nonlinear_model::kappa2

◆ lambda

real (wp), save dl_mg_nonlinear_model::lambda

◆ max_expcap

real(wp), parameter dl_mg_nonlinear_model::max_expcap = 50.0_wp

◆ mu

real (wp), dimension(:), allocatable, save dl_mg_nonlinear_model::mu

chemical potential * beta computed only if full PBE and full PBC

◆ mu_prev

real (wp), dimension(:), allocatable, save dl_mg_nonlinear_model::mu_prev

previous chem pot, needed in convergence test; this is ugly !

◆ neutralisation_method

integer, save dl_mg_nonlinear_model::neutralisation_method

neutralisation method

◆ nion

integer, save dl_mg_nonlinear_model::nion

number of ion types

◆ qion

real (wp), dimension(:), allocatable, save dl_mg_nonlinear_model::qion

ions charges; array of dimension (nion)

◆ rho_sum

real(wp), save dl_mg_nonlinear_model::rho_sum = huge(0.0_wp)

sum charge density over internal grid points. Needed in some neutralisations

◆ steric_weight_sum

real(wp), save dl_mg_nonlinear_model::steric_weight_sum

steric weight sum over the whole domain ( needed when using PBC)

◆ temp

real (wp), save dl_mg_nonlinear_model::temp

Functions/Subroutines

Variables