Namelist: &smooth

Runs one of three different smoothing routines. More...

Variables
integer	ismooth = 0
	Controls smoothing. More...
real(idp)	eleft = 0.1_idp
	Start point for smoothing (Hartree) More...
real(idp)	ewidth = 0
	Width of smoothing filter (Hartree), <=0 for auto. More...
real(idp)	deltae = 0.001_idp
	Integration step size. More...
integer	pol_order = 5
	Polynomial order for least squares fit. More...
integer, dimension(maxprop_par)	lu_smoothed_pw_dipoles = 0
	File units for output of smoothed dipoles. More...
integer, dimension(maxprop_par)	nset_smoothed_pw_dipoles = 0
	Set number on lu_smoothed_pw_dipoles. More...
character(len=11)	format_smoothed_pw_dipoles = 'FORMATTED'
	Format of the output smoothed dipoles. More...

Detailed Description

Runs one of three different smoothing routines.

Variable Documentation

deltae

real(idp) deltae = 0.001_idp

Integration step size.

eleft

real(idp) eleft = 0.1_idp

Start point for smoothing (Hartree)

ewidth

real(idp) ewidth = 0

Width of smoothing filter (Hartree), <=0 for auto.

format_smoothed_pw_dipoles

character(len=11) format_smoothed_pw_dipoles = 'FORMATTED'

Format of the output smoothed dipoles.

ismooth

integer ismooth = 0

Controls smoothing.

• 0 = No smoothing
• 1 = Gaussian smoothing (no interpolation)
• 2 = Gaussian smoothing (with interpolation)
• 3 = Least squares fit

lu_smoothed_pw_dipoles

integer, dimension(maxprop_par) lu_smoothed_pw_dipoles = 0

File units for output of smoothed dipoles.

nset_smoothed_pw_dipoles

integer, dimension(maxprop_par) nset_smoothed_pw_dipoles = 0

Set number on lu_smoothed_pw_dipoles.

pol_order

integer pol_order = 5

Polynomial order for least squares fit.