DIPELM  2.0
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.