DIPELM
2.0
|
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... | |
Runs one of three different smoothing routines.
real(idp) deltae = 0.001_idp |
Integration step size.
real(idp) eleft = 0.1_idp |
Start point for smoothing (Hartree)
real(idp) ewidth = 0 |
Width of smoothing filter (Hartree), <=0 for auto.
character(len=11) format_smoothed_pw_dipoles = 'FORMATTED' |
Format of the output smoothed dipoles.
integer ismooth = 0 |
Controls smoothing.
integer, dimension(maxprop_par) lu_smoothed_pw_dipoles = 0 |
File units for output of smoothed dipoles.
integer, dimension(maxprop_par) nset_smoothed_pw_dipoles = 0 |
Set number on lu_smoothed_pw_dipoles.
integer pol_order = 5 |
Polynomial order for least squares fit.