/scratch.ssd/codes/ukrmol-out-git/source/dipelm/dipelm_smooth.f90 File Reference

Modules
module	dipelm_smooth
	Dipole smoothing routines.

Functions/Subroutines
real(idp) function	dipelm_smooth::energy_dependent_width (ek, eleft, eright)
	Energy-dependent Gaussian smoothing width.
subroutine	dipelm_smooth::sigma2i (e, estart, escat, escat2, is, limits)
real(kind=idp) function	dipelm_smooth::sigma (e)
subroutine	dipelm_smooth::binary_search (arr, val, lr, i)
subroutine	dipelm_smooth::least_squares (pol_order, istart_point, iend_point, x_points, y_points)
real(kind=idp) function	dipelm_smooth::gaussian (e, ep, sigma_e)

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