%       Copyright (c) 2000 Bruce Ravel
%       Permission is granted to copy, distribute and/or modify this
%       document under the terms of the GNU Free Documentation License,
%       Version 1.0 or any later version published by the Free Software
%       Foundation; with the Invariant Sections being "EXAFS Analysis
%       Using FEFF and FEFFIT, Part 1: Presentation", "EXAFS Analysis
%       Using FEFF and FEFFIT, Part 2: Commentary", and all related
%       analysis examples, with no Front-Cover Texts, and with no
%       Back-Cover Texts.  A copy of the license is included in the
%       section entitled "GNU Free Documentation License".
% 
% 
% This file (and all files associated with `EXAFS Analysis Using FEFF
% and FEFFIT') are free documentation; you can redistribute it and/or
% modify it under the terms of the GNU Free Documentation License as
% published by the Free Software Foundation; either version 1, or (at
% your option) any later version.
% 
% You should have received a copy of the GNU Free Documentation License
% along with `EXAFS Analysis Using FEFF and FEFFIT'; see the file
% COPYING.  If not, write to the Free Software Foundation, 675
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% Permission is granted to make and distribute verbatim copies of this
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%% This file parameterizes the expansion coefficient and all sigma^2
%% in terms of temperature.  This is useful for a multiple data set
%% fit involving data at several temepratures.  
%%
%% The expansion coefficient is assumed to be linear, thus eta is
%% defined as a line.  The sigma^2 values are all found using the
%% Einstein function.  Reduced masses are explicitly calcultad and the
%% eins2 function is used to avoid mistakes with the MS paths.  See
%% Appendix A of the notes.pdf document. This is only necessary for
%% the paths at the Ti-Ti distance, the eins function could be used
%% elsewhere.  But I used the eins2 function everywhere just for
%% consistency and to show of feffit's math expressions.


%%% lattice constant

guess	eta0		0.0
guess	deleta		0.00001
set	eta		eta0 + deleta*temp
set	eta_ti		eta
set	eta_eu		eta

set	mass_o		15.9994
set	mass_ti		47.88
set	mass_eu		151.96


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%% titanium parameters

set	amp_ti		0.93

guess	e0o_ti		-3.680		! average of four temperatures
guess	e0eu_ti		e0o		! consistent with e0o
guess	e0ti_ti		3.823		! average of four temperatures

set	eio_ti		0.0	
set	eiti_ti		0.0

set	thdti_ti	0.0

				%%% titanium edge DWFs
					%% Ti-O
guess	thetao_ti	489
set	rmass_tio	1 / ( (1/mass_o) + (1/mass_ti) )
set	sigo_ti		eins2(temp, thetao_ti, rmass_tio)

					%% Ti-Eu = Eu-Ti
guess	thetaeu_ti	266
set	rmass_tieu	1 / ( (1/mass_eu) + (1/mass_ti) )
set	sigeu_ti	eins2(temp, thetaeu_ti, rmass_tieu)

					%% Ti-Ti
guess	thetati_ti	323
guess	offti_ti
set	rmass_titi	1 / ( (1/mass_ti) + (1/mass_ti) )
set	sigti_ti	eins2(temp, thetati_ti, rmass_titi) + offti_ti

					%% Ti-Ofar
guess	thetaofar_ti	500
set	rmass_tiofar	1 / ( (1/mass_o) + (1/mass_ti) )
set	sigofar_ti	eins2(temp, thetaofar_ti, rmass_tiofar)

					%% mcmaster corrections
set	sigmm_ti	0.00093
set	qrtmm_ti	0.00000165


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%% europium parameters

set	amp_eu			0.95

guess	e0o_eu			0.0
guess	e0ti_eu			0.0
guess	e0eu_eu			0.0

set	eio_eu			0.0
guess	eiti_eu			0.0
set	eieu_eu			0.0


				%%% europium edge DWFs
					%% Eu-O
guess	thetao_eu	500
guess	offo_eu		0
set	rmass_euo	1 / ( (1/mass_o) + (1/mass_eu) )
set	sigo_eu		eins2(temp, thetao_eu, rmass_euo) + offo_eu

					%% Eu-Ti = Ti-Eu
set	sigti_eu	sigeu_ti

					%% Eu-Eu
set	thetaeu_eu	171
set	rmass_eueu	1 / ( (1/mass_eu) + (1/mass_eu) )
set	sigeu_eu	eins2(temp, thetaeu_eu, rmass_eueu) + 0.005

					%% mcmaster correction
set	sigmm_eu	0.00068



!!&& Local Variables:
!!&& input-out-path: "fits/"
!!&& input-feff-path: "feff/"
!!&& input-data-path: "data/"
!!&& input-program-name: "feffit"
!!&& End:
%# Input-mode Time-stamp: <2000/04/24 11:58:15 bruce>