Experimental Observable Options - Revision history

Tigany Zarrouk at 14:53, 22 March 2026

2026-03-22T14:53:56Z

Tigany Zarrouk at 14:53, 22 March 2026

2026-03-22T14:53:14Z

Tigany Zarrouk at 14:52, 22 March 2026

2026-03-22T14:52:36Z

Tigany Zarrouk at 14:52, 22 March 2026

2026-03-22T14:52:07Z

Tigany Zarrouk at 14:50, 22 March 2026

2026-03-22T14:50:35Z

Tigany Zarrouk: Created page with "Options for predicting experimental observables are found below. Currently implemented observables are pair distribution functions, powder x-ray diffraction, powder neutron..."

2026-03-22T14:39:59Z

Created page with "Options for predicting experimental observables are found below. Currently implemented observables are pair distribution functions, powder x-ray diffraction, powder neutron..."

New page

Options for predicting experimental observables are found below.

Currently implemented observables are pair distribution functions, powder x-ray diffraction, powder neutron diffraction and x-ray photoelecton spectra.

@@ Line 40: / Line 40: @@
 write_structure_factor      = .true.     # -> Write out structure factors
-do_xps = .true.                          # Do x-ray photoelectron spectroscopy (XPS) prediction
+do_xps = .true.                          # Do x-ray photoelectron spectroscopy (XPS)
-                                          # if a model has been specified in the .gap file
+                                          # prediction if a model has been specified
 xps_e_min = 280.                         # -> Minimum of range for XPS prediction
 xps_e_max = 300.                         # -> Maximum of range for XPS prediction
 xps_n_samples = 301                      # -> Number of samples for XPS prediction
 </pre>

@@ Line 40: / Line 40: @@
 write_structure_factor      = .true.     # -> Write out structure factors
-do_xps = .true.                          # Do x-ray photoelectron spectroscopy (XPS) prediction if
+do_xps = .true.                          # Do x-ray photoelectron spectroscopy (XPS) prediction
-                                          # a model has been specified in the .gap file
+                                          # if a model has been specified in the .gap file
-xps_e_min = 280.                         # Minimum of range for XPS prediction
+xps_e_min = 280.                         # -> Minimum of range for XPS prediction
-xps_e_max = 300.                         # Maximum of range for XPS prediction
+xps_e_max = 300.                         # -> Maximum of range for XPS prediction
-xps_n_samples = 301                      # Number of samples for XPS prediction
+xps_n_samples = 301                      # -> Number of samples for XPS prediction
 </pre>

@@ Line 36: / Line 36: @@
                                           #    (sin(pi r / r_cut)/(pi r / r_cut)) in the fourier
                                           #    transform of pdf to minimize high frequency
-                                          #    artifacts resulting from the finite range Fourier
+                                          #    artifacts resulting from the finite range
-                                          #    transform.
+                                          #    Fourier transform.
 write_structure_factor      = .true.     # -> Write out structure factors

@@ Line 40: / Line 40: @@
 write_structure_factor      = .true.     # -> Write out structure factors
-do_xps = .true.
+do_xps = .true.                          # Do x-ray photoelectron spectroscopy (XPS) prediction if
-xps_e_min = 280.
+                                         # a model has been specified in the .gap file
-xps_e_max = 300.
+xps_e_min = 280.                         # Minimum of range for XPS prediction
-xps_n_samples = 301
+xps_e_max = 300.                         # Maximum of range for XPS prediction
 </pre>

← Older revision		Revision as of 14:50, 22 March 2026
Line 1:		Line 1:
	Options for predicting experimental observables are found below.		Options for predicting experimental observables are found below.

−	Currently implemented observables are pair distribution functions, powder x-ray diffraction, powder neutron diffraction and x-ray ~~photoelecton~~ spectra.	+	Currently implemented observables are pair distribution functions, powder x-ray diffraction, powder neutron diffraction and x-ray photoelectron spectra.
		+
		+	<pre>
		+	do_xrd = .true. # Do X-Ray diffraction prediction
		+	q_range_min = 1.0 # -> Range for the XRD/structure factor
		+	# calculation: q = 4 pi sin( theta )
		+	# / lambda, where theta is the half
		+	# angle of diffraction
		+	q_range_max = 10.0 # -> Range - " -
		+	write_xrd = .true. # -> Write out xrd pattern
		+	xrd_output = 'q*F(q)' # -> Output the XRD pattern as the direct
		+	# Fourier transform of G(r), the reduced
		+	# PDF (this can be 'F(q)'/'i(q)' or
		+	# the full xrd intensity 'xrd')
		+
		+	do_pair_distribution = .true. # Calculate the XRD from the pair
		+	# distribution function, so it scales
		+	# linearly with the number of atoms
		+	pair_distribution_kde_sigma = 0.1 # -> Use Gaussian Kernel Density Estimate
		+	# of width 0.1A to smooth out,
		+	# accounting for thermal broadening
		+	pair_distribution_partial = .true. # -> Calculate partial pair-distribution functions
		+	pair_distribution_rcut = 10.6 # -> Cutoff partial pair distribution
		+	r_range_min = 0.1 # -> Range for the PDF calculation
		+	r_range_max = 10.0 # -> Range - " -
		+	write_pair_distribution = .true. # -> Write out pair distribution functions
		+
		+	do_structure_factor = .true. # Use (raw, non-scattering factor corrected)
		+	# (partial) structure factor(s) for calculations
		+	structure_factor_from_pdf = .true. # -> Fourier transform the pair distribution
		+	# functions to obtain the uncorrected structure
		+	# factors, which when corrected give the XRD pattern.
		+	structure_factor_window = .true. # -> Use a multiplicative "windowing" function
		+	# (sin(pi r / r_cut)/(pi r / r_cut)) in the fourier
		+	# transform of pdf to minimize high frequency
		+	# artifacts resulting from the finite range Fourier
		+	# transform.
		+	write_structure_factor = .true. # -> Write out structure factors
		+
		+	do_xps = .true.
		+	xps_e_min = 280.
		+	xps_e_max = 300.
		+	xps_n_samples = 301
		+	</pre>