Description Usage Arguments Details Value Note Examples
Analytically broaden the PDF using Gaussians
1 |
pdfob |
A list with elements |
sigma |
numeric vector which, if not |
delta, n |
numerics describing the correlation parameters n and δ for thermal atomic displacements; see details. |
nAtomTypes |
number of different types of atoms in the particle. |
The correlated atomic displacement parameter for the atoms μ and ν is calculated as
σ^2_{μ, ν} = (σ^2_{μ} + σ^2_{ν} ) [ 1 - \frac{δ}{r^n}].
A list with elements r
and gr
that
represent distances and values of the PDF, respectively.
This routine can be a faster way to account for thermal displacements than displacePart
.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 | ## simulate particle
Cu1 <- createAtom("Cu", sigma=0.012)
Cu2 <- createAtom("Cu", sigma=0.008)
part <- simPart(atoms=list(Cu1), atomsShell=list(Cu2), r=20,
rcore=16, latticep=4.08, latticepShell=3.89)
## use a stochastic model for displacements
partx <- displacePart(part, sigma=attributes(part)$sigma)
gr1 <- calcPDF(partx, maxR=40)
## use analytical broadening
gr2 <- calcPDF(part, maxR=40)
gr2 <- broadPDF(gr2, sigma=attributes(part)$sigma, nAtomTypes=2)
# plot PDFs calculated using both methods
matplot(gr1$r, cbind(gr1$gr, gr2$gr), type="l", lty=1, lwd=1:2)
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