atom_gauss(x, a, x0 = 0, Z = 1, B = 0, k = ksigma)
Arguments
x
Point in the 1D cell at which this function is calculated.
a
A real number. The width of the unit cell in which the gaussian
atom is placed.
x0
A real number. The point corresponding to the atom's peak.
Z
An integer number. Z is the atomic number of the atom (Z(H)=1,
Z(He)=2,Z(Li)=3,Z(B)=4, etc).
B
A real number. This is the B factor characterizing the atom's
thermal agitation. It is given as B=8*pi^2*U, where U is the variance
of the position of the atoms' nucleus around the equilibrium position.
k
A real number. It controls the standard deviation of the
gaussian function describing the atom and, thus, the shape of the
associated peak. The standard deviation sigma is given by:
sigma = k * sqrt(Z)
Value
A vector of length equal to the length of vector x, with
values equal to the evaluated gaussian atom.
# NOT RUN {# Carbon gaussian atom in the middle of a cella <- 10
x0 <- 5
Z <- 6
x <- seq(0,a,length=1000)
rho <- atom_gauss(x,a,x0,Z)
plot(x,rho,type="l",xlab="x",ylab=expression(rho))
# }