Description Usage Arguments Value Examples
Gaussian atom
1  atom_gauss(x, a, x0 = 0, Z = 1, B = 0, k = ksigma)

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:

A vector of length equal to the length of vector x, with values equal to the evaluated gaussian atom.
1 2 3 4 5 6 7  # Carbon gaussian atom in the middle of a cell
a < 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))

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