atom_gauss: Gaussian atom In crone: Structural Crystallography in 1d

Gaussian atom

Usage

 `1` ```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.

Examples

 ```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)) ```

crone documentation built on Aug. 24, 2019, 5:03 p.m.