Programs

The program *display_density* is used to display a surface of constant
charge density for an open shell ion, which is described by a single ion property file.
In addition, also, the spin-, orbital moment, total magnetic moment and orbital current
densities can be displayed.

**display_density csomj [-p i j k-div] [-S-L-M] mcphas.sipf T Ha Hb Hc**

c ... calculate chargedensity s ... calculate spindensity o ... calculate angular orbital momentum density m ... calculate magnetic moment density j ... calculate currentdensity optional p i j k ... calculate projection of spin/orbital/current/magnetic moment density along direction i j k, e.g. 0 0 1 optional -div ... calculate divergence of spin/orbital/current/magnetic moment density optional -S ... show arrow indicating spin optional -L ... show arrow indicating orbital angular momentum optional -M ... show arrow indicating magnetic moment - crystal field parameters Blm should be read from a standard mcphas single ion property file mcphas.sipf - given is temperature T[K] and magnetic effective field H[T] options: if T<0 then no thermal boltzmann distribution is taken the statistical probability of each CF state has to be entered by hand. example: display_density c Pr3p.sipf 2 0 0 1 ...calculates the charge density using crystal field from Pr3p.sipf at T=2K and H=(0,0,1) Tesla

Note: if T0, then no thermal Boltzmann distribution is taken - the statistical probability of each CF state has to be entered by hand.

For the calculation of the charge density the formula are used as given in
appendix L.
Spin-, Moment- and Currentdensities
currently only available in combination with module *ic1ion*.
Formalism based on [48,42,49].

Technical information: the program *display_density* is actually a script which
calls *densplt*
(a program with the same arguments as *display_density*
which calculates the iso surfaces and stores
it in format for the java based graphic program *javaview* and
also as a grid. The way in which this is done is controlled by
the parameter file *results/graphic_parameters.set*
.... in order to display the results graphically the following java
programs are called:

javaview results/densplt.jvx displaycontour 2 3 4 results/densplti.grid displaycontour 1 3 4 results/denspltj.grid displaycontour 1 2 4 results/denspltk.grid

Note on javaview: You can create also several plots (for instance for different temperatures) and store these in a sequence such as densplt.1.jvx, densplt.2.jvx, ... animate the view of 4 jvx files by typing: java javaview model=densplt.*.jvx Animation.LastKey=4

Martin Rotter 2017-01-10