Programs display_density - display of the charge- spin- moment- current- density of a single ion

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 c$\vert$s$\vert$o$\vert$m$\vert$j [-p i j k$\vert$-div] [-S$\vert$-L$\vert$-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.
               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 T$<$0, 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