4 #include <blitz/array.h>
7 #include "SymmetryOperations.h"
9 #include "Interactions.h"
21 Interactions interactions
;
22 double dft_energy
; // to be read in from structure ini file... if not present -> new structure!!
23 vector
<double> adsorbate_on_site_energies
; // to be determined from ini file ... assigning: adsorbate_on_site_energy(CO) = etc.
24 // Cluster_Expansion cluster_expansion; // this is the data object to store the algebraic sum which is a combination of
25 // number_of_CO * adsorbate_on_site_energy(CO) + interaction(1).energy *
26 // interaction(1).multiplicity ... etc.
28 // Structure(): name(""), lattice(), interactions(), dft_energy(0) { };
30 double getEnergy(void);
34 class Structures
: public vector
<Structure
> {
35 // anything needed here?
37 // methode: new_structure()
38 // und dann je nach parameter: random.. oder alles an CO positionen durchprobieren etc..
39 // oder vielleicht sogar per input file einlesen...
45 #endif /*STRUCTURE_H_*/