| commit | 3ceef8683906d6746a8be6f208c099b32a350c78 | |
| author | rieger <rieger@fhi-berlin.mpg.de> | |
| Thu, 22 May 2008 14:29:41 +0000 (22 16:29 +0200) | ||
| committer | rieger <rieger@fhi-berlin.mpg.de> | |
| Thu, 22 May 2008 14:29:41 +0000 (22 16:29 +0200) | ||
| tree | 4af6fdf9a41ec3d1f0a074ce499cf297469e5c75 | treesnapshot (tar.gz zip) |
| parent | c2564c92e60d6cc163621867d45d1f8685c03eeb | commitdiff |
added Structure.h file for Structure data structure
since the cluster expansion will have to work with several different structures, each described by a seperate structure.ini file and with a common set of interactions, described by the interactions.ini file, a data structure is introduced which can store all relevant information of a single structure, i.e. lattice, interactions, energy, the sum representing the cluster expansion for it.
since the cluster expansion will have to work with several different structures, each described by a seperate structure.ini file and with a common set of interactions, described by the interactions.ini file, a data structure is introduced which can store all relevant information of a single structure, i.e. lattice, interactions, energy, the sum representing the cluster expansion for it.
| Structure.h | [new file with mode: 0644] | blob |