implementation of getEnergy()
[cluster_expansion.git] / interactions.ini
blob47a75f47d0a6998e680afa0585fddf6c1dbba200
1 ; Input file for the description of the set of interaction parameters to search for at the given surface
2 ; configuration
3 ; Keywords must be "pair", "trio", "quattro", "quinto" for the different interaction types
5 ; Pair_Interaction_Parameters: Vp1, Vp2, Vp2across, Vp3, Vp4, Vp4across, Vp5, Vp5across, Vp6
8 [Interactions]
9 pair = 0.5/0, Vp1
10 pair = 0.5/0.5, Vp2
11 pair = 0.5/0.5, Vp2_across
13 ; Trio Interaction Parameters: Vtr, Vtr112, Vtr112across, Vtr2, Vtr2across, Vtr22across3, Vtr214, Vtr214across,
14 ; Vtr3, Vtr13, Vtr335, Vtr335across, Vtr223across, Vtr134, Vtr237, Vtr237across
16 trio = 0.5/0, 0.5/0.5, Vtr1
17 trio = 0.5/0.5, 0/0.5, Vtr112
18 trio = 0.5/0.5, 0/0.5
19 trio = 0.5/0.5, 0/0.5, Vtr223acc
21 ;trio =
23 ;quattro =
25 ;quinto =