Resolve "Remove atoms from base calculator"
Now the configuration manager is responsible for the configuration being sampled.
changes
-
added atoms property to configuration manager
-
renamed to
get_swap_state
,get_flip_state
. Other name suggestions are welcome. -
let
get_swap_state
andget_flip_state
return the much more usable formatindices : List[int], elements: List[int]
. This format can go directly toupdate_occupation(indices, elements)
-
add a new method in base_ensemble
get_property_change(indices, elements) ->float
that takes this input and give you the calculators property difference of new - old state.
Closes #185 (closed)