| excit.F90 | However, when the excitmat is returned, all elements refer to ORBITALS, NOT INDICES.*
IC should be 1 or 2, depending on whether it is a double or single excitation
Single excitations should just have ExcitMat(1,1) and ExcitMat(2,1) with orbital
information.
The algorithm could be improved for double excitations by only searching through the
determinant once, reducing it from an O[2N] to O[N] operation, though would be a little
more fiddly…
[W.D. 11.12.2017]:
never thought to touch this part of the code ever.. but we need triple excitations
now too.. so adapt this functionality here.., since this function is
unfortunately called in too many parts of the code.. |