dyn_S2_expval_exc Function

public pure function dyn_S2_expval_exc(nI, exc) result(res)

Evaluates

is connected to via the excitation exc.

Note that the sign in front of the off-diagonal elements is always +1 if we assume the NECI order of spin orbitals.

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: nI(:)

The bra Slater determinant in nI format.

class(Excitation_t), intent(in) :: exc

An excitation.

Return Value real(kind=dp)


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