| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | nI(NEl) | |||
| integer, | intent(in) | :: | HFDet(NEl) |
HElement_t(dp) function GetH0Element4(nI, HFDet) ! Returns the matrix element of the unperturbed Hamiltonian, ! which is just the sum of the eigenvalues of the occupied ! orbitals and the core energy. ! HOWEVER, this routine is *SLOWER* than the GetH0Element3 ! routine, and should only be used if you require this ! without reference to the fock eigenvalues. ! This is calculated by subtracting the required two electron terms ! from the diagonal matrix elements. integer, intent(in) :: nI(NEl), HFDet(NEl) HElement_t(dp) :: hel hel = SumFock(nI, HFDet) GetH0Element4 = hel + ECore end function GetH0Element4