auto_active_space Subroutine

public subroutine auto_active_space(occ, lc1, lc2, s12, active_space, ncore)

from an occupation occ and a new, LC1, and old, LC2, orbital set plus given basis set overlap matrix S12 return the orbital indices that are involved in the changes/rotations of orbitals Ncore is the number of core orbitals

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: occ(:)
real(kind=long), intent(in) :: lc1(:,:)
real(kind=long), intent(in) :: lc2(:,:)
real(kind=long), intent(in) :: s12(:,:)
integer, intent(out), allocatable :: active_space(:)
integer, intent(in), optional :: ncore