mulliken_population Subroutine

public subroutine mulliken_population(a, b, f, pop, dmatrix)

mulliken population analysis

Arguments

Type IntentOptional Attributes Name
type(atom_set), intent(in) :: a(:)
type(basis), intent(in) :: b
type(wf_data), intent(in) :: f
real(kind=long), intent(out) :: pop(size(a,1))
real(kind=long), intent(in), optional :: dmatrix(b%n_basis,b%n_basis)