mulliken_population_analysis Subroutine

public subroutine mulliken_population_analysis(a, b, f, output, d_given)

Mulliken atomic population analysis Ref) Mulliken, JCP 23, 1833 (1955)

                 N_basis

N(i;j) = N(i) c_ij SUM c_ik S_jk ...... Eq. (6') in Mulliken55 k=1

where nonzero S_jj must be included in Eq. (6'). Then the population of each AO is evaluated by

      N_MO

N(j) = SUM N(i;j) ...... Eq. (7) in Mulliken i=1

Arguments

Type IntentOptional Attributes Name
type(atom_set), intent(in) :: a(:)
type(basis), intent(in) :: b
type(wf_data), intent(in) :: f
integer, intent(in) :: output
real(kind=long), optional :: d_given(b%n_basis,b%n_basis)