calculate_dipole_gaussian_basis_set Subroutine

public subroutine calculate_dipole_gaussian_basis_set(env, atm, bas, first_bf_of_shell, dipole)

calculates dipole matrix elements

Arguments

Type IntentOptional Attributes Name
real(kind=long), intent(in) :: env(:)
integer, intent(in) :: atm(:,:)
integer, intent(in) :: bas(:,:)
integer, intent(in) :: first_bf_of_shell(:)
real(kind=long), intent(out) :: dipole(:,:,:)