QuantumPackage/src/fci/fci.irp.f

program fci
  implicit none
  BEGIN_DOC
  ! Selected Full Configuration Interaction with stochastic selection
  ! and PT2.
  !
  ! This program performs a |CIPSI|-like selected |CI| using a
  ! stochastic scheme for both the selection of the important Slater
  ! determinants and the computation of the |PT2| correction. This
  ! |CIPSI|-like algorithm will be performed for the lowest states of
  ! the variational space (see :option:`determinants n_states`). The
  ! |FCI| program will stop when reaching at least one the two following
  ! conditions:
  !
  ! * number of Slater determinants > :option:`determinants n_det_max`
  ! * abs(|PT2|) less than :option:`perturbation pt2_max`
  !
  ! The following other options can be of interest:
  !
  ! :option:`determinants read_wf`
  !   When set to |false|, the program starts with a ROHF-like Slater
  !   determinant as a guess wave function. When set to |true|, the
  !   program starts with the wave function(s) stored in the |EZFIO|
  !   directory as guess wave function(s).
  !
  ! :option:`determinants s2_eig`
  !   When set to |true|, the selection will systematically add all the
  !   necessary Slater determinants in order to have a pure spin wave
  !   function with an |S^2| value corresponding to
  !   :option:`determinants expected_s2`.
  !
  ! For excited states calculations, it is recommended to start with
  ! :ref:`cis` or :ref:`cisd` guess wave functions, eventually in
  ! a restricted set of |MOs|, and to set :option:`determinants s2_eig`
  ! to |true|.
  !
  END_DOC

  if (.not.is_zmq_slave) then
    PROVIDE psi_det psi_coef mo_two_e_integrals_in_map

    if (do_pt2) then
      call run_stochastic_cipsi
    else
      call run_cipsi
    endif

  else
    PROVIDE mo_two_e_integrals_in_map

   !call run_slave_cipsi

  endif
end