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qp2/src/fci/fci.irp.f
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64 lines
2.1 KiB
Fortran

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
write(json_unit,json_array_open_fmt) 'fci'
double precision, allocatable :: Ev(:),PT2(:)
allocate(Ev(N_states), PT2(N_states))
if (do_pt2) then
call run_stochastic_cipsi(Ev,PT2)
else
call run_cipsi
endif
write(json_unit,json_dict_uopen_fmt)
write(json_unit,json_dict_close_fmtx)
write(json_unit,json_array_close_fmtx)
call json_close
else
PROVIDE mo_two_e_integrals_in_map pt2_min_parallel_tasks
call run_slave_cipsi
endif
end