2019-01-25 11:39:31 +01:00
|
|
|
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`
|
2019-01-29 15:40:00 +01:00
|
|
|
! * abs(|PT2|) less than :option:`perturbation pt2_max`
|
2019-01-25 11:39:31 +01:00
|
|
|
!
|
|
|
|
|
! 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
|
2019-01-29 15:40:00 +01:00
|
|
|
! :ref:`cis` or :ref:`cisd` guess wave functions, eventually in
|
2019-01-25 11:39:31 +01:00
|
|
|
! 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
|
|
|
|
|
|
2023-04-24 00:50:07 +02:00
|
|
|
write(json_unit,json_array_open_fmt) 'fci'
|
|
|
|
|
|
2023-10-06 11:28:20 +02:00
|
|
|
double precision, allocatable :: Ev(:),PT2(:)
|
2023-10-12 16:15:17 +02:00
|
|
|
allocate(Ev(N_states), PT2(N_states))
|
2019-01-25 11:39:31 +01:00
|
|
|
if (do_pt2) then
|
2023-10-06 11:28:20 +02:00
|
|
|
call run_stochastic_cipsi(Ev,PT2)
|
2019-01-25 11:39:31 +01:00
|
|
|
else
|
|
|
|
|
call run_cipsi
|
|
|
|
|
endif
|
|
|
|
|
|
2023-04-24 00:50:07 +02:00
|
|
|
write(json_unit,json_dict_uopen_fmt)
|
|
|
|
|
write(json_unit,json_dict_close_fmtx)
|
|
|
|
|
write(json_unit,json_array_close_fmtx)
|
|
|
|
|
call json_close
|
|
|
|
|
|
2019-01-25 11:39:31 +01:00
|
|
|
else
|
2021-04-27 00:35:18 +02:00
|
|
|
PROVIDE mo_two_e_integrals_in_map pt2_min_parallel_tasks
|
2019-01-25 11:39:31 +01:00
|
|
|
|
2019-03-13 14:40:45 +01:00
|
|
|
call run_slave_cipsi
|
2019-01-25 11:39:31 +01:00
|
|
|
|
|
|
|
|
endif
|
|
|
|
|
end
|
