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qp2/plugins/local/fci_tc_bi/fci_tc_bi_ortho.irp.f

110 lines
2.9 KiB
Fortran

! ---
program fci_tc_bi
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
implicit none
my_grid_becke = .True.
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
pruning = -1.d0
touch pruning
! pt2_relative_error = 0.01d0
! touch pt2_relative_error
call run_cipsi_tc()
end
! ---
subroutine run_cipsi_tc()
implicit none
if (.not. is_zmq_slave) then
PROVIDE psi_det psi_coef mo_bi_ortho_tc_two_e mo_bi_ortho_tc_one_e
if((elec_alpha_num+elec_beta_num) .ge. 3) then
if(three_body_h_tc) then
call provide_all_three_ints_bi_ortho()
endif
endif
FREE int2_grad1_u12_ao int2_grad1_u12_ao_t int2_grad1_u12_ao_transp
FREE int2_grad1_u12_bimo_transp
write(json_unit,json_array_open_fmt) 'fci_tc'
if(do_pt2) then
call run_stochastic_cipsi()
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_bi_ortho_tc_one_e mo_bi_ortho_tc_two_e pt2_min_parallel_tasks
if((elec_alpha_num+elec_beta_num) .ge. 3) then
if(three_body_h_tc) then
call provide_all_three_ints_bi_ortho()
endif
endif
FREE int2_grad1_u12_ao int2_grad1_u12_ao_t int2_grad1_u12_ao_transp
FREE int2_grad1_u12_bimo_transp
call run_slave_cipsi
endif
end