9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-05 04:53:38 +01:00
qp2/src/fci_tc_bi/fci_tc_bi_ortho.irp.f
2023-02-07 17:28:11 +01:00

86 lines
2.4 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
my_grid_becke = .True.
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
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
! ---
if (do_pt2) then
call run_stochastic_cipsi
else
call run_cipsi
endif
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
! ---
call run_slave_cipsi
endif
end