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