110 lines
2.9 KiB
Fortran
110 lines
2.9 KiB
Fortran
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! ---
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program fci_tc_bi
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BEGIN_DOC
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! Selected Full Configuration Interaction with stochastic selection
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! and PT2.
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!
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! This program performs a |CIPSI|-like selected |CI| using a
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! stochastic scheme for both the selection of the important Slater
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! determinants and the computation of the |PT2| correction. This
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! |CIPSI|-like algorithm will be performed for the lowest states of
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! the variational space (see :option:`determinants n_states`). The
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! |FCI| program will stop when reaching at least one the two following
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! conditions:
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!
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! * number of Slater determinants > :option:`determinants n_det_max`
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! * abs(|PT2|) less than :option:`perturbation pt2_max`
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!
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! The following other options can be of interest:
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!
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! :option:`determinants read_wf`
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! When set to |false|, the program starts with a ROHF-like Slater
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! determinant as a guess wave function. When set to |true|, the
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! program starts with the wave function(s) stored in the |EZFIO|
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! directory as guess wave function(s).
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!
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! :option:`determinants s2_eig`
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! When set to |true|, the selection will systematically add all the
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! necessary Slater determinants in order to have a pure spin wave
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! function with an |S^2| value corresponding to
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! :option:`determinants expected_s2`.
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!
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! For excited states calculations, it is recommended to start with
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! :ref:`cis` or :ref:`cisd` guess wave functions, eventually in
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! a restricted set of |MOs|, and to set :option:`determinants s2_eig`
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! to |true|.
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!
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END_DOC
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implicit none
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my_grid_becke = .True.
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PROVIDE tc_grid1_a tc_grid1_r
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my_n_pt_r_grid = tc_grid1_r
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my_n_pt_a_grid = tc_grid1_a
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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pruning = -1.d0
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touch pruning
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! pt2_relative_error = 0.01d0
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! touch pt2_relative_error
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call run_cipsi_tc()
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end
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! ---
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subroutine run_cipsi_tc()
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implicit none
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if (.not. is_zmq_slave) then
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PROVIDE psi_det psi_coef mo_bi_ortho_tc_two_e mo_bi_ortho_tc_one_e
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if((elec_alpha_num+elec_beta_num) .ge. 3) then
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if(three_body_h_tc) then
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call provide_all_three_ints_bi_ortho()
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endif
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endif
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FREE int2_grad1_u12_ao int2_grad1_u12_ao_t int2_grad1_u12_ao_transp
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FREE int2_grad1_u12_bimo_transp
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write(json_unit,json_array_open_fmt) 'fci_tc'
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if(do_pt2) then
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call run_stochastic_cipsi()
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else
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call run_cipsi()
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endif
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write(json_unit,json_dict_uopen_fmt)
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write(json_unit,json_dict_close_fmtx)
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write(json_unit,json_array_close_fmtx)
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call json_close
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else
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PROVIDE mo_bi_ortho_tc_one_e mo_bi_ortho_tc_two_e pt2_min_parallel_tasks
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if((elec_alpha_num+elec_beta_num) .ge. 3) then
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if(three_body_h_tc) then
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call provide_all_three_ints_bi_ortho()
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endif
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endif
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FREE int2_grad1_u12_ao int2_grad1_u12_ao_t int2_grad1_u12_ao_transp
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FREE int2_grad1_u12_bimo_transp
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call run_slave_cipsi
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endif
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end
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