43 lines
623 B
Fortran
43 lines
623 B
Fortran
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! ---
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program tc_pt2_prog
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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_pt2_tc()
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end
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! ---
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subroutine run_pt2_tc()
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implicit none
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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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call tc_pt2()
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end
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! ---
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