2023-06-28 18:57:41 +02:00
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program print_tcscf_energy
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BEGIN_DOC
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! TODO : Put the documentation of the program here
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END_DOC
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implicit none
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print *, 'Hello world'
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my_grid_becke = .True.
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2023-07-02 21:49:25 +02:00
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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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2023-06-28 18:57:41 +02:00
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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call main()
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end
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! ---
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subroutine main()
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implicit none
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double precision :: etc_tot, etc_1e, etc_2e, etc_3e
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2024-01-15 12:02:38 +01:00
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PROVIDE j2e_type mu_erf
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PROVIDE j1e_type j1e_coef j1e_expo
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PROVIDE env_type env_coef env_expo
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print*, ' j2e_type = ', j2e_type
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print*, ' j1e_type = ', j1e_type
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print*, ' env_type = ', env_type
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2023-06-28 18:57:41 +02:00
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print*, ' mu_erf = ', mu_erf
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etc_tot = TC_HF_energy
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etc_1e = TC_HF_one_e_energy
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etc_2e = TC_HF_two_e_energy
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etc_3e = 0.d0
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if(three_body_h_tc) then
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!etc_3e = diag_three_elem_hf
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etc_3e = tcscf_energy_3e_naive
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endif
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print *, " E_TC = ", etc_tot
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print *, " E_1e = ", etc_1e
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print *, " E_2e = ", etc_2e
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print *, " E_3e = ", etc_3e
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return
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end subroutine main
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! ---
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