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59 lines
958 B
Fortran
59 lines
958 B
Fortran
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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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!my_n_pt_r_grid = 30
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!my_n_pt_a_grid = 50
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my_n_pt_r_grid = 100
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my_n_pt_a_grid = 170
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!my_n_pt_r_grid = 100
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!my_n_pt_a_grid = 266
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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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PROVIDE mu_erf
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PROVIDE j1b_type
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print*, ' mu_erf = ', mu_erf
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print*, ' j1b_type = ', j1b_type
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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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