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61 lines
1.2 KiB
Fortran
61 lines
1.2 KiB
Fortran
program print_fit_param
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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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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 = 10 ! small grid for quick debug
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! my_n_pt_a_grid = 26 ! small grid for quick debug
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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!call create_guess
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!call orthonormalize_mos
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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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integer :: i
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mu_erf = 1.d0
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touch mu_erf
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print *, ' fit for (1 - erf(x))^2'
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do i = 1, n_max_fit_slat
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print*, expo_gauss_1_erf_x_2(i), coef_gauss_1_erf_x_2(i)
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enddo
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print *, ''
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print *, ' fit for [x * (1 - erf(x)) - 1/sqrt(pi) * exp(-x**2)]'
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do i = 1, n_max_fit_slat
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print *, expo_gauss_j_mu_x(i), 2.d0 * coef_gauss_j_mu_x(i)
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enddo
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print *, ''
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print *, ' fit for [x * (1 - erf(x)) - 1/sqrt(pi) * exp(-x**2)]^2'
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do i = 1, n_max_fit_slat
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print *, expo_gauss_j_mu_x_2(i), 4.d0 * coef_gauss_j_mu_x_2(i)
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enddo
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print *, ''
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print *, ' fit for [x * (1 - erf(x)) - 1/sqrt(pi) * exp(-x**2)] x [1 - erf(mu * r12)]'
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do i = 1, n_max_fit_slat
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print *, expo_gauss_j_mu_1_erf(i), 4.d0 * coef_gauss_j_mu_1_erf(i)
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enddo
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return
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end subroutine main
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! ---
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