program print_fit_param BEGIN_DOC ! TODO : Put the documentation of the program here END_DOC implicit none my_grid_becke = .True. my_n_pt_r_grid = 30 my_n_pt_a_grid = 50 ! my_n_pt_r_grid = 10 ! small grid for quick debug ! my_n_pt_a_grid = 26 ! small grid for quick debug touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid !call create_guess !call orthonormalize_mos call main() end ! --- subroutine main() implicit none integer :: i mu_erf = 1.d0 touch mu_erf print *, ' fit for (1 - erf(x))^2' do i = 1, n_max_fit_slat print*, expo_gauss_1_erf_x_2(i), coef_gauss_1_erf_x_2(i) enddo print *, '' print *, ' fit for [x * (1 - erf(x)) - 1/sqrt(pi) * exp(-x**2)]' do i = 1, n_max_fit_slat print *, expo_gauss_j_mu_x(i), 2.d0 * coef_gauss_j_mu_x(i) enddo print *, '' print *, ' fit for [x * (1 - erf(x)) - 1/sqrt(pi) * exp(-x**2)]^2' do i = 1, n_max_fit_slat print *, expo_gauss_j_mu_x_2(i), 4.d0 * coef_gauss_j_mu_x_2(i) enddo print *, '' print *, ' fit for [x * (1 - erf(x)) - 1/sqrt(pi) * exp(-x**2)] x [1 - erf(mu * r12)]' do i = 1, n_max_fit_slat print *, expo_gauss_j_mu_1_erf(i), 4.d0 * coef_gauss_j_mu_1_erf(i) enddo return end subroutine main ! ---