60 lines
1.2 KiB
Fortran
60 lines
1.2 KiB
Fortran
program print_fit_param
|
|
|
|
BEGIN_DOC
|
|
! TODO : Put the documentation of the program here
|
|
END_DOC
|
|
|
|
implicit none
|
|
|
|
my_grid_becke = .True.
|
|
PROVIDE tc_grid1_a tc_grid1_r
|
|
my_n_pt_r_grid = tc_grid1_r
|
|
my_n_pt_a_grid = tc_grid1_a
|
|
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
|
|
|
|
! ---
|
|
|