10
0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 04:43:45 +01:00
QuantumPackage/plugins/local/tc_scf/print_fit_param.irp.f

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
! ---