mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 06:53:38 +01:00
651 lines
15 KiB
Fortran
651 lines
15 KiB
Fortran
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! --
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program debug_fit
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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 = 100
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!my_n_pt_a_grid = 170
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!my_n_pt_r_grid = 150
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!my_n_pt_a_grid = 194
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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PROVIDE mu_erf j1b_pen
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!call test_j1b_nucl()
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!call test_grad_j1b_nucl()
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!call test_lapl_j1b_nucl()
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!call test_list_b2()
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call test_list_b3()
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!call test_fit_u()
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!call test_fit_u2()
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!call test_fit_ugradu()
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end
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! ---
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subroutine test_j1b_nucl()
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implicit none
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integer :: ipoint
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double precision :: acc_ij, acc_tot, eps_ij, i_exc, i_num, normalz
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double precision :: r(3)
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double precision, external :: j1b_nucl
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print*, ' test_j1b_nucl ...'
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PROVIDE v_1b
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eps_ij = 1d-7
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acc_tot = 0.d0
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normalz = 0.d0
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do ipoint = 1, n_points_final_grid
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r(1) = final_grid_points(1,ipoint)
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r(2) = final_grid_points(2,ipoint)
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r(3) = final_grid_points(3,ipoint)
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i_exc = v_1b(ipoint)
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i_num = j1b_nucl(r)
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acc_ij = dabs(i_exc - i_num)
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if(acc_ij .gt. eps_ij) then
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print *, ' problem in v_1b on', ipoint
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print *, ' analyt = ', i_exc
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print *, ' numeri = ', i_num
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print *, ' diff = ', acc_ij
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endif
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acc_tot += acc_ij
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normalz += dabs(i_num)
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enddo
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print*, ' acc_tot = ', acc_tot
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print*, ' normalz = ', normalz
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return
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end subroutine test_j1b_nucl
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! ---
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subroutine test_grad_j1b_nucl()
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implicit none
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integer :: ipoint
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double precision :: acc_ij, acc_tot, eps_ij, i_exc, i_num, normalz
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double precision :: r(3)
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double precision, external :: grad_x_j1b_nucl_num
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double precision, external :: grad_y_j1b_nucl_num
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double precision, external :: grad_z_j1b_nucl_num
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print*, ' test_grad_j1b_nucl ...'
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PROVIDE v_1b_grad
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eps_ij = 1d-7
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acc_tot = 0.d0
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normalz = 0.d0
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do ipoint = 1, n_points_final_grid
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r(1) = final_grid_points(1,ipoint)
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r(2) = final_grid_points(2,ipoint)
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r(3) = final_grid_points(3,ipoint)
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i_exc = v_1b_grad(1,ipoint)
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i_num = grad_x_j1b_nucl_num(r)
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acc_ij = dabs(i_exc - i_num)
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if(acc_ij .gt. eps_ij) then
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print *, ' problem in x of v_1b_grad on', ipoint
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print *, ' analyt = ', i_exc
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print *, ' numeri = ', i_num
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print *, ' diff = ', acc_ij
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endif
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i_exc = v_1b_grad(2,ipoint)
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i_num = grad_y_j1b_nucl_num(r)
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acc_ij = dabs(i_exc - i_num)
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if(acc_ij .gt. eps_ij) then
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print *, ' problem in y of v_1b_grad on', ipoint
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print *, ' analyt = ', i_exc
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print *, ' numeri = ', i_num
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print *, ' diff = ', acc_ij
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endif
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i_exc = v_1b_grad(3,ipoint)
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i_num = grad_z_j1b_nucl_num(r)
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acc_ij = dabs(i_exc - i_num)
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if(acc_ij .gt. eps_ij) then
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print *, ' problem in z of v_1b_grad on', ipoint
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print *, ' analyt = ', i_exc
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print *, ' numeri = ', i_num
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print *, ' diff = ', acc_ij
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endif
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acc_tot += acc_ij
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normalz += dabs(i_num)
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enddo
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print*, ' acc_tot = ', acc_tot
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print*, ' normalz = ', normalz
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return
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end subroutine test_grad_j1b_nucl
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! ---
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subroutine test_lapl_j1b_nucl()
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implicit none
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integer :: ipoint
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double precision :: acc_ij, acc_tot, eps_ij, i_exc, i_num, normalz
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double precision :: r(3)
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double precision, external :: lapl_j1b_nucl
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print*, ' test_lapl_j1b_nucl ...'
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PROVIDE v_1b_lapl
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eps_ij = 1d-5
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acc_tot = 0.d0
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normalz = 0.d0
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do ipoint = 1, n_points_final_grid
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r(1) = final_grid_points(1,ipoint)
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r(2) = final_grid_points(2,ipoint)
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r(3) = final_grid_points(3,ipoint)
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i_exc = v_1b_lapl(ipoint)
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i_num = lapl_j1b_nucl(r)
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acc_ij = dabs(i_exc - i_num)
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if(acc_ij .gt. eps_ij) then
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print *, ' problem in v_1b_lapl on', ipoint
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print *, ' analyt = ', i_exc
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print *, ' numeri = ', i_num
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print *, ' diff = ', acc_ij
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endif
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acc_tot += acc_ij
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normalz += dabs(i_num)
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enddo
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print*, ' acc_tot = ', acc_tot
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print*, ' normalz = ', normalz
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return
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end subroutine test_lapl_j1b_nucl
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! ---
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subroutine test_list_b2()
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implicit none
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integer :: ipoint
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double precision :: acc_ij, acc_tot, eps_ij, i_exc, i_num, normalz
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double precision :: r(3)
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double precision, external :: j1b_nucl
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print*, ' test_list_b2 ...'
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PROVIDE v_1b_list_b2
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eps_ij = 1d-7
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acc_tot = 0.d0
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normalz = 0.d0
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do ipoint = 1, n_points_final_grid
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r(1) = final_grid_points(1,ipoint)
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r(2) = final_grid_points(2,ipoint)
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r(3) = final_grid_points(3,ipoint)
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i_exc = v_1b_list_b2(ipoint)
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i_num = j1b_nucl(r)
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acc_ij = dabs(i_exc - i_num)
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if(acc_ij .gt. eps_ij) then
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print *, ' problem in list_b2 on', ipoint
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print *, ' analyt = ', i_exc
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print *, ' numeri = ', i_num
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print *, ' diff = ', acc_ij
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endif
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acc_tot += acc_ij
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normalz += dabs(i_num)
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enddo
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print*, ' acc_tot = ', acc_tot
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print*, ' normalz = ', normalz
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return
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end subroutine test_list_b2
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! ---
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subroutine test_list_b3()
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implicit none
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integer :: ipoint
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double precision :: acc_ij, acc_tot, eps_ij, i_exc, i_tmp, i_num, normalz
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double precision :: r(3)
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double precision :: grad_num(3), eps_der, eps_lap, tmp_der, tmp_lap, i0, ip, im
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double precision, external :: j1b_nucl_square
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print*, ' test_list_b3 ...'
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eps_ij = 1d-7
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eps_der = 1d-5
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tmp_der = 0.5d0 / eps_der
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eps_lap = 1d-4
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tmp_lap = 1.d0 / (eps_lap*eps_lap)
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! ---
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PROVIDE v_1b_list_b3
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acc_tot = 0.d0
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normalz = 0.d0
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do ipoint = 1, n_points_final_grid
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r(1) = final_grid_points(1,ipoint)
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r(2) = final_grid_points(2,ipoint)
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r(3) = final_grid_points(3,ipoint)
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i_exc = v_1b_list_b3(ipoint)
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i_num = j1b_nucl_square(r)
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acc_ij = dabs(i_exc - i_num)
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if(acc_ij .gt. eps_ij) then
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print *, ' problem in list_b3 on', ipoint
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print *, ' r = ', r
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print *, ' r2 = ', r(1)*r(1) + r(2)*r(2) + r(3)*r(3)
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print *, ' analyt = ', i_exc
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print *, ' numeri = ', i_num
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print *, ' diff = ', acc_ij
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endif
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acc_tot += acc_ij
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normalz += dabs(i_num)
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enddo
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print*, ' acc_tot on val = ', acc_tot
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print*, ' normalz on val = ', normalz
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! ---
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PROVIDE v_1b_square_grad
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acc_tot = 0.d0
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normalz = 0.d0
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do ipoint = 1, n_points_final_grid
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r(1) = final_grid_points(1,ipoint)
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r(2) = final_grid_points(2,ipoint)
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r(3) = final_grid_points(3,ipoint)
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i_exc = v_1b_square_grad(ipoint,1)
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r(1) = r(1) + eps_der
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ip = j1b_nucl_square(r)
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r(1) = r(1) - 2.d0 * eps_der
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im = j1b_nucl_square(r)
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r(1) = r(1) + eps_der
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i_num = tmp_der * (ip - im)
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acc_ij = dabs(i_exc - i_num)
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if(acc_ij .gt. eps_ij) then
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print *, ' problem in grad_x list_b3 on', ipoint
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print *, ' r = ', r
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print *, ' r2 = ', r(1)*r(1) + r(2)*r(2) + r(3)*r(3)
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print *, ' analyt = ', i_exc
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print *, ' numeri = ', i_num
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print *, ' diff = ', acc_ij
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endif
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acc_tot += acc_ij
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normalz += dabs(i_num)
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i_exc = v_1b_square_grad(ipoint,2)
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r(2) = r(2) + eps_der
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ip = j1b_nucl_square(r)
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r(2) = r(2) - 2.d0 * eps_der
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im = j1b_nucl_square(r)
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r(2) = r(2) + eps_der
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i_num = tmp_der * (ip - im)
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acc_ij = dabs(i_exc - i_num)
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if(acc_ij .gt. eps_ij) then
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print *, ' problem in grad_y list_b3 on', ipoint
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print *, ' r = ', r
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print *, ' r2 = ', r(1)*r(1) + r(2)*r(2) + r(3)*r(3)
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print *, ' analyt = ', i_exc
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print *, ' numeri = ', i_num
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print *, ' diff = ', acc_ij
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endif
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acc_tot += acc_ij
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normalz += dabs(i_num)
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i_exc = v_1b_square_grad(ipoint,3)
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r(3) = r(3) + eps_der
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ip = j1b_nucl_square(r)
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r(3) = r(3) - 2.d0 * eps_der
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im = j1b_nucl_square(r)
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r(3) = r(3) + eps_der
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i_num = tmp_der * (ip - im)
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acc_ij = dabs(i_exc - i_num)
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if(acc_ij .gt. eps_ij) then
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print *, ' problem in grad_z list_b3 on', ipoint
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print *, ' r = ', r
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print *, ' r2 = ', r(1)*r(1) + r(2)*r(2) + r(3)*r(3)
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print *, ' analyt = ', i_exc
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print *, ' numeri = ', i_num
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print *, ' diff = ', acc_ij
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endif
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acc_tot += acc_ij
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normalz += dabs(i_num)
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enddo
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print*, ' acc_tot on grad = ', acc_tot
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print*, ' normalz on grad = ', normalz
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! ---
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PROVIDE v_1b_square_lapl
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acc_tot = 0.d0
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normalz = 0.d0
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do ipoint = 1, n_points_final_grid
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r(1) = final_grid_points(1,ipoint)
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r(2) = final_grid_points(2,ipoint)
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r(3) = final_grid_points(3,ipoint)
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i0 = j1b_nucl_square(r)
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i_exc = v_1b_square_lapl(ipoint)
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r(1) = r(1) + eps_lap
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ip = j1b_nucl_square(r)
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r(1) = r(1) - 2.d0 * eps_lap
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im = j1b_nucl_square(r)
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r(1) = r(1) + eps_lap
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i_num = tmp_lap * (ip - 2.d0 * i0 + im)
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r(2) = r(2) + eps_lap
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ip = j1b_nucl_square(r)
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r(2) = r(2) - 2.d0 * eps_lap
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im = j1b_nucl_square(r)
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r(2) = r(2) + eps_lap
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i_num = i_num + tmp_lap * (ip - 2.d0 * i0 + im)
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r(3) = r(3) + eps_lap
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ip = j1b_nucl_square(r)
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r(3) = r(3) - 2.d0 * eps_lap
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im = j1b_nucl_square(r)
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r(3) = r(3) + eps_lap
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i_num = i_num + tmp_lap * (ip - 2.d0 * i0 + im)
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acc_ij = dabs(i_exc - i_num)
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if(acc_ij .gt. eps_ij) then
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print *, ' problem in lapl list_b3 on', ipoint
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print *, ' r = ', r
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print *, ' r2 = ', r(1)*r(1) + r(2)*r(2) + r(3)*r(3)
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print *, ' analyt = ', i_exc
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print *, ' numeri = ', i_num
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print *, ' diff = ', acc_ij
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endif
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acc_tot += acc_ij
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normalz += dabs(i_num)
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enddo
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print*, ' acc_tot on lapl = ', acc_tot
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print*, ' normalz on lapl = ', normalz
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! ---
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return
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end subroutine test_list_b3
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! ---
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subroutine test_fit_ugradu()
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implicit none
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integer :: jpoint, ipoint, i
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double precision :: i_exc, i_fit, i_num, x2, tmp, dx, dy, dz
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double precision :: r1(3), r2(3), grad(3)
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double precision :: eps_ij, acc_tot, acc_ij, normalz, coef, expo
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double precision, external :: j12_mu
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print*, ' test_fit_ugradu ...'
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eps_ij = 1d-3
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do jpoint = 1, n_points_final_grid
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r2(1) = final_grid_points(1,jpoint)
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r2(2) = final_grid_points(2,jpoint)
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r2(3) = final_grid_points(3,jpoint)
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acc_tot = 0.d0
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normalz = 0.d0
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do ipoint = 1, n_points_final_grid
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r1(1) = final_grid_points(1,ipoint)
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r1(2) = final_grid_points(2,ipoint)
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r1(3) = final_grid_points(3,ipoint)
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dx = r1(1) - r2(1)
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dy = r1(2) - r2(2)
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dz = r1(3) - r2(3)
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x2 = dx * dx + dy * dy + dz * dz
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if(x2 .lt. 1d-10) cycle
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i_fit = 0.d0
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do i = 1, n_max_fit_slat
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expo = expo_gauss_j_mu_1_erf(i)
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coef = coef_gauss_j_mu_1_erf(i)
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i_fit += coef * dexp(-expo*x2)
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enddo
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i_fit = i_fit / dsqrt(x2)
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tmp = j12_mu(r1, r2)
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call grad1_j12_mu(r1, r2, grad)
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! ---
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i_exc = tmp * grad(1)
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i_num = i_fit * dx
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acc_ij = dabs(i_exc - i_num)
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if(acc_ij .gt. eps_ij) then
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print *, ' problem on x in test_fit_ugradu on', ipoint
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print *, ' analyt = ', i_exc
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print *, ' numeri = ', i_num
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print *, ' diff = ', acc_ij
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endif
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acc_tot += acc_ij
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normalz += dabs(i_exc)
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! ---
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i_exc = tmp * grad(2)
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i_num = i_fit * dy
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acc_ij = dabs(i_exc - i_num)
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if(acc_ij .gt. eps_ij) then
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print *, ' problem on y in test_fit_ugradu on', ipoint
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print *, ' analyt = ', i_exc
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print *, ' numeri = ', i_num
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print *, ' diff = ', acc_ij
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endif
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acc_tot += acc_ij
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normalz += dabs(i_exc)
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! ---
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i_exc = tmp * grad(3)
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i_num = i_fit * dz
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acc_ij = dabs(i_exc - i_num)
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if(acc_ij .gt. eps_ij) then
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print *, ' problem on z in test_fit_ugradu on', ipoint
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print *, ' analyt = ', i_exc
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print *, ' numeri = ', i_num
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print *, ' diff = ', acc_ij
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endif
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acc_tot += acc_ij
|
|
normalz += dabs(i_exc)
|
|
|
|
! ---
|
|
|
|
enddo
|
|
|
|
if( (acc_tot/normalz) .gt. 1d-3 ) then
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|
print*, ' acc_tot = ', acc_tot
|
|
print*, ' normalz = ', normalz
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|
endif
|
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enddo
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|
|
|
return
|
|
end subroutine test_fit_ugradu
|
|
|
|
! ---
|
|
|
|
subroutine test_fit_u()
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|
|
|
implicit none
|
|
|
|
integer :: jpoint, ipoint, i
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|
double precision :: i_exc, i_fit, i_num, x2
|
|
double precision :: r1(3), r2(3), dx, dy, dz
|
|
double precision :: eps_ij, acc_tot, acc_ij, normalz, coef, expo
|
|
|
|
double precision, external :: j12_mu
|
|
|
|
print*, ' test_fit_u ...'
|
|
|
|
eps_ij = 1d-3
|
|
|
|
do jpoint = 1, n_points_final_grid
|
|
r2(1) = final_grid_points(1,jpoint)
|
|
r2(2) = final_grid_points(2,jpoint)
|
|
r2(3) = final_grid_points(3,jpoint)
|
|
|
|
acc_tot = 0.d0
|
|
normalz = 0.d0
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
r1(1) = final_grid_points(1,ipoint)
|
|
r1(2) = final_grid_points(2,ipoint)
|
|
r1(3) = final_grid_points(3,ipoint)
|
|
|
|
dx = r1(1) - r2(1)
|
|
dy = r1(2) - r2(2)
|
|
dz = r1(3) - r2(3)
|
|
x2 = dx * dx + dy * dy + dz * dz
|
|
if(x2 .lt. 1d-10) cycle
|
|
|
|
i_fit = 0.d0
|
|
do i = 1, n_max_fit_slat
|
|
expo = expo_gauss_j_mu_x(i)
|
|
coef = coef_gauss_j_mu_x(i)
|
|
i_fit += coef * dexp(-expo*x2)
|
|
enddo
|
|
|
|
i_exc = j12_mu(r1, r2)
|
|
i_num = i_fit
|
|
acc_ij = dabs(i_exc - i_num)
|
|
if(acc_ij .gt. eps_ij) then
|
|
print *, ' problem in test_fit_u on', ipoint
|
|
print *, ' analyt = ', i_exc
|
|
print *, ' numeri = ', i_num
|
|
print *, ' diff = ', acc_ij
|
|
endif
|
|
|
|
acc_tot += acc_ij
|
|
normalz += dabs(i_exc)
|
|
enddo
|
|
|
|
if( (acc_tot/normalz) .gt. 1d-3 ) then
|
|
print*, ' acc_tot = ', acc_tot
|
|
print*, ' normalz = ', normalz
|
|
endif
|
|
enddo
|
|
|
|
return
|
|
end subroutine test_fit_u
|
|
|
|
! ---
|
|
|
|
subroutine test_fit_u2()
|
|
|
|
implicit none
|
|
|
|
integer :: jpoint, ipoint, i
|
|
double precision :: i_exc, i_fit, i_num, x2
|
|
double precision :: r1(3), r2(3), dx, dy, dz, tmp
|
|
double precision :: eps_ij, acc_tot, acc_ij, normalz, coef, expo
|
|
|
|
double precision, external :: j12_mu
|
|
|
|
print*, ' test_fit_u2 ...'
|
|
|
|
eps_ij = 1d-3
|
|
|
|
do jpoint = 1, n_points_final_grid
|
|
r2(1) = final_grid_points(1,jpoint)
|
|
r2(2) = final_grid_points(2,jpoint)
|
|
r2(3) = final_grid_points(3,jpoint)
|
|
|
|
acc_tot = 0.d0
|
|
normalz = 0.d0
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
r1(1) = final_grid_points(1,ipoint)
|
|
r1(2) = final_grid_points(2,ipoint)
|
|
r1(3) = final_grid_points(3,ipoint)
|
|
|
|
dx = r1(1) - r2(1)
|
|
dy = r1(2) - r2(2)
|
|
dz = r1(3) - r2(3)
|
|
x2 = dx * dx + dy * dy + dz * dz
|
|
if(x2 .lt. 1d-10) cycle
|
|
|
|
i_fit = 0.d0
|
|
do i = 1, n_max_fit_slat
|
|
expo = expo_gauss_j_mu_x_2(i)
|
|
coef = coef_gauss_j_mu_x_2(i)
|
|
i_fit += coef * dexp(-expo*x2)
|
|
enddo
|
|
|
|
tmp = j12_mu(r1, r2)
|
|
i_exc = tmp * tmp
|
|
i_num = i_fit
|
|
acc_ij = dabs(i_exc - i_num)
|
|
if(acc_ij .gt. eps_ij) then
|
|
print *, ' problem in test_fit_u2 on', ipoint
|
|
print *, ' analyt = ', i_exc
|
|
print *, ' numeri = ', i_num
|
|
print *, ' diff = ', acc_ij
|
|
endif
|
|
|
|
acc_tot += acc_ij
|
|
normalz += dabs(i_exc)
|
|
enddo
|
|
|
|
if( (acc_tot/normalz) .gt. 1d-3 ) then
|
|
print*, ' acc_tot = ', acc_tot
|
|
print*, ' normalz = ', normalz
|
|
endif
|
|
enddo
|
|
|
|
return
|
|
end subroutine test_fit_u2
|
|
|
|
! ---
|
|
|
|
|