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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-07 20:23:30 +01:00
qp2/src/non_h_ints_mu/debug_integ_jmu_modif.irp.f

781 lines
20 KiB
Fortran
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2023-02-06 19:00:35 +01:00
! --
program debug_integ_jmu_modif
implicit none
my_grid_becke = .True.
!my_n_pt_r_grid = 30
!my_n_pt_a_grid = 50
!my_n_pt_r_grid = 100
!my_n_pt_a_grid = 170
my_n_pt_r_grid = 150
my_n_pt_a_grid = 194
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
PROVIDE mu_erf j1b_pen
! call test_v_ij_u_cst_mu_j1b()
! call test_v_ij_erf_rk_cst_mu_j1b()
! call test_x_v_ij_erf_rk_cst_mu_j1b()
! call test_int2_u2_j1b2()
! call test_int2_grad1u2_grad2u2_j1b2()
! call test_int2_u_grad1u_total_j1b2()
!
! call test_int2_grad1_u12_ao()
!
! call test_grad12_j12()
! call test_u12sq_j1bsq()
! call test_u12_grad1_u12_j1b_grad1_j1b()
! !call test_gradu_squared_u_ij_mu()
!call test_vect_overlap_gauss_r12_ao()
call test_vect_overlap_gauss_r12_ao_with1s()
end
! ---
subroutine test_v_ij_u_cst_mu_j1b()
implicit none
integer :: i, j, ipoint
double precision :: acc_ij, acc_tot, eps_ij, i_exc, i_num, normalz
double precision, external :: num_v_ij_u_cst_mu_j1b
print*, ' test_v_ij_u_cst_mu_j1b ...'
PROVIDE v_ij_u_cst_mu_j1b
eps_ij = 1d-3
acc_tot = 0.d0
normalz = 0.d0
!do ipoint = 1, 10
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do i = 1, ao_num
i_exc = v_ij_u_cst_mu_j1b(i,j,ipoint)
i_num = num_v_ij_u_cst_mu_j1b(i,j,ipoint)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
print *, ' problem in v_ij_u_cst_mu_j1b on', i, j, ipoint
print *, ' analyt integ = ', i_exc
print *, ' numeri integ = ', i_num
print *, ' diff = ', acc_ij
endif
acc_tot += acc_ij
normalz += dabs(i_num)
enddo
enddo
enddo
print*, ' acc_tot = ', acc_tot
print*, ' normalz = ', normalz
return
end subroutine test_v_ij_u_cst_mu_j1b
! ---
subroutine test_v_ij_erf_rk_cst_mu_j1b()
implicit none
integer :: i, j, ipoint
double precision :: acc_ij, acc_tot, eps_ij, i_exc, i_num, normalz
double precision, external :: num_v_ij_erf_rk_cst_mu_j1b
print*, ' test_v_ij_erf_rk_cst_mu_j1b ...'
PROVIDE v_ij_erf_rk_cst_mu_j1b
eps_ij = 1d-3
acc_tot = 0.d0
normalz = 0.d0
!do ipoint = 1, 10
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do i = 1, ao_num
i_exc = v_ij_erf_rk_cst_mu_j1b(i,j,ipoint)
i_num = num_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
print *, ' problem in v_ij_erf_rk_cst_mu_j1b on', i, j, ipoint
print *, ' analyt integ = ', i_exc
print *, ' numeri integ = ', i_num
print *, ' diff = ', acc_ij
endif
acc_tot += acc_ij
normalz += dabs(i_num)
enddo
enddo
enddo
print*, ' acc_tot = ', acc_tot
print*, ' normalz = ', normalz
return
end subroutine test_v_ij_erf_rk_cst_mu_j1b
! ---
subroutine test_x_v_ij_erf_rk_cst_mu_j1b()
implicit none
integer :: i, j, ipoint
double precision :: acc_ij, acc_tot, eps_ij, i_exc, i_num, normalz
double precision :: integ(3)
print*, ' test_x_v_ij_erf_rk_cst_mu_j1b ...'
PROVIDE x_v_ij_erf_rk_cst_mu_j1b
eps_ij = 1d-3
acc_tot = 0.d0
normalz = 0.d0
!do ipoint = 1, 10
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do i = 1, ao_num
call num_x_v_ij_erf_rk_cst_mu_j1b(i, j, ipoint, integ)
i_exc = x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,1)
i_num = integ(1)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
print *, ' problem in x part of x_v_ij_erf_rk_cst_mu_j1b on', i, j, ipoint
print *, ' analyt integ = ', i_exc
print *, ' numeri integ = ', i_num
print *, ' diff = ', acc_ij
endif
acc_tot += acc_ij
normalz += dabs(i_num)
i_exc = x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,2)
i_num = integ(2)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
print *, ' problem in y part of x_v_ij_erf_rk_cst_mu_j1b on', i, j, ipoint
print *, ' analyt integ = ', i_exc
print *, ' numeri integ = ', i_num
print *, ' diff = ', acc_ij
endif
acc_tot += acc_ij
normalz += dabs(i_num)
i_exc = x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,3)
i_num = integ(3)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
print *, ' problem in z part of x_v_ij_erf_rk_cst_mu_j1b on', i, j, ipoint
print *, ' analyt integ = ', i_exc
print *, ' numeri integ = ', i_num
print *, ' diff = ', acc_ij
endif
acc_tot += acc_ij
normalz += dabs(i_num)
enddo
enddo
enddo
print*, ' acc_tot = ', acc_tot
print*, ' normalz = ', normalz
return
end subroutine test_x_v_ij_erf_rk_cst_mu_j1b
! ---
subroutine test_int2_u2_j1b2()
implicit none
integer :: i, j, ipoint
double precision :: acc_ij, acc_tot, eps_ij, i_exc, i_num, normalz
double precision, external :: num_int2_u2_j1b2
print*, ' test_int2_u2_j1b2 ...'
PROVIDE int2_u2_j1b2
eps_ij = 1d-3
acc_tot = 0.d0
normalz = 0.d0
!do ipoint = 1, 10
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do i = 1, ao_num
i_exc = int2_u2_j1b2(i,j,ipoint)
i_num = num_int2_u2_j1b2(i,j,ipoint)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
print *, ' problem in int2_u2_j1b2 on', i, j, ipoint
print *, ' analyt integ = ', i_exc
print *, ' numeri integ = ', i_num
print *, ' diff = ', acc_ij
endif
acc_tot += acc_ij
normalz += dabs(i_num)
enddo
enddo
enddo
acc_tot = acc_tot / normalz
print*, ' acc_tot = ', acc_tot
print*, ' normalz = ', normalz
return
end subroutine test_int2_u2_j1b2
! ---
subroutine test_int2_grad1u2_grad2u2_j1b2()
implicit none
integer :: i, j, ipoint
double precision :: acc_ij, acc_tot, eps_ij, i_exc, i_num, normalz
double precision, external :: num_int2_grad1u2_grad2u2_j1b2
print*, ' test_int2_grad1u2_grad2u2_j1b2 ...'
PROVIDE int2_grad1u2_grad2u2_j1b2
eps_ij = 1d-3
acc_tot = 0.d0
normalz = 0.d0
!do ipoint = 1, 10
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do i = 1, ao_num
i_exc = int2_grad1u2_grad2u2_j1b2(i,j,ipoint)
i_num = num_int2_grad1u2_grad2u2_j1b2(i,j,ipoint)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
print *, ' problem in int2_grad1u2_grad2u2_j1b2 on', i, j, ipoint
print *, ' analyt integ = ', i_exc
print *, ' numeri integ = ', i_num
print *, ' diff = ', acc_ij
endif
acc_tot += acc_ij
normalz += dabs(i_num)
enddo
enddo
enddo
print*, ' acc_tot = ', acc_tot
print*, ' normalz = ', normalz
return
end subroutine test_int2_grad1u2_grad2u2_j1b2
! ---
subroutine test_int2_grad1_u12_ao()
implicit none
integer :: i, j, ipoint
double precision :: acc_ij, acc_tot, eps_ij, i_exc, i_num, normalz
double precision :: integ(3)
print*, ' test_int2_grad1_u12_ao ...'
PROVIDE int2_grad1_u12_ao
eps_ij = 1d-3
acc_tot = 0.d0
normalz = 0.d0
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do i = 1, ao_num
call num_int2_grad1_u12_ao(i, j, ipoint, integ)
i_exc = int2_grad1_u12_ao(i,j,ipoint,1)
i_num = integ(1)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
print *, ' problem in x part of int2_grad1_u12_ao on', i, j, ipoint
print *, ' analyt integ = ', i_exc
print *, ' numeri integ = ', i_num
print *, ' diff = ', acc_ij
endif
acc_tot += acc_ij
normalz += dabs(i_num)
i_exc = int2_grad1_u12_ao(i,j,ipoint,2)
i_num = integ(2)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
print *, ' problem in y part of int2_grad1_u12_ao on', i, j, ipoint
print *, ' analyt integ = ', i_exc
print *, ' numeri integ = ', i_num
print *, ' diff = ', acc_ij
endif
acc_tot += acc_ij
normalz += dabs(i_num)
i_exc = int2_grad1_u12_ao(i,j,ipoint,3)
i_num = integ(3)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
print *, ' problem in z part of int2_grad1_u12_ao on', i, j, ipoint
print *, ' analyt integ = ', i_exc
print *, ' numeri integ = ', i_num
print *, ' diff = ', acc_ij
endif
acc_tot += acc_ij
normalz += dabs(i_num)
enddo
enddo
enddo
print*, ' acc_tot = ', acc_tot
print*, ' normalz = ', normalz
return
end subroutine test_int2_grad1_u12_ao
! ---
subroutine test_int2_u_grad1u_total_j1b2()
implicit none
integer :: i, j, ipoint
double precision :: acc_ij, acc_tot, eps_ij, i_exc, i_num, normalz
double precision :: x, y, z
double precision :: integ(3)
print*, ' test_int2_u_grad1u_total_j1b2 ...'
PROVIDE int2_u_grad1u_j1b2
PROVIDE int2_u_grad1u_x_j1b2
eps_ij = 1d-3
acc_tot = 0.d0
normalz = 0.d0
!do ipoint = 1, 10
do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint)
y = final_grid_points(2,ipoint)
z = final_grid_points(3,ipoint)
do j = 1, ao_num
do i = 1, ao_num
call num_int2_u_grad1u_total_j1b2(i, j, ipoint, integ)
i_exc = x * int2_u_grad1u_j1b2(i,j,ipoint) - int2_u_grad1u_x_j1b2(i,j,ipoint,1)
i_num = integ(1)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
print *, ' problem in x part of int2_u_grad1u_total_j1b2 on', i, j, ipoint
print *, ' analyt integ = ', i_exc
print *, ' numeri integ = ', i_num
print *, ' diff = ', acc_ij
endif
acc_tot += acc_ij
normalz += dabs(i_num)
i_exc = y * int2_u_grad1u_j1b2(i,j,ipoint) - int2_u_grad1u_x_j1b2(i,j,ipoint,2)
i_num = integ(2)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
print *, ' problem in y part of int2_u_grad1u_total_j1b2 on', i, j, ipoint
print *, ' analyt integ = ', i_exc
print *, ' numeri integ = ', i_num
print *, ' diff = ', acc_ij
endif
acc_tot += acc_ij
normalz += dabs(i_num)
i_exc = z * int2_u_grad1u_j1b2(i,j,ipoint) - int2_u_grad1u_x_j1b2(i,j,ipoint,3)
i_num = integ(3)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
print *, ' problem in z part of int2_u_grad1u_total_j1b2 on', i, j, ipoint
print *, ' analyt integ = ', i_exc
print *, ' numeri integ = ', i_num
print *, ' diff = ', acc_ij
endif
acc_tot += acc_ij
normalz += dabs(i_num)
enddo
enddo
enddo
print*, ' acc_tot = ', acc_tot
print*, ' normalz = ', normalz
return
end subroutine test_int2_u_grad1u_total_j1b2
! ---
subroutine test_gradu_squared_u_ij_mu()
implicit none
integer :: i, j, ipoint
double precision :: acc_ij, acc_tot, eps_ij, i_exc, i_num, normalz
double precision, external :: num_gradu_squared_u_ij_mu
print*, ' test_gradu_squared_u_ij_mu ...'
PROVIDE gradu_squared_u_ij_mu
eps_ij = 1d-3
acc_tot = 0.d0
normalz = 0.d0
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do i = 1, ao_num
i_exc = gradu_squared_u_ij_mu(i,j,ipoint)
i_num = num_gradu_squared_u_ij_mu(i, j, ipoint)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
print *, ' problem in gradu_squared_u_ij_mu on', i, j, ipoint
print *, ' analyt integ = ', i_exc
print *, ' numeri integ = ', i_num
print *, ' diff = ', acc_ij
endif
acc_tot += acc_ij
normalz += dabs(i_num)
enddo
enddo
enddo
print*, ' acc_tot = ', acc_tot
print*, ' normalz = ', normalz
return
end subroutine test_gradu_squared_u_ij_mu
! ---
subroutine test_grad12_j12()
implicit none
integer :: i, j, ipoint
double precision :: acc_ij, acc_tot, eps_ij, i_exc, i_num, normalz
double precision, external :: num_grad12_j12
print*, ' test_grad12_j12 ...'
PROVIDE grad12_j12
eps_ij = 1d-3
acc_tot = 0.d0
normalz = 0.d0
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do i = 1, ao_num
i_exc = grad12_j12(i,j,ipoint)
i_num = num_grad12_j12(i, j, ipoint)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
print *, ' problem in grad12_j12 on', i, j, ipoint
print *, ' analyt integ = ', i_exc
print *, ' numeri integ = ', i_num
print *, ' diff = ', acc_ij
endif
acc_tot += acc_ij
normalz += dabs(i_num)
enddo
enddo
enddo
print*, ' acc_tot = ', acc_tot
print*, ' normalz = ', normalz
return
end subroutine test_grad12_j12
! ---
subroutine test_u12sq_j1bsq()
implicit none
integer :: i, j, ipoint
double precision :: acc_ij, acc_tot, eps_ij, i_exc, i_num, normalz
double precision, external :: num_u12sq_j1bsq
print*, ' test_u12sq_j1bsq ...'
PROVIDE u12sq_j1bsq
eps_ij = 1d-3
acc_tot = 0.d0
normalz = 0.d0
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do i = 1, ao_num
i_exc = u12sq_j1bsq(i,j,ipoint)
i_num = num_u12sq_j1bsq(i, j, ipoint)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
print *, ' problem in u12sq_j1bsq on', i, j, ipoint
print *, ' analyt integ = ', i_exc
print *, ' numeri integ = ', i_num
print *, ' diff = ', acc_ij
endif
acc_tot += acc_ij
normalz += dabs(i_num)
enddo
enddo
enddo
print*, ' acc_tot = ', acc_tot
print*, ' normalz = ', normalz
return
end subroutine test_u12sq_j1bsq
! ---
subroutine test_u12_grad1_u12_j1b_grad1_j1b()
implicit none
integer :: i, j, ipoint
double precision :: acc_ij, acc_tot, eps_ij, i_exc, i_num, normalz
double precision, external :: num_u12_grad1_u12_j1b_grad1_j1b
print*, ' test_u12_grad1_u12_j1b_grad1_j1b ...'
PROVIDE u12_grad1_u12_j1b_grad1_j1b
eps_ij = 1d-3
acc_tot = 0.d0
normalz = 0.d0
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do i = 1, ao_num
i_exc = u12_grad1_u12_j1b_grad1_j1b(i,j,ipoint)
i_num = num_u12_grad1_u12_j1b_grad1_j1b(i, j, ipoint)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
print *, ' problem in u12_grad1_u12_j1b_grad1_j1b on', i, j, ipoint
print *, ' analyt integ = ', i_exc
print *, ' numeri integ = ', i_num
print *, ' diff = ', acc_ij
endif
acc_tot += acc_ij
normalz += dabs(i_num)
enddo
enddo
enddo
print*, ' acc_tot = ', acc_tot
print*, ' normalz = ', normalz
return
end subroutine test_u12_grad1_u12_j1b_grad1_j1b
! ---
subroutine test_vect_overlap_gauss_r12_ao()
implicit none
integer :: i, j, ipoint
double precision :: acc_ij, acc_tot, eps_ij, i_exc, i_num, normalz
double precision :: expo_fit, r(3)
double precision, allocatable :: I_vec(:,:,:), I_ref(:,:,:), int_fit_v(:)
double precision, external :: overlap_gauss_r12_ao
print *, ' test_vect_overlap_gauss_r12_ao ...'
provide mu_erf final_grid_points_transp j1b_pen
expo_fit = expo_gauss_j_mu_x_2(1)
! ---
allocate(int_fit_v(n_points_final_grid))
allocate(I_vec(ao_num,ao_num,n_points_final_grid))
I_vec = 0.d0
do i = 1, ao_num
do j = 1, ao_num
call overlap_gauss_r12_ao_v(final_grid_points_transp, n_points_final_grid, expo_fit, i, j, int_fit_v, n_points_final_grid, n_points_final_grid)
do ipoint = 1, n_points_final_grid
I_vec(j,i,ipoint) = int_fit_v(ipoint)
enddo
enddo
enddo
! ---
allocate(I_ref(ao_num,ao_num,n_points_final_grid))
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num
do j = 1, ao_num
I_ref(j,i,ipoint) = overlap_gauss_r12_ao(r, expo_fit, i, j)
enddo
enddo
enddo
! ---
eps_ij = 1d-3
acc_tot = 0.d0
normalz = 0.d0
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do i = 1, ao_num
i_exc = I_ref(i,j,ipoint)
i_num = I_vec(i,j,ipoint)
acc_ij = dabs(i_exc - i_num)
!acc_ij = dabs(i_exc - i_num) / dabs(i_exc)
if(acc_ij .gt. eps_ij) then
print *, ' problem in overlap_gauss_r12_ao_v on', i, j, ipoint
print *, ' analyt integ = ', i_exc
print *, ' numeri integ = ', i_num
print *, ' diff = ', acc_ij
stop
endif
acc_tot += acc_ij
normalz += dabs(i_num)
enddo
enddo
enddo
print*, ' acc_tot = ', acc_tot
print*, ' normalz = ', normalz
return
end subroutine test_vect_overlap_gauss_r12_ao
! ---
subroutine test_vect_overlap_gauss_r12_ao_with1s()
implicit none
integer :: i, j, ipoint
double precision :: acc_ij, acc_tot, eps_ij, i_exc, i_num, normalz
double precision :: expo_fit, r(3), beta, B_center(3)
double precision, allocatable :: I_vec(:,:,:), I_ref(:,:,:), int_fit_v(:)
double precision, external :: overlap_gauss_r12_ao_with1s
print *, ' test_vect_overlap_gauss_r12_ao_with1s ...'
provide mu_erf final_grid_points_transp j1b_pen
expo_fit = expo_gauss_j_mu_x_2(1)
beta = List_all_comb_b3_expo (2)
B_center(1) = List_all_comb_b3_cent(1,2)
B_center(2) = List_all_comb_b3_cent(2,2)
B_center(3) = List_all_comb_b3_cent(3,2)
! ---
allocate(int_fit_v(n_points_final_grid))
allocate(I_vec(ao_num,ao_num,n_points_final_grid))
I_vec = 0.d0
do i = 1, ao_num
do j = 1, ao_num
call overlap_gauss_r12_ao_with1s_v(B_center, beta, final_grid_points_transp, n_points_final_grid, expo_fit, i, j, int_fit_v, n_points_final_grid, n_points_final_grid)
do ipoint = 1, n_points_final_grid
I_vec(j,i,ipoint) = int_fit_v(ipoint)
enddo
enddo
enddo
! ---
allocate(I_ref(ao_num,ao_num,n_points_final_grid))
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num
do j = 1, ao_num
I_ref(j,i,ipoint) = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
enddo
enddo
enddo
! ---
eps_ij = 1d-3
acc_tot = 0.d0
normalz = 0.d0
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do i = 1, ao_num
i_exc = I_ref(i,j,ipoint)
i_num = I_vec(i,j,ipoint)
acc_ij = dabs(i_exc - i_num)
!acc_ij = dabs(i_exc - i_num) / dabs(i_exc)
if(acc_ij .gt. eps_ij) then
print *, ' problem in overlap_gauss_r12_ao_v on', i, j, ipoint
print *, ' analyt integ = ', i_exc
print *, ' numeri integ = ', i_num
print *, ' diff = ', acc_ij
stop
endif
acc_tot += acc_ij
normalz += dabs(i_num)
enddo
enddo
enddo
print*, ' acc_tot = ', acc_tot
print*, ' normalz = ', normalz
return
end subroutine test_vect_overlap_gauss_r12_ao