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QuantumPackage/src/non_h_ints_mu/test_non_h_ints.irp.f
Abdallah Ammar b9732d78de IPP astice: OK
2023-05-08 23:31:20 +02:00

555 lines
17 KiB
Fortran
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program test_non_h
implicit none
my_grid_becke = .True.
my_n_pt_r_grid = 50
my_n_pt_a_grid = 74
!my_n_pt_r_grid = 400
!my_n_pt_a_grid = 974
! 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 routine_grad_squared
!call routine_fit
call test_ipp()
end
! ---
subroutine routine_lapl_grad
implicit none
integer :: i,j,k,l
double precision :: grad_lapl, get_ao_tc_sym_two_e_pot,new,accu,contrib
double precision :: ao_two_e_integral_erf,get_ao_two_e_integral,count_n,accu_relat
! !!!!!!!!!!!!!!!!!!!!! WARNING
! THIS ROUTINE MAKES SENSE ONLY IF HAND MODIFIED coef_gauss_eff_pot(1:n_max_fit_slat) = 0. to cancel (1-erf(mu*r12))^2
accu = 0.d0
accu_relat = 0.d0
count_n = 0.d0
do i = 1, ao_num
do j = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
grad_lapl = get_ao_tc_sym_two_e_pot(i,j,k,l,ao_tc_sym_two_e_pot_map) ! pure gaussian part : comes from Lapl
grad_lapl += ao_two_e_integral_erf(i, k, j, l) ! erf(mu r12)/r12 : comes from Lapl
grad_lapl += ao_non_hermit_term_chemist(k,i,l,j) ! \grad u(r12) . grad
new = tc_grad_and_lapl_ao(k,i,l,j)
new += get_ao_two_e_integral(i,j,k,l,ao_integrals_map)
contrib = dabs(new - grad_lapl)
if(dabs(grad_lapl).gt.1.d-12)then
count_n += 1.d0
accu_relat += 2.0d0 * contrib/dabs(grad_lapl+new)
endif
if(contrib.gt.1.d-10)then
print*,i,j,k,l
print*,grad_lapl,new,contrib
print*,2.0d0*contrib/dabs(grad_lapl+new+1.d-12)
endif
accu += contrib
enddo
enddo
enddo
enddo
print*,'accu = ',accu/count_n
print*,'accu/rel = ',accu_relat/count_n
end
subroutine routine_grad_squared
implicit none
integer :: i,j,k,l
double precision :: grad_squared, get_ao_tc_sym_two_e_pot,new,accu,contrib
double precision :: count_n,accu_relat
! !!!!!!!!!!!!!!!!!!!!! WARNING
! THIS ROUTINE MAKES SENSE ONLY IF HAND MODIFIED coef_gauss_eff_pot(n_max_fit_slat:n_max_fit_slat+1) = 0. to cancel exp(-'mu*r12)^2)
accu = 0.d0
accu_relat = 0.d0
count_n = 0.d0
do i = 1, ao_num
do j = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
grad_squared = get_ao_tc_sym_two_e_pot(i,j,k,l,ao_tc_sym_two_e_pot_map) ! pure gaussian part : comes from Lapl
new = tc_grad_square_ao(k,i,l,j)
contrib = dabs(new - grad_squared)
if(dabs(grad_squared).gt.1.d-12)then
count_n += 1.d0
accu_relat += 2.0d0 * contrib/dabs(grad_squared+new)
endif
if(contrib.gt.1.d-10)then
print*,i,j,k,l
print*,grad_squared,new,contrib
print*,2.0d0*contrib/dabs(grad_squared+new+1.d-12)
endif
accu += contrib
enddo
enddo
enddo
enddo
print*,'accu = ',accu/count_n
print*,'accu/rel = ',accu_relat/count_n
end
subroutine routine_fit
implicit none
integer :: i,nx
double precision :: dx,xmax,x,j_mu,j_mu_F_x_j,j_mu_fit_gauss
nx = 500
xmax = 5.d0
dx = xmax/dble(nx)
x = 0.d0
print*,'coucou',mu_erf
do i = 1, nx
write(33,'(100(F16.10,X))') x,j_mu(x),j_mu_F_x_j(x),j_mu_fit_gauss(x)
x += dx
enddo
end
subroutine test_ipp()
implicit none
integer :: i, j, k, l, ipoint
double precision :: accu, norm, diff, old, new, eps, int_num
double precision :: weight1, ao_i_r, ao_k_r
double precision, allocatable :: b_mat(:,:,:), I1(:,:,:,:), I2(:,:,:,:)
eps = 1d-7
allocate(b_mat(n_points_final_grid,ao_num,ao_num))
b_mat = 0.d0
! ---
! first way
allocate(I1(ao_num,ao_num,ao_num,ao_num))
I1 = 0.d0
PROVIDE u12_grad1_u12_j1b_grad1_j1b
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint) &
!$OMP SHARED (aos_in_r_array_transp, b_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
b_mat(ipoint,k,i) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,k)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, u12_grad1_u12_j1b_grad1_j1b(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
, 0.d0, I1, ao_num*ao_num)
! ---
! 2nd way
allocate(I2(ao_num,ao_num,ao_num,ao_num))
I2 = 0.d0
PROVIDE int2_u2_j1b2
b_mat = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
!$OMP SHARED (aos_in_r_array_transp, b_mat, ao_num, n_points_final_grid, final_weight_at_r_vector, &
!$OMP v_1b_square_grad, v_1b_square_lapl, aos_grad_in_r_array_transp_bis)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
weight1 = 0.25d0 * final_weight_at_r_vector(ipoint)
ao_i_r = aos_in_r_array_transp(ipoint,i)
ao_k_r = aos_in_r_array_transp(ipoint,k)
b_mat(ipoint,k,i) = weight1 * ( ao_k_r * ao_i_r * v_1b_square_lapl(ipoint) &
+ (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,1) + ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1)) * v_1b_square_grad(ipoint,1) &
+ (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,2) + ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2)) * v_1b_square_grad(ipoint,2) &
+ (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,3) + ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3)) * v_1b_square_grad(ipoint,3) )
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, int2_u2_j1b2(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
, 0.d0, I2, ao_num*ao_num)
! ---
deallocate(b_mat)
accu = 0.d0
norm = 0.d0
do i = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
do j = 1, ao_num
old = I1(j,l,k,i)
new = I2(j,l,k,i)
!print*, l, k, j, i
!print*, old, new
diff = new - old
if(dabs(diff) .gt. eps) then
print*, ' problem on :', j, l, k, i
print*, ' diff = ', diff
print*, ' old value = ', old
print*, ' new value = ', new
call I_grade_gradu_naive1(i, j, k, l, int_num)
print*, ' full num1 = ', int_num
call I_grade_gradu_naive2(i, j, k, l, int_num)
print*, ' full num2 = ', int_num
call I_grade_gradu_naive3(i, j, k, l, int_num)
print*, ' full num3 = ', int_num
call I_grade_gradu_naive4(i, j, k, l, int_num)
print*, ' full num4 = ', int_num
call I_grade_gradu_seminaive(i, j, k, l, int_num)
print*, ' semi num = ', int_num
endif
accu += dabs(diff)
norm += dabs(old)
enddo
enddo
enddo
enddo
deallocate(I1, I2)
print*, ' accu = ', accu
print*, ' norm = ', norm
return
end subroutine test_ipp
! ---
subroutine I_grade_gradu_naive1(i, j, k, l, int)
implicit none
integer, intent(in) :: i, j, k, l
double precision, intent(out) :: int
integer :: ipoint, jpoint
double precision :: r1(3), r2(3)
double precision :: weight1_x, weight1_y, weight1_z
double precision :: weight2_x, weight2_y, weight2_z
double precision :: aor_i, aor_j, aor_k, aor_l
double precision :: e1_val, e2_val, e1_der(3), u12_val, u12_der(3)
double precision, external :: j1b_nucl, j12_mu
int = 0.d0
do ipoint = 1, n_points_final_grid ! r1
r1(1) = final_grid_points(1,ipoint)
r1(2) = final_grid_points(2,ipoint)
r1(3) = final_grid_points(3,ipoint)
aor_i = aos_in_r_array_transp(ipoint,i)
aor_k = aos_in_r_array_transp(ipoint,k)
e1_val = j1b_nucl(r1)
call grad1_j1b_nucl(r1, e1_der)
weight1_x = aor_i * aor_k * e1_val * final_weight_at_r_vector(ipoint) * e1_der(1)
weight1_y = aor_i * aor_k * e1_val * final_weight_at_r_vector(ipoint) * e1_der(2)
weight1_z = aor_i * aor_k * e1_val * final_weight_at_r_vector(ipoint) * e1_der(3)
do jpoint = 1, n_points_extra_final_grid ! r2
r2(1) = final_grid_points_extra(1,jpoint)
r2(2) = final_grid_points_extra(2,jpoint)
r2(3) = final_grid_points_extra(3,jpoint)
aor_j = aos_in_r_array_extra_transp(jpoint,j)
aor_l = aos_in_r_array_extra_transp(jpoint,l)
e2_val = j1b_nucl(r2)
u12_val = j12_mu(r1, r2)
call grad1_j12_mu(r1, r2, u12_der)
weight2_x = aor_j * aor_l * e2_val * e2_val * u12_val * final_weight_at_r_vector_extra(jpoint) * u12_der(1)
weight2_y = aor_j * aor_l * e2_val * e2_val * u12_val * final_weight_at_r_vector_extra(jpoint) * u12_der(2)
weight2_z = aor_j * aor_l * e2_val * e2_val * u12_val * final_weight_at_r_vector_extra(jpoint) * u12_der(3)
int = int - (weight1_x * weight2_x + weight1_y * weight2_y + weight1_z * weight2_z)
enddo
enddo
return
end subroutine I_grade_gradu_naive1
! ---
subroutine I_grade_gradu_naive2(i, j, k, l, int)
implicit none
integer, intent(in) :: i, j, k, l
double precision, intent(out) :: int
integer :: ipoint, jpoint
double precision :: r1(3), r2(3)
double precision :: weight1_x, weight1_y, weight1_z
double precision :: weight2_x, weight2_y, weight2_z
double precision :: aor_i, aor_j, aor_k, aor_l
double precision :: e1_square_der(3), e2_val, u12_square_der(3)
double precision, external :: j1b_nucl
int = 0.d0
do ipoint = 1, n_points_final_grid ! r1
r1(1) = final_grid_points(1,ipoint)
r1(2) = final_grid_points(2,ipoint)
r1(3) = final_grid_points(3,ipoint)
aor_i = aos_in_r_array_transp(ipoint,i)
aor_k = aos_in_r_array_transp(ipoint,k)
call grad1_j1b_nucl_square_num(r1, e1_square_der)
weight1_x = aor_i * aor_k * final_weight_at_r_vector(ipoint) * e1_square_der(1)
weight1_y = aor_i * aor_k * final_weight_at_r_vector(ipoint) * e1_square_der(2)
weight1_z = aor_i * aor_k * final_weight_at_r_vector(ipoint) * e1_square_der(3)
do jpoint = 1, n_points_extra_final_grid ! r2
r2(1) = final_grid_points_extra(1,jpoint)
r2(2) = final_grid_points_extra(2,jpoint)
r2(3) = final_grid_points_extra(3,jpoint)
aor_j = aos_in_r_array_extra_transp(jpoint,j)
aor_l = aos_in_r_array_extra_transp(jpoint,l)
e2_val = j1b_nucl(r2)
call grad1_j12_mu_square_num(r1, r2, u12_square_der)
weight2_x = aor_j * aor_l * e2_val * e2_val * final_weight_at_r_vector_extra(jpoint) * u12_square_der(1)
weight2_y = aor_j * aor_l * e2_val * e2_val * final_weight_at_r_vector_extra(jpoint) * u12_square_der(2)
weight2_z = aor_j * aor_l * e2_val * e2_val * final_weight_at_r_vector_extra(jpoint) * u12_square_der(3)
int = int - 0.25d0 * (weight1_x * weight2_x + weight1_y * weight2_y + weight1_z * weight2_z)
enddo
enddo
return
end subroutine I_grade_gradu_naive2
! ---
subroutine I_grade_gradu_naive3(i, j, k, l, int)
implicit none
integer, intent(in) :: i, j, k, l
double precision, intent(out) :: int
integer :: ipoint, jpoint
double precision :: r1(3), r2(3)
double precision :: weight1, weight2
double precision :: aor_j, aor_l
double precision :: grad(3), e2_val, u12_val
double precision, external :: j1b_nucl, j12_mu
int = 0.d0
do ipoint = 1, n_points_final_grid ! r1
r1(1) = final_grid_points(1,ipoint)
r1(2) = final_grid_points(2,ipoint)
r1(3) = final_grid_points(3,ipoint)
call grad1_aos_ik_grad1_esquare(i, k, r1, grad)
weight1 = final_weight_at_r_vector(ipoint) * (grad(1) + grad(2) + grad(3))
do jpoint = 1, n_points_extra_final_grid ! r2
r2(1) = final_grid_points_extra(1,jpoint)
r2(2) = final_grid_points_extra(2,jpoint)
r2(3) = final_grid_points_extra(3,jpoint)
aor_j = aos_in_r_array_extra_transp(jpoint,j)
aor_l = aos_in_r_array_extra_transp(jpoint,l)
e2_val = j1b_nucl(r2)
u12_val = j12_mu(r1, r2)
weight2 = aor_j * aor_l * e2_val * e2_val * u12_val * u12_val * final_weight_at_r_vector_extra(jpoint)
int = int + 0.25d0 * weight1 * weight2
enddo
enddo
return
end subroutine I_grade_gradu_naive3
! ---
subroutine I_grade_gradu_naive4(i, j, k, l, int)
implicit none
integer, intent(in) :: i, j, k, l
double precision, intent(out) :: int
integer :: ipoint, jpoint
double precision :: r1(3), r2(3)
double precision :: weight1, weight2
double precision :: aor_j, aor_l, aor_k, aor_i
double precision :: grad(3), e2_val, u12_val
double precision, external :: j1b_nucl, j12_mu
int = 0.d0
do ipoint = 1, n_points_final_grid ! r1
r1(1) = final_grid_points(1,ipoint)
r1(2) = final_grid_points(2,ipoint)
r1(3) = final_grid_points(3,ipoint)
aor_i = aos_in_r_array_transp(ipoint,i)
aor_k = aos_in_r_array_transp(ipoint,k)
weight1 = final_weight_at_r_vector(ipoint) * ( aor_k * aor_i * v_1b_square_lapl(ipoint) &
+ (aor_k * aos_grad_in_r_array_transp_bis(ipoint,i,1) + aor_i * aos_grad_in_r_array_transp_bis(ipoint,k,1)) * v_1b_square_grad(ipoint,1) &
+ (aor_k * aos_grad_in_r_array_transp_bis(ipoint,i,2) + aor_i * aos_grad_in_r_array_transp_bis(ipoint,k,2)) * v_1b_square_grad(ipoint,2) &
+ (aor_k * aos_grad_in_r_array_transp_bis(ipoint,i,3) + aor_i * aos_grad_in_r_array_transp_bis(ipoint,k,3)) * v_1b_square_grad(ipoint,3) )
do jpoint = 1, n_points_extra_final_grid ! r2
r2(1) = final_grid_points_extra(1,jpoint)
r2(2) = final_grid_points_extra(2,jpoint)
r2(3) = final_grid_points_extra(3,jpoint)
aor_j = aos_in_r_array_extra_transp(jpoint,j)
aor_l = aos_in_r_array_extra_transp(jpoint,l)
e2_val = j1b_nucl(r2)
u12_val = j12_mu(r1, r2)
weight2 = aor_j * aor_l * e2_val * e2_val * u12_val * u12_val * final_weight_at_r_vector_extra(jpoint)
int = int + 0.25d0 * weight1 * weight2
enddo
enddo
return
end subroutine I_grade_gradu_naive4
! ---
subroutine I_grade_gradu_seminaive(i, j, k, l, int)
implicit none
integer, intent(in) :: i, j, k, l
double precision, intent(out) :: int
integer :: ipoint
double precision :: r1(3)
double precision :: weight1
double precision :: aor_i, aor_k
int = 0.d0
do ipoint = 1, n_points_final_grid ! r1
aor_i = aos_in_r_array_transp(ipoint,i)
aor_k = aos_in_r_array_transp(ipoint,k)
weight1 = 0.25d0 * final_weight_at_r_vector(ipoint) * ( aor_k * aor_i * v_1b_square_lapl(ipoint) &
+ (aor_k * aos_grad_in_r_array_transp_bis(ipoint,i,1) + aor_i * aos_grad_in_r_array_transp_bis(ipoint,k,1)) * v_1b_square_grad(ipoint,1) &
+ (aor_k * aos_grad_in_r_array_transp_bis(ipoint,i,2) + aor_i * aos_grad_in_r_array_transp_bis(ipoint,k,2)) * v_1b_square_grad(ipoint,2) &
+ (aor_k * aos_grad_in_r_array_transp_bis(ipoint,i,3) + aor_i * aos_grad_in_r_array_transp_bis(ipoint,k,3)) * v_1b_square_grad(ipoint,3) )
int = int + weight1 * int2_u2_j1b2(j,l,ipoint)
enddo
return
end subroutine I_grade_gradu_seminaive
! ---
subroutine aos_ik_grad1_esquare(i, k, r1, val)
implicit none
integer, intent(in) :: i, k
double precision, intent(in) :: r1(3)
double precision, intent(out) :: val(3)
double precision :: tmp
double precision :: der(3), aos_array(ao_num), aos_grad_array(3,ao_num)
call give_all_aos_and_grad_at_r(r1, aos_array, aos_grad_array)
call grad1_j1b_nucl_square_num(r1, der)
tmp = aos_array(i) * aos_array(k)
val(1) = tmp * der(1)
val(2) = tmp * der(2)
val(3) = tmp * der(3)
return
end subroutine phi_ik_grad1_esquare
! ---
subroutine grad1_aos_ik_grad1_esquare(i, k, r1, grad)
implicit none
integer, intent(in) :: i, k
double precision, intent(in) :: r1(3)
double precision, intent(out) :: grad(3)
double precision :: r(3), eps, tmp_eps, val_p(3), val_m(3)
eps = 1d-5
tmp_eps = 0.5d0 / eps
r(1:3) = r1(1:3)
r(1) = r(1) + eps
call aos_ik_grad1_esquare(i, k, r, val_p)
r(1) = r(1) - 2.d0 * eps
call aos_ik_grad1_esquare(i, k, r, val_m)
r(1) = r(1) + eps
grad(1) = tmp_eps * (val_p(1) - val_m(1))
r(2) = r(2) + eps
call aos_ik_grad1_esquare(i, k, r, val_p)
r(2) = r(2) - 2.d0 * eps
call aos_ik_grad1_esquare(i, k, r, val_m)
r(2) = r(2) + eps
grad(2) = tmp_eps * (val_p(2) - val_m(2))
r(3) = r(3) + eps
call aos_ik_grad1_esquare(i, k, r, val_p)
r(3) = r(3) - 2.d0 * eps
call aos_ik_grad1_esquare(i, k, r, val_m)
r(3) = r(3) + eps
grad(3) = tmp_eps * (val_p(3) - val_m(3))
return
end subroutine grad1_aos_ik_grad1_esquare
! ---
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