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3dd43d5bba
qp2/plugins/local/non_h_ints_mu/test_non_h_ints.irp.f
AbdAmmar 3dd43d5bba fit of j1e in AO basis looks very different
2024-01-17 01:59:15 +01:00

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! ---
program test_non_h
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
if(tc_integ_type .eq. "numeric") then
my_extra_grid_becke = .True.
PROVIDE tc_grid2_a tc_grid2_r
my_n_pt_r_extra_grid = tc_grid2_r
my_n_pt_a_extra_grid = tc_grid2_a
touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
endif
PROVIDE j2e_type
PROVIDE j1e_type
PROVIDE env_type
print *, ' j2e_type = ', j2e_type
print *, ' j1e_type = ', j1e_type
print *, ' env_type = ', env_type
!call routine_fit()
!call test_ipp()
!call test_v_ij_u_cst_mu_env_an()
!call test_int2_grad1_u12_square_ao()
!call test_int2_grad1_u12_ao()
!call test_j1e_grad()
call test_j1e_fit_ao()
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_env_grad1_env
!$OMP PARALLEL &
!$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
!$OMP END PARALLEL
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, u12_grad1_u12_env_grad1_env(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
, 0.d0, I1, ao_num*ao_num)
! ---
! 2nd way
allocate(I2(ao_num,ao_num,ao_num,ao_num))
I2 = 0.d0
PROVIDE int2_u2_env2
b_mat = 0.d0
!$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 env_square_grad, env_square_lapl, aos_grad_in_r_array_transp_bis)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
weight1 = 0.25d0 * final_weight_at_r_vector(ipoint)
ao_i_r = aos_in_r_array_transp(ipoint,i)
ao_k_r = aos_in_r_array_transp(ipoint,k)
b_mat(ipoint,k,i) = weight1 * ( ao_k_r * ao_i_r * env_square_lapl(ipoint) &
+ (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,1) + ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1)) * env_square_grad(ipoint,1) &
+ (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,2) + ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2)) * env_square_grad(ipoint,2) &
+ (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,3) + ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3)) * env_square_grad(ipoint,3) )
enddo
enddo
enddo
!$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_env2(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 :: env_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 = env_nucl(r1)
call grad1_env_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 = env_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 :: env_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_env_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 = env_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 :: env_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 = env_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 :: env_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 * env_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)) * env_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)) * env_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)) * env_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 = env_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_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 * env_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)) * env_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)) * env_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)) * env_square_grad(ipoint,3) )
int = int + weight1 * int2_u2_env2(j,l,ipoint)
enddo
return
end
! ---
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_env_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
! ---
subroutine test_v_ij_u_cst_mu_env_an()
implicit none
integer :: i, j, ipoint
double precision :: I_old, I_new
double precision :: norm, accu, thr, diff
PROVIDE v_ij_u_cst_mu_env_an_old v_ij_u_cst_mu_env_an
thr = 1d-12
norm = 0.d0
accu = 0.d0
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = 1, ao_num
I_old = v_ij_u_cst_mu_env_an_old(j,i,ipoint)
I_new = v_ij_u_cst_mu_env_an (j,i,ipoint)
diff = dabs(I_new-I_old)
if(diff .gt. thr) then
print *, ' problem on:', j, i, ipoint
print *, ' old value :', I_old
print *, ' new value :', I_new
stop
endif
accu += diff
norm += dabs(I_old)
enddo
enddo
enddo
print*, ' accuracy(%) = ', 100.d0 * accu / norm
return
end
! ---
subroutine test_int2_grad1_u12_square_ao()
implicit none
integer :: i, j, ipoint
double precision :: I_old, I_new
double precision :: norm, accu, thr, diff
PROVIDE int2_grad1_u12_square_ao
PROVIDE int2_grad1_u12_square_ao_num_1shot
thr = 1d-8
norm = 0.d0
accu = 0.d0
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = 1, ao_num
I_old = int2_grad1_u12_square_ao_num_1shot(j,i,ipoint)
I_new = int2_grad1_u12_square_ao (j,i,ipoint)
!I_new = int2_grad1_u12_square_ao_num (j,i,ipoint)
diff = dabs(I_new-I_old)
if(diff .gt. thr) then
print *, ' problem on:', j, i, ipoint
print *, ' old value :', I_old
print *, ' new value :', I_new
!stop
endif
accu += diff
norm += dabs(I_old)
enddo
enddo
enddo
print*, ' accuracy(%) = ', 100.d0 * accu / norm
return
end
! ---
subroutine test_int2_grad1_u12_ao()
implicit none
integer :: i, j, ipoint, m
double precision :: I_old, I_new
double precision :: norm, accu, thr, diff
PROVIDE int2_grad1_u12_ao
PROVIDE int2_grad1_u12_ao_num_1shot
thr = 1d-8
norm = 0.d0
accu = 0.d0
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = 1, ao_num
do m = 1, 3
I_old = int2_grad1_u12_ao_num_1shot(j,i,ipoint,m)
I_new = int2_grad1_u12_ao (j,i,ipoint,m)
!I_new = int2_grad1_u12_ao_num (j,i,ipoint,m)
diff = dabs(I_new-I_old)
if(diff .gt. thr) then
print *, ' problem on:', j, i, ipoint, m
print *, ' old value :', I_old
print *, ' new value :', I_new
!stop
endif
accu += diff
norm += dabs(I_old)
enddo
enddo
enddo
enddo
print*, ' accuracy(%) = ', 100.d0 * accu / norm
return
end
! ---
subroutine test_j1e_grad()
implicit none
integer :: i, j, ipoint
double precision :: g
double precision :: x_loops, x_dgemm, diff, thr, accu, norm
double precision, allocatable :: pa(:,:), Pb(:,:), Pt(:,:)
double precision, allocatable :: x(:), y(:), z(:)
PROVIDE int2_grad1_u2e_ao
PROVIDE mo_coef
allocate(Pa(ao_num,ao_num), Pb(ao_num,ao_num), Pt(ao_num,ao_num))
call dgemm( 'N', 'T', ao_num, ao_num, elec_alpha_num, 1.d0 &
, mo_coef, size(mo_coef, 1), mo_coef, size(mo_coef, 1) &
, 0.d0, Pa, size(Pa, 1))
if(elec_alpha_num .eq. elec_beta_num) then
Pb = Pa
else
call dgemm( 'N', 'T', ao_num, ao_num, elec_beta_num, 1.d0 &
, mo_coef, size(mo_coef, 1), mo_coef, size(mo_coef, 1) &
, 0.d0, Pb, size(Pb, 1))
endif
Pt = Pa + Pa
g = 0.5d0 * (dble(elec_num) - 1.d0) / dble(elec_num)
allocate(x(n_points_final_grid), y(n_points_final_grid), z(n_points_final_grid))
do ipoint = 1, n_points_final_grid
x(ipoint) = 0.d0
y(ipoint) = 0.d0
z(ipoint) = 0.d0
do i = 1, ao_num
do j = 1, ao_num
x(ipoint) = x(ipoint) + g * Pt(i,j) * int2_grad1_u2e_ao(i,j,ipoint,1)
y(ipoint) = y(ipoint) + g * Pt(i,j) * int2_grad1_u2e_ao(i,j,ipoint,2)
z(ipoint) = z(ipoint) + g * Pt(i,j) * int2_grad1_u2e_ao(i,j,ipoint,3)
enddo
enddo
enddo
deallocate(Pa, Pb, Pt)
! ---
thr = 1d-10
norm = 0.d0
accu = 0.d0
do ipoint = 1, n_points_final_grid
x_loops = x (ipoint)
x_dgemm = j1e_gradx(ipoint)
diff = dabs(x_loops - x_dgemm)
if(diff .gt. thr) then
print *, ' problem in j1e_gradx on:', ipoint
print *, ' loops :', x_loops
print *, ' dgemm :', x_dgemm
stop
endif
accu += diff
norm += dabs(x_loops)
x_loops = y (ipoint)
x_dgemm = j1e_grady(ipoint)
diff = dabs(x_loops - x_dgemm)
if(diff .gt. thr) then
print *, ' problem in j1e_grady on:', ipoint
print *, ' loops :', x_loops
print *, ' dgemm :', x_dgemm
stop
endif
accu += diff
norm += dabs(x_loops)
x_loops = z (ipoint)
x_dgemm = j1e_gradz(ipoint)
diff = dabs(x_loops - x_dgemm)
if(diff .gt. thr) then
print *, ' problem in j1e_gradz on:', ipoint
print *, ' loops :', x_loops
print *, ' dgemm :', x_dgemm
stop
endif
accu += diff
norm += dabs(x_loops)
enddo
deallocate(x, y, z)
print*, ' accuracy(%) = ', 100.d0 * accu / norm
return
end
! ---
subroutine test_j1e_fit_ao()
implicit none
integer :: i, j, ipoint
double precision :: g, c
double precision :: x_loops, x_dgemm, diff, thr, accu, norm
double precision, allocatable :: pa(:,:), Pb(:,:), Pt(:,:)
double precision, allocatable :: x(:), y(:), z(:)
double precision, allocatable :: x_fit(:), y_fit(:), z_fit(:), coef_fit(:)
PROVIDE mo_coef
PROVIDE int2_grad1_u2e_ao
! ---
allocate(Pa(ao_num,ao_num), Pb(ao_num,ao_num), Pt(ao_num,ao_num))
call dgemm( 'N', 'T', ao_num, ao_num, elec_alpha_num, 1.d0 &
, mo_coef, size(mo_coef, 1), mo_coef, size(mo_coef, 1) &
, 0.d0, Pa, size(Pa, 1))
if(elec_alpha_num .eq. elec_beta_num) then
Pb = Pa
else
call dgemm( 'N', 'T', ao_num, ao_num, elec_beta_num, 1.d0 &
, mo_coef, size(mo_coef, 1), mo_coef, size(mo_coef, 1) &
, 0.d0, Pb, size(Pb, 1))
endif
Pt = Pa + Pa
allocate(x(n_points_final_grid), y(n_points_final_grid), z(n_points_final_grid))
g = 0.5d0 * (dble(elec_num) - 1.d0) / dble(elec_num)
call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2e_ao(1,1,1,1), ao_num*ao_num, Pt, 1, 0.d0, x, 1)
call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2e_ao(1,1,1,2), ao_num*ao_num, Pt, 1, 0.d0, y, 1)
call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2e_ao(1,1,1,3), ao_num*ao_num, Pt, 1, 0.d0, z, 1)
FREE int2_grad1_u2e_ao
deallocate(Pa, Pb, Pt)
! ---
allocate(x_fit(n_points_final_grid), y_fit(n_points_final_grid), z_fit(n_points_final_grid))
allocate(coef_fit(ao_num))
call get_j1e_coef_fit_ao(ao_num, coef_fit)
!print *, ' coef fit in AO:'
!print*, coef_fit
! !$OMP PARALLEL &
! !$OMP DEFAULT (NONE) &
! !$OMP PRIVATE (i, ipoint, c) &
! !$OMP SHARED (n_points_final_grid, ao_num, &
! !$OMP aos_grad_in_r_array, coef_fit, x_fit, y_fit, z_fit)
! !$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid
x_fit(ipoint) = 0.d0
y_fit(ipoint) = 0.d0
z_fit(ipoint) = 0.d0
do i = 1, ao_num
c = coef_fit(i)
x_fit(ipoint) = x_fit(ipoint) + c * aos_grad_in_r_array(i,ipoint,1)
y_fit(ipoint) = y_fit(ipoint) + c * aos_grad_in_r_array(i,ipoint,2)
z_fit(ipoint) = z_fit(ipoint) + c * aos_grad_in_r_array(i,ipoint,3)
enddo
enddo
! !$OMP END DO
! !$OMP END PARALLEL
deallocate(coef_fit)
! ---
thr = 1d-10
norm = 0.d0
accu = 0.d0
do ipoint = 1, n_points_final_grid
x_loops = x (ipoint)
x_dgemm = x_fit(ipoint)
diff = dabs(x_loops - x_dgemm)
!if(diff .gt. thr) then
! print *, ' problem in j1e_gradx on:', ipoint
! print *, ' loops :', x_loops
! print *, ' dgemm :', x_dgemm
! stop
!endif
accu += diff
norm += dabs(x_loops)
x_loops = y (ipoint)
x_dgemm = y_fit(ipoint)
diff = dabs(x_loops - x_dgemm)
!if(diff .gt. thr) then
! print *, ' problem in j1e_grady on:', ipoint
! print *, ' loops :', x_loops
! print *, ' dgemm :', x_dgemm
! stop
!endif
accu += diff
norm += dabs(x_loops)
x_loops = z (ipoint)
x_dgemm = z_fit(ipoint)
diff = dabs(x_loops - x_dgemm)
!if(diff .gt. thr) then
! print *, ' problem in j1e_gradz on:', ipoint
! print *, ' loops :', x_loops
! print *, ' dgemm :', x_dgemm
! stop
!endif
accu += diff
norm += dabs(x_loops)
enddo
deallocate(x, y, z)
deallocate(x_fit, y_fit, z_fit)
print*, ' fit accuracy (%) = ', 100.d0 * accu / norm
end
! ---
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