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qp2/plugins/local/non_h_ints_mu/test_non_h_ints.irp.f
AbdAmmar c9caec5f7e added Mu_Nu Jastrow
2024-02-04 13:22:26 +01:00

1530 lines
44 KiB
Fortran
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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()
!call test_tc_grad_and_lapl_ao_new()
!call test_tc_grad_square_ao_new()
!call test_fit_coef_A1()
!call test_fit_coef_inv()
call test_fit_coef_testinvA()
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
! ---
subroutine test_tc_grad_and_lapl_ao_new()
implicit none
integer :: i, j, k, l
double precision :: i_old, i_new, diff, thr, accu, norm
double precision, allocatable :: tc_grad_and_lapl_ao_old(:,:,:,:)
PROVIDE tc_grad_and_lapl_ao_new
thr = 1d-10
norm = 0.d0
accu = 0.d0
allocate(tc_grad_and_lapl_ao_old(ao_num,ao_num,ao_num,ao_num))
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_and_lapl_ao_old', action="read")
read(11) tc_grad_and_lapl_ao_old
close(11)
do i = 1, ao_num
do j = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
i_old = tc_grad_and_lapl_ao_old(l,k,j,i)
i_new = tc_grad_and_lapl_ao_new(l,k,j,i)
diff = dabs(i_old - i_new)
if(diff .gt. thr) then
print *, ' problem in tc_grad_and_lapl_ao_new on:', l, k, j, i
print *, ' old :', i_old
print *, ' new :', i_new
stop
endif
accu += diff
norm += dabs(i_old)
enddo
enddo
enddo
enddo
deallocate(tc_grad_and_lapl_ao_old)
print*, ' accuracy (%) = ', 100.d0 * accu / norm
end
! ---
subroutine test_tc_grad_square_ao_new()
implicit none
integer :: i, j, k, l
double precision :: i_old, i_new, diff, thr, accu, norm
double precision, allocatable :: tc_grad_square_ao_old(:,:,:,:)
PROVIDE tc_grad_square_ao_new
thr = 1d-10
norm = 0.d0
accu = 0.d0
allocate(tc_grad_square_ao_old(ao_num,ao_num,ao_num,ao_num))
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_square_ao_old', action="read")
read(11) tc_grad_square_ao_old
close(11)
do i = 1, ao_num
do j = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
i_old = tc_grad_square_ao_old(l,k,j,i)
i_new = tc_grad_square_ao_new(l,k,j,i)
diff = dabs(i_old - i_new)
if(diff .gt. thr) then
print *, ' problem in tc_grad_and_lapl_ao_new on:', l, k, j, i
print *, ' old :', i_old
print *, ' new :', i_new
stop
endif
accu += diff
norm += dabs(i_old)
enddo
enddo
enddo
enddo
deallocate(tc_grad_square_ao_old)
print*, ' accuracy (%) = ', 100.d0 * accu / norm
end
! ---
BEGIN_PROVIDER [double precision, tc_grad_square_ao_new, (ao_num, ao_num, ao_num, ao_num)]
implicit none
integer :: i, j, k, l, m, ipoint
double precision :: weight1, ao_k_r, ao_i_r
double precision :: der_envsq_x, der_envsq_y, der_envsq_z, lap_envsq
double precision :: time0, time1
double precision, allocatable :: b_mat(:,:,:,:), c_mat(:,:,:)
double precision, external :: get_ao_two_e_integral
PROVIDe tc_integ_type
PROVIDE env_type
PROVIDE j2e_type
PROVIDE j1e_type
call wall_time(time0)
print *, ' providing tc_grad_square_ao_new ...'
PROVIDE int2_grad1_u12_square_ao
allocate(c_mat(n_points_final_grid,ao_num,ao_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint) &
!$OMP SHARED (aos_in_r_array_transp, c_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
c_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 &
, int2_grad1_u12_square_ao(1,1,1), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
, 0.d0, tc_grad_square_ao_new, ao_num*ao_num)
FREE int2_grad1_u12_square_ao
if( (tc_integ_type .eq. "semi-analytic") .and. &
(j2e_type .eq. "Mu") .and. &
((env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss")) .and. &
use_ipp ) then
! an additional term is added here directly instead of
! being added in int2_grad1_u12_square_ao for performance
PROVIDE int2_u2_env2
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
!$OMP SHARED (aos_in_r_array_transp, c_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)
c_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, c_mat(1,1,1), n_points_final_grid &
, 1.d0, tc_grad_square_ao_new, ao_num*ao_num)
FREE int2_u2_env2
endif ! use_ipp
deallocate(c_mat)
call sum_A_At(tc_grad_square_ao_new(1,1,1,1), ao_num*ao_num)
call wall_time(time1)
print*, ' Wall time for tc_grad_square_ao_new (min) = ', (time1 - time0) / 60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_new, (ao_num, ao_num, ao_num, ao_num)]
implicit none
integer :: i, j, k, l, m, ipoint
double precision :: weight1, ao_k_r, ao_i_r
double precision :: der_envsq_x, der_envsq_y, der_envsq_z, lap_envsq
double precision :: time0, time1
double precision, allocatable :: b_mat(:,:,:,:), c_mat(:,:,:)
double precision, external :: get_ao_two_e_integral
PROVIDe tc_integ_type
PROVIDE env_type
PROVIDE j2e_type
PROVIDE j1e_type
call wall_time(time0)
print *, ' providing tc_grad_square_ao_new ...'
PROVIDE int2_grad1_u12_ao
allocate(b_mat(n_points_final_grid,ao_num,ao_num,3))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
!$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, b_mat, &
!$OMP ao_num, n_points_final_grid, final_weight_at_r_vector)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
weight1 = 0.5d0 * 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,1) = weight1 * (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))
b_mat(ipoint,k,i,2) = weight1 * (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))
b_mat(ipoint,k,i,3) = weight1 * (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))
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
tc_grad_and_lapl_ao_new = 0.d0
do m = 1, 3
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, -1.d0 &
, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num, b_mat(1,1,1,m), n_points_final_grid &
, 1.d0, tc_grad_and_lapl_ao_new, ao_num*ao_num)
enddo
deallocate(b_mat)
FREE int2_grad1_u12_ao
FREE int2_grad1_u2e_ao
call sum_A_At(tc_grad_and_lapl_ao_new(1,1,1,1), ao_num*ao_num)
call wall_time(time1)
print*, ' Wall time for tc_grad_and_lapl_ao_new (min) = ', (time1 - time0) / 60.d0
END_PROVIDER
! ---
subroutine test_fit_coef_A1()
implicit none
integer :: i, j, k, l, ij, kl, ipoint
double precision :: t1, t2
double precision :: accu, norm, diff
double precision, allocatable :: A1(:,:)
double precision, allocatable :: A2(:,:,:,:), tmp(:,:,:)
! ---
allocate(A1(ao_num*ao_num,ao_num*ao_num))
call wall_time(t1)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l, ij, kl, ipoint) &
!$OMP SHARED (n_points_final_grid, ao_num, &
!$OMP final_weight_at_r_vector, aos_in_r_array_transp, A1)
!$OMP DO COLLAPSE(2)
do k = 1, ao_num
do l = 1, ao_num
kl = (k-1)*ao_num + l
do i = 1, ao_num
do j = 1, ao_num
ij = (i-1)*ao_num + j
A1(ij,kl) = 0.d0
do ipoint = 1, n_points_final_grid
A1(ij,kl) += final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j) &
* aos_in_r_array_transp(ipoint,k) * aos_in_r_array_transp(ipoint,l)
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(t2)
print*, ' WALL TIME FOR A1 (min) =', (t2-t1)/60.d0
! ---
call wall_time(t1)
allocate(tmp(ao_num,ao_num,n_points_final_grid))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, ipoint) &
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp)
!$OMP DO COLLAPSE(2)
do j = 1, ao_num
do i = 1, ao_num
do ipoint = 1, n_points_final_grid
tmp(i,j,ipoint) = dsqrt(final_weight_at_r_vector(ipoint)) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
allocate(A2(ao_num,ao_num,ao_num,ao_num))
call dgemm( "N", "T", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, tmp(1,1,1), ao_num*ao_num, tmp(1,1,1), ao_num*ao_num &
, 0.d0, A2(1,1,1,1), ao_num*ao_num)
deallocate(tmp)
call wall_time(t2)
print*, ' WALL TIME FOR A2 (min) =', (t2-t1)/60.d0
! ---
accu = 0.d0
norm = 0.d0
do k = 1, ao_num
do l = 1, ao_num
kl = (k-1)*ao_num + l
do i = 1, ao_num
do j = 1, ao_num
ij = (i-1)*ao_num + j
diff = dabs(A2(j,i,l,k) - A1(ij,kl))
if(diff .gt. 1d-10) then
print *, ' problem in A2 on:', i, i, l, k
print *, ' A1 :', A1(ij,kl)
print *, ' A2 :', A2(j,i,l,k)
stop
endif
accu += diff
norm += dabs(A1(ij,kl))
enddo
enddo
enddo
enddo
deallocate(A1, A2)
print*, ' accuracy (%) = ', 100.d0 * accu / norm
return
end
! ---
subroutine test_fit_coef_inv()
implicit none
integer :: i, j, k, l, ij, kl, ipoint
integer :: n_svd, info, lwork, mn, m, n
double precision :: t1, t2
double precision :: accu, norm, diff
double precision :: cutoff_svd, D1_inv
double precision, allocatable :: A1(:,:), A1_inv(:,:), A1_tmp(:,:)
double precision, allocatable :: A2(:,:,:,:), tmp(:,:,:), A2_inv(:,:,:,:)
double precision, allocatable :: U(:,:), D(:), Vt(:,:), work(:), A2_tmp(:,:,:,:)
cutoff_svd = 5d-8
! ---
call wall_time(t1)
allocate(A1(ao_num*ao_num,ao_num*ao_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l, ij, kl, ipoint) &
!$OMP SHARED (n_points_final_grid, ao_num, &
!$OMP final_weight_at_r_vector, aos_in_r_array_transp, A1)
!$OMP DO COLLAPSE(2)
do k = 1, ao_num
do l = 1, ao_num
kl = (k-1)*ao_num + l
do i = 1, ao_num
do j = 1, ao_num
ij = (i-1)*ao_num + j
A1(ij,kl) = 0.d0
do ipoint = 1, n_points_final_grid
A1(ij,kl) += final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j) &
* aos_in_r_array_transp(ipoint,k) * aos_in_r_array_transp(ipoint,l)
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(t2)
print*, ' WALL TIME FOR A1 (min) =', (t2-t1)/60.d0
allocate(A1_inv(ao_num*ao_num,ao_num*ao_num))
call get_pseudo_inverse(A1, ao_num*ao_num, ao_num*ao_num, ao_num*ao_num, A1_inv, ao_num*ao_num, cutoff_svd)
call wall_time(t1)
print*, ' WALL TIME FOR A1_inv (min) =', (t1-t2)/60.d0
! ---
call wall_time(t1)
allocate(tmp(n_points_final_grid,ao_num,ao_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, ipoint) &
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp)
!$OMP DO COLLAPSE(2)
do j = 1, ao_num
do i = 1, ao_num
do ipoint = 1, n_points_final_grid
tmp(ipoint,i,j) = dsqrt(final_weight_at_r_vector(ipoint)) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
allocate(A2(ao_num,ao_num,ao_num,ao_num))
call dgemm( "T", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, tmp(1,1,1), n_points_final_grid, tmp(1,1,1), n_points_final_grid &
, 0.d0, A2(1,1,1,1), ao_num*ao_num)
deallocate(tmp)
call wall_time(t2)
print*, ' WALL TIME FOR A2 (min) =', (t2-t1)/60.d0
allocate(A1_tmp(ao_num*ao_num,ao_num*ao_num))
A1_tmp = A1
allocate(A2_tmp(ao_num,ao_num,ao_num,ao_num))
A2_tmp = A2
allocate(A2_inv(ao_num,ao_num,ao_num,ao_num))
allocate(D(ao_num*ao_num), U(ao_num*ao_num,ao_num*ao_num), Vt(ao_num*ao_num,ao_num*ao_num))
allocate(work(1))
lwork = -1
call dgesvd( 'S', 'A', ao_num*ao_num, ao_num*ao_num, A1_tmp(1,1), ao_num*ao_num &
!call dgesvd( 'S', 'A', ao_num*ao_num, ao_num*ao_num, A2_tmp(1,1,1,1), ao_num*ao_num &
, D(1), U(1,1), ao_num*ao_num, Vt(1,1), ao_num*ao_num, work, lwork, info)
if(info /= 0) then
print *, info, ': SVD failed'
stop
endif
LWORK = max(5*ao_num*ao_num, int(WORK(1)))
deallocate(work)
allocate(work(lwork))
call dgesvd( 'S', 'A', ao_num*ao_num, ao_num*ao_num, A1_tmp(1,1), ao_num*ao_num &
!call dgesvd( 'S', 'A', ao_num*ao_num, ao_num*ao_num, A2_tmp(1,1,1,1), ao_num*ao_num &
, D(1), U(1,1), ao_num*ao_num, Vt(1,1), ao_num*ao_num, work, lwork, info)
if(info /= 0) then
print *, info, ':: SVD failed'
stop 1
endif
deallocate(A2_tmp)
deallocate(work)
n_svd = 0
D1_inv = 1.d0 / D(1)
do ij = 1, ao_num*ao_num
if(D(ij)*D1_inv > cutoff_svd) then
D(ij) = 1.d0 / D(ij)
n_svd = n_svd + 1
else
D(ij) = 0.d0
endif
enddo
print*, ' n_svd = ', n_svd
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ij, kl) &
!$OMP SHARED (ao_num, n_svd, D, Vt)
!$OMP DO
do kl = 1, ao_num*ao_num
do ij = 1, n_svd
Vt(ij,kl) = Vt(ij,kl) * D(ij)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_svd, 1.d0 &
, U(1,1), ao_num*ao_num, Vt(1,1), ao_num*ao_num &
, 0.d0, A2_inv(1,1,1,1), ao_num*ao_num)
deallocate(D, U, Vt)
call wall_time(t1)
print*, ' WALL TIME FOR A2_inv (min) =', (t1-t2)/60.d0
! ---
accu = 0.d0
norm = 0.d0
do k = 1, ao_num
do l = 1, ao_num
kl = (k-1)*ao_num + l
do i = 1, ao_num
do j = 1, ao_num
ij = (i-1)*ao_num + j
diff = dabs(A2(j,i,l,k) - A1(ij,kl))
if(diff .gt. 1d-10) then
print *, ' problem in A2 on:', i, i, l, k
print *, ' A1 :', A1(ij,kl)
print *, ' A2 :', A2(j,i,l,k)
stop
endif
accu += diff
norm += dabs(A1(ij,kl))
enddo
enddo
enddo
enddo
print*, ' accuracy on A (%) = ', 100.d0 * accu / norm
accu = 0.d0
norm = 0.d0
do k = 1, ao_num
do l = 1, ao_num
kl = (k-1)*ao_num + l
do i = 1, ao_num
do j = 1, ao_num
ij = (i-1)*ao_num + j
diff = dabs(A2_inv(j,i,l,k) - A1_inv(ij,kl))
if(diff .gt. cutoff_svd) then
print *, ' problem in A2_inv on:', i, i, l, k
print *, ' A1_inv :', A1_inv(ij,kl)
print *, ' A2_inv :', A2_inv(j,i,l,k)
stop
endif
accu += diff
norm += dabs(A1_inv(ij,kl))
enddo
enddo
enddo
enddo
print*, ' accuracy on A_inv (%) = ', 100.d0 * accu / norm
deallocate(A1_inv, A2_inv)
deallocate(A1, A2)
return
end
! ---
subroutine test_fit_coef_testinvA()
implicit none
integer :: i, j, k, l, m, n, ij, kl, mn, ipoint
double precision :: t1, t2
double precision :: accu, norm, diff
double precision :: cutoff_svd
double precision, allocatable :: A1(:,:), A1_inv(:,:)
cutoff_svd = 1d-17
! ---
call wall_time(t1)
allocate(A1(ao_num*ao_num,ao_num*ao_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l, ij, kl, ipoint) &
!$OMP SHARED (n_points_final_grid, ao_num, &
!$OMP final_weight_at_r_vector, aos_in_r_array_transp, A1)
!$OMP DO COLLAPSE(2)
do k = 1, ao_num
do l = 1, ao_num
kl = (k-1)*ao_num + l
do i = 1, ao_num
do j = 1, ao_num
ij = (i-1)*ao_num + j
A1(ij,kl) = 0.d0
do ipoint = 1, n_points_final_grid
A1(ij,kl) += final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j) &
* aos_in_r_array_transp(ipoint,k) * aos_in_r_array_transp(ipoint,l)
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(t2)
print*, ' WALL TIME FOR A1 (min) =', (t2-t1)/60.d0
allocate(A1_inv(ao_num*ao_num,ao_num*ao_num))
call get_pseudo_inverse(A1, ao_num*ao_num, ao_num*ao_num, ao_num*ao_num, A1_inv, ao_num*ao_num, cutoff_svd)
call wall_time(t1)
print*, ' WALL TIME FOR A1_inv (min) =', (t1-t2)/60.d0
! ---
print*, ' check inv'
do kl = 1, ao_num*ao_num
do ij = 1, ao_num*ao_num
diff = 0.d0
do mn = 1, ao_num*ao_num
diff += A1(kl,mn) * A1_inv(mn,ij)
enddo
if(kl .eq. ij) then
accu += dabs(diff - 1.d0)
else
accu += dabs(diff - 0.d0)
endif
enddo
enddo
print*, ' accuracy (%) = ', accu * 100.d0
deallocate(A1, A1_inv)
return
end
! ---
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