diff --git a/plugins/local/non_h_ints_mu/jast_1e.irp.f b/plugins/local/non_h_ints_mu/jast_1e.irp.f index 4894f30b..e6a692b5 100644 --- a/plugins/local/non_h_ints_mu/jast_1e.irp.f +++ b/plugins/local/non_h_ints_mu/jast_1e.irp.f @@ -7,6 +7,12 @@ BEGIN_PROVIDER [double precision, j1e_val, (n_points_final_grid)] integer :: ipoint, i, j, p double precision :: x, y, z, dx, dy, dz, d2 double precision :: a, c, tmp + double precision :: time0, time1 + + PROVIDE j1e_type + + call wall_time(time0) + print*, ' providing j1e_val ...' if(j1e_type .eq. "none") then @@ -46,29 +52,40 @@ BEGIN_PROVIDER [double precision, j1e_val, (n_points_final_grid)] else - print *, ' Error: Unknown j1e_type = ', j1e_type + print *, ' Error in j1e_val: Unknown j1e_type = ', j1e_type stop endif + call wall_time(time1) + print*, ' Wall time for j1e_val (min) = ', (time1 - time0) / 60.d0 + call print_memory_usage() + END_PROVIDER ! --- - BEGIN_PROVIDER [double precision, j1e_dx, (n_points_final_grid)] -&BEGIN_PROVIDER [double precision, j1e_dy, (n_points_final_grid)] -&BEGIN_PROVIDER [double precision, j1e_dz, (n_points_final_grid)] + BEGIN_PROVIDER [double precision, j1e_gradx, (n_points_final_grid)] +&BEGIN_PROVIDER [double precision, j1e_grady, (n_points_final_grid)] +&BEGIN_PROVIDER [double precision, j1e_gradz, (n_points_final_grid)] implicit none - integer :: ipoint, i, j, p - double precision :: x, y, z, dx, dy, dz, d2 - double precision :: a, c, g, tmp_x, tmp_y, tmp_z + integer :: ipoint, i, j, p + double precision :: x, y, z, dx, dy, dz, d2 + double precision :: a, c, g, tmp_x, tmp_y, tmp_z + double precision :: time0, time1 + double precision, allocatable :: Pa(:,:), Pb(:,:), Pt(:,:) + + PROVIDE j1e_type + + call wall_time(time0) + print*, ' providing j1e_grad ...' if(j1e_type .eq. "none") then - j1e_dx = 0.d0 - j1e_dy = 0.d0 - j1e_dz = 0.d0 + j1e_gradx = 0.d0 + j1e_grady = 0.d0 + j1e_gradz = 0.d0 elseif(j1e_type .eq. "gauss") then @@ -104,14 +121,105 @@ END_PROVIDER enddo enddo - j1e_dx(ipoint) = tmp_x - j1e_dy(ipoint) = tmp_y - j1e_dz(ipoint) = tmp_z + j1e_gradx(ipoint) = 2.d0 * tmp_x + j1e_grady(ipoint) = 2.d0 * tmp_y + j1e_gradz(ipoint) = 2.d0 * tmp_z + enddo + + elseif(j1e_type .eq. "charge-harmonizer") then + + ! The - sign is in the integral over r2 + ! [(N-1)/2N] x \sum_{\mu,\nu} P_{\mu,\nu} \int dr2 [-1 * \grad_r1 J(r1,r2)] \phi_\mu(r2) \phi_nu(r2) + + PROVIDE elec_alpha_num elec_beta_num elec_num + PROVIDE mo_coef + PROVIDE int2_grad1_u2b_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 + Pb + + 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_u2b_ao(1,1,1,1), ao_num*ao_num, Pt, 1, 0.d0, j1e_gradx, 1) + call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2b_ao(1,1,1,2), ao_num*ao_num, Pt, 1, 0.d0, j1e_grady, 1) + call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2b_ao(1,1,1,3), ao_num*ao_num, Pt, 1, 0.d0, j1e_gradz, 1) + + deallocate(Pa, Pb, Pt) + + else + + print *, ' Error in j1e_grad: Unknown j1e_type = ', j1e_type + stop + + endif + + call wall_time(time1) + print*, ' Wall time for j1e_grad (min) = ', (time1 - time0) / 60.d0 + call print_memory_usage() + +END_PROVIDER + +! --- + +BEGIN_PROVIDER [double precision, j1e_lapl, (n_points_final_grid)] + + implicit none + integer :: ipoint, i, j, p + double precision :: x, y, z, dx, dy, dz, d2 + double precision :: a, c, g, tmp + + if(j1e_type .eq. "none") then + + j1e_lapl = 0.d0 + + elseif(j1e_type .eq. "gauss") then + + ! - \sum_{A} (r - R_A) \sum_p c_{p_A} \exp(-\alpha_{p_A} (r - R_A)^2) + + PROVIDE j1e_size j1e_coef j1e_expo + + 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) + + tmp = 0.d0 + do j = 1, nucl_num + + dx = x - nucl_coord(j,1) + dy = y - nucl_coord(j,2) + dz = z - nucl_coord(j,3) + d2 = dx*dx + dy*dy + dz*dz + + do p = 1, j1e_size + + c = j1e_coef(p,j) + a = j1e_expo(p,j) + g = c * a * dexp(-a*d2) + + tmp = tmp + (2.d0 * a * d2 - 3.d0) * g + enddo + enddo + + j1e_lapl(ipoint) = tmp enddo else - print *, ' Error: Unknown j1e_type = ', j1e_type + print *, ' Error in j1e_lapl: Unknown j1e_type = ', j1e_type stop endif @@ -120,4 +228,3 @@ END_PROVIDER ! --- - diff --git a/plugins/local/non_h_ints_mu/jast_1e_utils.irp.f b/plugins/local/non_h_ints_mu/jast_1e_utils.irp.f new file mode 100644 index 00000000..2cfde97a --- /dev/null +++ b/plugins/local/non_h_ints_mu/jast_1e_utils.irp.f @@ -0,0 +1,181 @@ + +! --- + +BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_final_grid, 3)] + + BEGIN_DOC + ! + ! int2_grad1_u2b_ao(i,j,ipoint,:) = \int dr2 [-1 * \grad_r1 J_2b(r1,r2)] \phi_i(r2) \phi_j(r2) + ! + ! where r1 = r(ipoint) + ! + END_DOC + + implicit none + integer :: ipoint, i, j, m, jpoint + double precision :: time0, time1 + double precision :: x, y, z, r2 + double precision :: dx, dy, dz + double precision :: tmp_ct + double precision :: tmp0, tmp1, tmp2 + double precision :: tmp0_x, tmp0_y, tmp0_z + double precision :: tmp1_x, tmp1_y, tmp1_z + + PROVIDE j2e_type + + call wall_time(time0) + + print*, ' providing int2_grad1_u2b_ao ...' + + if(tc_integ_type .eq. "numeric") then + + ! TODO combine 1shot & int2_grad1_u12_ao_num + + PROVIDE int2_grad1_u12_ao_num + int2_grad1_u2b_ao = int2_grad1_u12_ao_num + + !PROVIDE int2_grad1_u12_ao_num_1shot + !int2_grad1_u2b_ao = int2_grad1_u12_ao_num_1shot + + elseif(tc_integ_type .eq. "semi-analytic") then + + ! --- + + if((j2e_type .eq. "rs-dft") .and. (env_type .eq. "none")) then + + PROVIDE v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu + + int2_grad1_u2b_ao = 0.d0 + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (ipoint, i, j, x, y, z, tmp1) & + !$OMP SHARED ( ao_num, n_points_final_grid, final_grid_points & + !$OMP , v_ij_erf_rk_cst_mu, x_v_ij_erf_rk_cst_mu, int2_grad1_u2b_ao) + !$OMP DO SCHEDULE (static) + 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 + tmp1 = v_ij_erf_rk_cst_mu(i,j,ipoint) + int2_grad1_u2b_ao(i,j,ipoint,1) = 0.5d0 * (tmp1 * x - x_v_ij_erf_rk_cst_mu(i,j,ipoint,1)) + int2_grad1_u2b_ao(i,j,ipoint,2) = 0.5d0 * (tmp1 * y - x_v_ij_erf_rk_cst_mu(i,j,ipoint,2)) + int2_grad1_u2b_ao(i,j,ipoint,3) = 0.5d0 * (tmp1 * z - x_v_ij_erf_rk_cst_mu(i,j,ipoint,3)) + enddo + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + + elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "prod-gauss")) then + + PROVIDE env_type env_val env_grad + PROVIDE v_ij_erf_rk_cst_mu_env v_ij_u_cst_mu_env_an x_v_ij_erf_rk_cst_mu_env + + int2_grad1_u2b_ao = 0.d0 + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (ipoint, i, j, x, y, z, tmp0, tmp1, tmp2, tmp0_x, tmp0_y, tmp0_z) & + !$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, env_val, env_grad, & + !$OMP v_ij_erf_rk_cst_mu_env, v_ij_u_cst_mu_env_an, x_v_ij_erf_rk_cst_mu_env, int2_grad1_u2b_ao) + !$OMP DO SCHEDULE (static) + 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) + tmp0 = 0.5d0 * env_val(ipoint) + tmp0_x = env_grad(1,ipoint) + tmp0_y = env_grad(2,ipoint) + tmp0_z = env_grad(3,ipoint) + do j = 1, ao_num + do i = 1, ao_num + tmp1 = tmp0 * v_ij_erf_rk_cst_mu_env(i,j,ipoint) + tmp2 = v_ij_u_cst_mu_env_an(i,j,ipoint) + int2_grad1_u2b_ao(i,j,ipoint,1) = tmp1 * x - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,1) - tmp2 * tmp0_x + int2_grad1_u2b_ao(i,j,ipoint,2) = tmp1 * y - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,2) - tmp2 * tmp0_y + int2_grad1_u2b_ao(i,j,ipoint,3) = tmp1 * z - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,3) - tmp2 * tmp0_z + enddo + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + + elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "sum-gauss")) then + + PROVIDE mu_erf + PROVIDE env_type env_val env_grad + PROVIDE Ir2_rsdft_long_Du_0 Ir2_rsdft_long_Du_x Ir2_rsdft_long_Du_y Ir2_rsdft_long_Du_z Ir2_rsdft_long_Du_2 + PROVIDE Ir2_rsdft_gauss_Du + + tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf) + + int2_grad1_u2b_ao = 0.d0 + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, tmp1, tmp2, & + !$OMP tmp0_x, tmp0_y, tmp0_z, tmp1_x, tmp1_y, tmp1_z) & + !$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, & + !$OMP tmp_ct, env_val, env_grad, Ir2_rsdft_long_Du_0, & + !$OMP Ir2_rsdft_long_Du_x, Ir2_rsdft_long_Du_y, & + !$OMP Ir2_rsdft_long_Du_z, Ir2_rsdft_gauss_Du, & + !$OMP Ir2_rsdft_long_Du_2, int2_grad1_u2b_ao) + !$OMP DO SCHEDULE (static) + 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) + r2 = x*x + y*y + z*z + + dx = env_grad(1,ipoint) + dy = env_grad(2,ipoint) + dz = env_grad(3,ipoint) + + tmp0_x = 0.5d0 * (env_val(ipoint) * x + r2 * dx) + tmp0_y = 0.5d0 * (env_val(ipoint) * y + r2 * dy) + tmp0_z = 0.5d0 * (env_val(ipoint) * z + r2 * dz) + + tmp1 = 0.5d0 * env_val(ipoint) + + tmp1_x = tmp_ct * dx + tmp1_y = tmp_ct * dy + tmp1_z = tmp_ct * dz + + do j = 1, ao_num + do i = 1, ao_num + + tmp2 = 0.5d0 * Ir2_rsdft_long_Du_2(i,j,ipoint) - x * Ir2_rsdft_long_Du_x(i,j,ipoint) - y * Ir2_rsdft_long_Du_y(i,j,ipoint) - z * Ir2_rsdft_long_Du_z(i,j,ipoint) + + int2_grad1_u2b_ao(i,j,ipoint,1) = -Ir2_rsdft_long_Du_0(i,j,ipoint) * tmp0_x + tmp1 * Ir2_rsdft_long_Du_x(i,j,ipoint) - dx * tmp2 + tmp1_x * Ir2_rsdft_gauss_Du(i,j,ipoint) + int2_grad1_u2b_ao(i,j,ipoint,2) = -Ir2_rsdft_long_Du_0(i,j,ipoint) * tmp0_y + tmp1 * Ir2_rsdft_long_Du_y(i,j,ipoint) - dy * tmp2 + tmp1_y * Ir2_rsdft_gauss_Du(i,j,ipoint) + int2_grad1_u2b_ao(i,j,ipoint,3) = -Ir2_rsdft_long_Du_0(i,j,ipoint) * tmp0_z + tmp1 * Ir2_rsdft_long_Du_z(i,j,ipoint) - dz * tmp2 + tmp1_z * Ir2_rsdft_gauss_Du(i,j,ipoint) + enddo + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + + else + + print *, ' Error in int2_grad1_u2b_ao: Unknown Jastrow' + stop + + endif ! j2e_type + + else + + write(*, '(A, A, A)') ' Error: The integration type ', trim(tc_integ_type), ' has not been implemented yet' + stop + + endif ! tc_integ_type + + call wall_time(time1) + print*, ' wall time for int2_grad1_u2b_ao (min) =', (time1-time0)/60.d0 + call print_memory_usage() + +END_PROVIDER + +! --- + diff --git a/plugins/local/non_h_ints_mu/tc_integ.irp.f b/plugins/local/non_h_ints_mu/tc_integ.irp.f index cb1d2beb..10324251 100644 --- a/plugins/local/non_h_ints_mu/tc_integ.irp.f +++ b/plugins/local/non_h_ints_mu/tc_integ.irp.f @@ -119,8 +119,6 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f !$OMP END DO !$OMP END PARALLEL - FREE v_ij_erf_rk_cst_mu_env v_ij_u_cst_mu_env_an x_v_ij_erf_rk_cst_mu_env - elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "sum-gauss")) then PROVIDE mu_erf @@ -190,7 +188,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f PROVIDE elec_num PROVIDE ao_overlap - PROVIDE j1e_dx j1e_dy j1e_dz + PROVIDE j1e_gradx j1e_grady j1e_gradz tmp_ct = 1.d0 / (dble(elec_num) - 1.d0) @@ -198,12 +196,12 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f !$OMP DEFAULT (NONE) & !$OMP PRIVATE (ipoint, i, j, tmp0_x, tmp0_y, tmp0_z) & !$OMP SHARED (ao_num, n_points_final_grid, tmp_ct, & - !$OMP j1e_dx, j1e_dy, j1e_dz, ao_overlap, int2_grad1_u12_ao) + !$OMP j1e_gradx, j1e_grady, j1e_gradz, ao_overlap, int2_grad1_u12_ao) !$OMP DO SCHEDULE (static) do ipoint = 1, n_points_final_grid - tmp0_x = tmp_ct * j1e_dx(ipoint) - tmp0_y = tmp_ct * j1e_dy(ipoint) - tmp0_z = tmp_ct * j1e_dz(ipoint) + tmp0_x = tmp_ct * j1e_gradx(ipoint) + tmp0_y = tmp_ct * j1e_grady(ipoint) + tmp0_z = tmp_ct * j1e_gradz(ipoint) do j = 1, ao_num do i = 1, ao_num int2_grad1_u12_ao(i,j,ipoint,1) = int2_grad1_u12_ao(i,j,ipoint,1) + tmp0_x * ao_overlap(i,j) @@ -217,7 +215,13 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f else - FREE Ir2_rsdft_long_Du_0 Ir2_rsdft_long_Du_x Ir2_rsdft_long_Du_y Ir2_rsdft_long_Du_z Ir2_rsdft_gauss_Du Ir2_rsdft_long_Du_2 + if((j2e_type .eq. "rs-dft") .and. (env_type .eq. "none")) then + FREE v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu + elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "prod-gauss")) then + FREE v_ij_erf_rk_cst_mu_env v_ij_u_cst_mu_env_an x_v_ij_erf_rk_cst_mu_env + elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "sum-gauss")) then + FREE Ir2_rsdft_long_Du_0 Ir2_rsdft_long_Du_x Ir2_rsdft_long_Du_y Ir2_rsdft_long_Du_z Ir2_rsdft_gauss_Du Ir2_rsdft_long_Du_2 + endif endif ! j1e_type @@ -519,7 +523,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p PROVIDE elec_num PROVIDE ao_overlap - PROVIDE j1e_dx j1e_dy j1e_dz + PROVIDE j1e_gradx j1e_grady j1e_gradz tmp_ct1 = 1.0d0 / (dsqrt(dacos(-1.d0)) * mu_erf) tmp_ct2 = 1.0d0 / (dble(elec_num) - 1.d0) @@ -531,7 +535,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p !$OMP tmp0_x, tmp0_y, tmp0_z) & !$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, & !$OMP tmp_ct1, tmp_ct2, env_val, env_grad, & - !$OMP j1e_dx, j1e_dy, j1e_dz, & + !$OMP j1e_gradx, j1e_grady, j1e_gradz, & !$OMP Ir2_rsdft_long_Du_0, Ir2_rsdft_long_Du_2, & !$OMP Ir2_rsdft_long_Du_x, Ir2_rsdft_long_Du_y, & !$OMP Ir2_rsdft_long_Du_z, Ir2_rsdft_gauss_Du, & @@ -548,9 +552,9 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p dy1 = env_grad(2,ipoint) dz1 = env_grad(3,ipoint) - dx2 = j1e_dx(ipoint) - dy2 = j1e_dy(ipoint) - dz2 = j1e_dz(ipoint) + dx2 = j1e_gradx(ipoint) + dy2 = j1e_grady(ipoint) + dz2 = j1e_gradz(ipoint) dr12 = dx1*dx2 + dy1*dy2 + dz1*dz2 diff --git a/plugins/local/non_h_ints_mu/test_non_h_ints.irp.f b/plugins/local/non_h_ints_mu/test_non_h_ints.irp.f index c57f8400..6a30d909 100644 --- a/plugins/local/non_h_ints_mu/test_non_h_ints.irp.f +++ b/plugins/local/non_h_ints_mu/test_non_h_ints.irp.f @@ -26,28 +26,33 @@ program test_non_h !call test_v_ij_u_cst_mu_env_an() - call test_int2_grad1_u12_square_ao() - call test_int2_grad1_u12_ao() + !call test_int2_grad1_u12_square_ao() + !call test_int2_grad1_u12_ao() + + call test_j1e_grad() 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 + + 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() @@ -561,7 +566,7 @@ subroutine test_int2_grad1_u12_square_ao() print*, ' accuracy(%) = ', 100.d0 * accu / norm return -end subroutine test_int2_grad1_u12_square_ao +end ! --- @@ -605,7 +610,108 @@ subroutine test_int2_grad1_u12_ao() print*, ' accuracy(%) = ', 100.d0 * accu / norm return -end subroutine test_int2_grad1_u12_ao +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_u2b_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_u2b_ao(i,j,ipoint,1) + y(ipoint) = y(ipoint) + g * Pt(i,j) * int2_grad1_u2b_ao(i,j,ipoint,2) + z(ipoint) = z(ipoint) + g * Pt(i,j) * int2_grad1_u2b_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 ! ---