diff --git a/src/ao_many_one_e_ints/grad2_jmu_modif.irp.f b/src/ao_many_one_e_ints/grad2_jmu_modif.irp.f index fb4d71f3..7c68de75 100644 --- a/src/ao_many_one_e_ints/grad2_jmu_modif.irp.f +++ b/src/ao_many_one_e_ints/grad2_jmu_modif.irp.f @@ -164,7 +164,7 @@ END_PROVIDER ! --- -BEGIN_PROVIDER [ double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final_grid)] +BEGIN_PROVIDER [double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final_grid)] BEGIN_DOC ! diff --git a/src/non_h_ints_mu/debug_fit.irp.f b/src/non_h_ints_mu/debug_fit.irp.f index 5995bffa..547fd198 100644 --- a/src/non_h_ints_mu/debug_fit.irp.f +++ b/src/non_h_ints_mu/debug_fit.irp.f @@ -18,13 +18,13 @@ program debug_fit PROVIDE mu_erf j1b_pen !call test_j1b_nucl() - call test_grad_j1b_nucl() + !call test_grad_j1b_nucl() !call test_lapl_j1b_nucl() !call test_list_b2() - !call test_list_b3() + call test_list_b3() - call test_fit_u() + !call test_fit_u() !call test_fit_u2() !call test_fit_ugradu() @@ -236,16 +236,25 @@ subroutine test_list_b3() integer :: ipoint double precision :: acc_ij, acc_tot, eps_ij, i_exc, i_tmp, i_num, normalz double precision :: r(3) - double precision, external :: j1b_nucl + double precision :: grad_num(3), eps_der, eps_lap, tmp_der, tmp_lap, i0, ip, im + double precision, external :: j1b_nucl_square print*, ' test_list_b3 ...' + eps_ij = 1d-7 + + eps_der = 1d-5 + tmp_der = 0.5d0 / eps_der + + eps_lap = 1d-4 + tmp_lap = 1.d0 / (eps_lap*eps_lap) + + ! --- + PROVIDE v_1b_list_b3 - eps_ij = 1d-7 acc_tot = 0.d0 normalz = 0.d0 - do ipoint = 1, n_points_final_grid r(1) = final_grid_points(1,ipoint) @@ -253,8 +262,7 @@ subroutine test_list_b3() r(3) = final_grid_points(3,ipoint) i_exc = v_1b_list_b3(ipoint) - i_tmp = j1b_nucl(r) - i_num = i_tmp * i_tmp + i_num = j1b_nucl_square(r) acc_ij = dabs(i_exc - i_num) if(acc_ij .gt. eps_ij) then print *, ' problem in list_b3 on', ipoint @@ -267,8 +275,136 @@ subroutine test_list_b3() normalz += dabs(i_num) enddo - print*, ' acc_tot = ', acc_tot - print*, ' normalz = ', normalz + print*, ' acc_tot on val = ', acc_tot + print*, ' normalz on val = ', normalz + + ! --- + + PROVIDE v_1b_square_grad + + acc_tot = 0.d0 + normalz = 0.d0 + 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) + + i_exc = v_1b_square_grad(ipoint,1) + r(1) = r(1) + eps_der + ip = j1b_nucl_square(r) + r(1) = r(1) - 2.d0 * eps_der + im = j1b_nucl_square(r) + r(1) = r(1) + eps_der + i_num = tmp_der * (ip - im) + acc_ij = dabs(i_exc - i_num) + if(acc_ij .gt. eps_ij) then + print *, ' problem in grad_x list_b3 on', ipoint + print *, ' r = ', r + print *, ' r2 = ', r(1)*r(1) + r(2)*r(2) + r(3)*r(3) + print *, ' analyt = ', i_exc + print *, ' numeri = ', i_num + print *, ' diff = ', acc_ij + endif + acc_tot += acc_ij + normalz += dabs(i_num) + + i_exc = v_1b_square_grad(ipoint,2) + r(2) = r(2) + eps_der + ip = j1b_nucl_square(r) + r(2) = r(2) - 2.d0 * eps_der + im = j1b_nucl_square(r) + r(2) = r(2) + eps_der + i_num = tmp_der * (ip - im) + acc_ij = dabs(i_exc - i_num) + if(acc_ij .gt. eps_ij) then + print *, ' problem in grad_y list_b3 on', ipoint + print *, ' r = ', r + print *, ' r2 = ', r(1)*r(1) + r(2)*r(2) + r(3)*r(3) + print *, ' analyt = ', i_exc + print *, ' numeri = ', i_num + print *, ' diff = ', acc_ij + endif + acc_tot += acc_ij + normalz += dabs(i_num) + + i_exc = v_1b_square_grad(ipoint,3) + r(3) = r(3) + eps_der + ip = j1b_nucl_square(r) + r(3) = r(3) - 2.d0 * eps_der + im = j1b_nucl_square(r) + r(3) = r(3) + eps_der + i_num = tmp_der * (ip - im) + acc_ij = dabs(i_exc - i_num) + if(acc_ij .gt. eps_ij) then + print *, ' problem in grad_z list_b3 on', ipoint + print *, ' r = ', r + print *, ' r2 = ', r(1)*r(1) + r(2)*r(2) + r(3)*r(3) + print *, ' analyt = ', i_exc + print *, ' numeri = ', i_num + print *, ' diff = ', acc_ij + endif + acc_tot += acc_ij + normalz += dabs(i_num) + enddo + + print*, ' acc_tot on grad = ', acc_tot + print*, ' normalz on grad = ', normalz + + ! --- + + PROVIDE v_1b_square_lapl + + acc_tot = 0.d0 + normalz = 0.d0 + 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) + i0 = j1b_nucl_square(r) + + i_exc = v_1b_square_lapl(ipoint) + + r(1) = r(1) + eps_lap + ip = j1b_nucl_square(r) + r(1) = r(1) - 2.d0 * eps_lap + im = j1b_nucl_square(r) + r(1) = r(1) + eps_lap + i_num = tmp_lap * (ip - 2.d0 * i0 + im) + + r(2) = r(2) + eps_lap + ip = j1b_nucl_square(r) + r(2) = r(2) - 2.d0 * eps_lap + im = j1b_nucl_square(r) + r(2) = r(2) + eps_lap + i_num = i_num + tmp_lap * (ip - 2.d0 * i0 + im) + + r(3) = r(3) + eps_lap + ip = j1b_nucl_square(r) + r(3) = r(3) - 2.d0 * eps_lap + im = j1b_nucl_square(r) + r(3) = r(3) + eps_lap + i_num = i_num + tmp_lap * (ip - 2.d0 * i0 + im) + + acc_ij = dabs(i_exc - i_num) + if(acc_ij .gt. eps_ij) then + print *, ' problem in lapl list_b3 on', ipoint + print *, ' r = ', r + print *, ' r2 = ', r(1)*r(1) + r(2)*r(2) + r(3)*r(3) + print *, ' analyt = ', i_exc + print *, ' numeri = ', i_num + print *, ' diff = ', acc_ij + endif + + acc_tot += acc_ij + normalz += dabs(i_num) + enddo + + print*, ' acc_tot on lapl = ', acc_tot + print*, ' normalz on lapl = ', normalz + + ! --- return end subroutine test_list_b3 diff --git a/src/non_h_ints_mu/grad_squared.irp.f b/src/non_h_ints_mu/grad_squared.irp.f index c93f62de..b4ddb606 100644 --- a/src/non_h_ints_mu/grad_squared.irp.f +++ b/src/non_h_ints_mu/grad_squared.irp.f @@ -17,7 +17,7 @@ BEGIN_PROVIDER [ double precision, gradu_squared_u_ij_mu, (ao_num, ao_num, n_poi ! ! if J(r1,r2) = u12 x v1 x v2 ! - ! gradu_squared_u_ij_mu = -0.50 x \int r2 \phi_i(2) \phi_j(2) [ v1^2 v2^2 ((grad_1 u12)^2 + (grad_2 u12^2)]) + u12^2 v2^2 (grad_1 v1)^2 + 2 u12 v1 v2^2 (grad_1 u12) . (grad_1 v1) ] + ! gradu_squared_u_ij_mu = -0.50 x \int r2 \phi_i(2) \phi_j(2) [ v1^2 v2^2 ((grad_1 u12)^2 + (grad_2 u12^2)) + u12^2 v2^2 (grad_1 v1)^2 + 2 u12 v1 v2^2 (grad_1 u12) . (grad_1 v1) ] ! = -0.25 x v1^2 \int r2 \phi_i(2) \phi_j(2) [1 - erf(mu r12)]^2 v2^2 ! + -0.50 x (grad_1 v1)^2 \int r2 \phi_i(2) \phi_j(2) u12^2 v2^2 ! + -1.00 x v1 (grad_1 v1) \int r2 \phi_i(2) \phi_j(2) (grad_1 u12) v2^2 @@ -358,7 +358,8 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao implicit none integer :: ipoint, i, j, k, l - double precision :: weight1, ao_ik_r, ao_i_r + 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(:,:,:), tmp(:,:,:) @@ -373,16 +374,18 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao else + ! --- + PROVIDE int2_grad1_u12_square_ao allocate(b_mat(n_points_final_grid,ao_num,ao_num)) b_mat = 0.d0 - !$OMP PARALLEL & - !$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) - !$OMP DO SCHEDULE (static) + !$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 @@ -390,13 +393,57 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao enddo enddo enddo - !$OMP END DO - !$OMP END PARALLEL + !$OMP END DO + !$OMP END PARALLEL tc_grad_square_ao = 0.d0 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, b_mat(1,1,1), n_points_final_grid & , 0.d0, tc_grad_square_ao, ao_num*ao_num) + + ! --- + + if((j1b_type .eq. 3) .or. (j1b_type .eq. 4)) then + + ! an additional term is added here directly instead of + ! being added in int2_grad1_u12_square_ao for performance + ! note that the factor + + 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 & + , 1.d0, tc_grad_square_ao, ao_num*ao_num) + endif + + ! --- + deallocate(b_mat) call sum_A_At(tc_grad_square_ao(1,1,1,1), ao_num*ao_num) diff --git a/src/non_h_ints_mu/j12_nucl_utils.irp.f b/src/non_h_ints_mu/j12_nucl_utils.irp.f index 63a9db4b..079cb388 100644 --- a/src/non_h_ints_mu/j12_nucl_utils.irp.f +++ b/src/non_h_ints_mu/j12_nucl_utils.irp.f @@ -59,7 +59,7 @@ BEGIN_PROVIDER [ double precision, v_1b, (n_points_final_grid)] else - print*, 'j1b_type = ', j1b_pen, 'is not implemented' + print*, 'j1b_type = ', j1b_pen, 'is not implemented for v_1b' stop endif @@ -172,7 +172,7 @@ BEGIN_PROVIDER [ double precision, v_1b_lapl, (n_points_final_grid)] implicit none integer :: ipoint, i, j, phase double precision :: x, y, z, dx, dy, dz - double precision :: a, d, e, b + double precision :: a, e, b double precision :: fact_r double precision :: ax_der, ay_der, az_der, a_expo @@ -283,6 +283,56 @@ BEGIN_PROVIDER [ double precision, v_1b_list_b3, (n_points_final_grid)] END_PROVIDER +! --- + + BEGIN_PROVIDER [double precision, v_1b_square_grad, (n_points_final_grid,3)] +&BEGIN_PROVIDER [double precision, v_1b_square_lapl, (n_points_final_grid) ] + + implicit none + integer :: ipoint, i + double precision :: x, y, z, dx, dy, dz, r2 + double precision :: coef, expo, a_expo, tmp + double precision :: fact_x, fact_y, fact_z, fact_r + + PROVIDE List_all_comb_b3_coef List_all_comb_b3_expo List_all_comb_b3_cent + + 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) + + fact_x = 0.d0 + fact_y = 0.d0 + fact_z = 0.d0 + fact_r = 0.d0 + do i = 1, List_all_comb_b3_size + + coef = List_all_comb_b3_coef(i) + expo = List_all_comb_b3_expo(i) + + dx = x - List_all_comb_b3_cent(1,i) + dy = y - List_all_comb_b3_cent(2,i) + dz = z - List_all_comb_b3_cent(3,i) + r2 = dx * dx + dy * dy + dz * dz + + a_expo = expo * r2 + tmp = coef * expo * dexp(-a_expo) + + fact_x += tmp * dx + fact_y += tmp * dy + fact_z += tmp * dz + fact_r += tmp * (3.d0 - 2.d0 * a_expo) + enddo + + v_1b_square_grad(ipoint,1) = -2.d0 * fact_x + v_1b_square_grad(ipoint,2) = -2.d0 * fact_y + v_1b_square_grad(ipoint,3) = -2.d0 * fact_z + v_1b_square_lapl(ipoint) = -2.d0 * fact_r + enddo + +END_PROVIDER + ! --- double precision function j12_mu_r12(r12) diff --git a/src/non_h_ints_mu/jast_deriv.irp.f b/src/non_h_ints_mu/jast_deriv.irp.f index 4cfd13d2..cbd0b406 100644 --- a/src/non_h_ints_mu/jast_deriv.irp.f +++ b/src/non_h_ints_mu/jast_deriv.irp.f @@ -164,7 +164,7 @@ double precision function j12_mu(r1, r2) double precision, intent(in) :: r1(3), r2(3) double precision :: mu_tmp, r12 - if((j1b_type .ge. 100) .and. (j1b_type .lt. 200)) then + if((j1b_type .ge. 0) .and. (j1b_type .lt. 200)) then r12 = dsqrt( (r1(1) - r2(1)) * (r1(1) - r2(1)) & + (r1(2) - r2(2)) * (r1(2) - r2(2)) & @@ -175,7 +175,7 @@ double precision function j12_mu(r1, r2) else - print *, ' j1b_type = ', j1b_type, 'not implemented yet' + print *, ' j1b_type = ', j1b_type, 'not implemented for j12_mu' stop endif @@ -196,7 +196,7 @@ subroutine grad1_j12_mu(r1, r2, grad) grad = 0.d0 - if((j1b_type .ge. 100) .and. (j1b_type .lt. 200)) then + if((j1b_type .ge. 0) .and. (j1b_type .lt. 200)) then dx = r1(1) - r2(1) dy = r1(2) - r2(2) @@ -252,7 +252,7 @@ double precision function j1b_nucl(r) integer :: i double precision :: a, d, e, x, y, z - if(j1b_type .eq. 102) then + if((j1b_type .eq. 2) .or. (j1b_type .eq. 102)) then j1b_nucl = 1.d0 do i = 1, nucl_num @@ -263,7 +263,7 @@ double precision function j1b_nucl(r) j1b_nucl = j1b_nucl - dexp(-a*dsqrt(d)) enddo - elseif(j1b_type .eq. 103) then + elseif((j1b_type .eq. 3) .or. (j1b_type .eq. 103)) then j1b_nucl = 1.d0 do i = 1, nucl_num @@ -275,7 +275,7 @@ double precision function j1b_nucl(r) j1b_nucl = j1b_nucl * e enddo - elseif(j1b_type .eq. 104) then + elseif((j1b_type .eq. 4) .or. (j1b_type .eq. 104)) then j1b_nucl = 1.d0 do i = 1, nucl_num @@ -286,7 +286,7 @@ double precision function j1b_nucl(r) j1b_nucl = j1b_nucl - dexp(-a*d) enddo - elseif(j1b_type .eq. 105) then + elseif((j1b_type .eq. 5) .or. (j1b_type .eq. 105)) then j1b_nucl = 1.d0 do i = 1, nucl_num @@ -300,7 +300,7 @@ double precision function j1b_nucl(r) else - print *, ' j1b_type = ', j1b_type, 'not implemented yet' + print *, ' j1b_type = ', j1b_type, 'not implemented for j1b_nucl' stop endif @@ -310,6 +310,75 @@ end function j1b_nucl ! --- +double precision function j1b_nucl_square(r) + + implicit none + double precision, intent(in) :: r(3) + integer :: i + double precision :: a, d, e, x, y, z + + if((j1b_type .eq. 2) .or. (j1b_type .eq. 102)) then + + j1b_nucl_square = 1.d0 + do i = 1, nucl_num + a = j1b_pen(i) + d = ( (r(1) - nucl_coord(i,1)) * (r(1) - nucl_coord(i,1)) & + + (r(2) - nucl_coord(i,2)) * (r(2) - nucl_coord(i,2)) & + + (r(3) - nucl_coord(i,3)) * (r(3) - nucl_coord(i,3)) ) + j1b_nucl_square = j1b_nucl_square - dexp(-a*dsqrt(d)) + enddo + j1b_nucl_square = j1b_nucl_square * j1b_nucl_square + + elseif((j1b_type .eq. 3) .or. (j1b_type .eq. 103)) then + + j1b_nucl_square = 1.d0 + do i = 1, nucl_num + a = j1b_pen(i) + d = ( (r(1) - nucl_coord(i,1)) * (r(1) - nucl_coord(i,1)) & + + (r(2) - nucl_coord(i,2)) * (r(2) - nucl_coord(i,2)) & + + (r(3) - nucl_coord(i,3)) * (r(3) - nucl_coord(i,3)) ) + e = 1.d0 - dexp(-a*d) + j1b_nucl_square = j1b_nucl_square * e + enddo + j1b_nucl_square = j1b_nucl_square * j1b_nucl_square + + elseif((j1b_type .eq. 4) .or. (j1b_type .eq. 104)) then + + j1b_nucl_square = 1.d0 + do i = 1, nucl_num + a = j1b_pen(i) + d = ( (r(1) - nucl_coord(i,1)) * (r(1) - nucl_coord(i,1)) & + + (r(2) - nucl_coord(i,2)) * (r(2) - nucl_coord(i,2)) & + + (r(3) - nucl_coord(i,3)) * (r(3) - nucl_coord(i,3)) ) + j1b_nucl_square = j1b_nucl_square - dexp(-a*d) + enddo + j1b_nucl_square = j1b_nucl_square * j1b_nucl_square + + elseif((j1b_type .eq. 5) .or. (j1b_type .eq. 105)) then + + j1b_nucl_square = 1.d0 + do i = 1, nucl_num + a = j1b_pen(i) + x = r(1) - nucl_coord(i,1) + y = r(2) - nucl_coord(i,2) + z = r(3) - nucl_coord(i,3) + d = x*x + y*y + z*z + j1b_nucl_square = j1b_nucl_square - dexp(-a*d*d) + enddo + j1b_nucl_square = j1b_nucl_square * j1b_nucl_square + + else + + print *, ' j1b_type = ', j1b_type, 'not implemented for j1b_nucl_square' + stop + + endif + + return +end function j1b_nucl_square + +! --- + subroutine grad1_j1b_nucl(r, grad) implicit none @@ -321,7 +390,7 @@ subroutine grad1_j1b_nucl(r, grad) double precision :: fact_x, fact_y, fact_z double precision :: ax_der, ay_der, az_der, a_expo - if(j1b_type .eq. 102) then + if((j1b_type .eq. 2) .or. (j1b_type .eq. 102)) then fact_x = 0.d0 fact_y = 0.d0 @@ -343,7 +412,7 @@ subroutine grad1_j1b_nucl(r, grad) grad(2) = fact_y grad(3) = fact_z - elseif(j1b_type .eq. 103) then + elseif((j1b_type .eq. 3) .or. (j1b_type .eq. 103)) then x = r(1) y = r(2) @@ -382,7 +451,7 @@ subroutine grad1_j1b_nucl(r, grad) grad(2) = fact_y grad(3) = fact_z - elseif(j1b_type .eq. 104) then + elseif((j1b_type .eq. 4) .or. (j1b_type .eq. 104)) then fact_x = 0.d0 fact_y = 0.d0 @@ -404,7 +473,7 @@ subroutine grad1_j1b_nucl(r, grad) grad(2) = 2.d0 * fact_y grad(3) = 2.d0 * fact_z - elseif(j1b_type .eq. 105) then + elseif((j1b_type .eq. 5) .or. (j1b_type .eq. 105)) then fact_x = 0.d0 fact_y = 0.d0 @@ -428,7 +497,7 @@ subroutine grad1_j1b_nucl(r, grad) else - print *, ' j1b_type = ', j1b_type, 'not implemented yet' + print *, ' j1b_type = ', j1b_type, 'not implemented for grad1_j1b_nucl' stop endif @@ -520,3 +589,98 @@ subroutine mu_r_val_and_grad(r1, r2, mu_val, mu_der) end subroutine mu_r_val_and_grad ! --- + +subroutine grad1_j1b_nucl_square_num(r1, grad) + + implicit none + double precision, intent(in) :: r1(3) + double precision, intent(out) :: grad(3) + double precision :: r(3), eps, tmp_eps, vp, vm + double precision, external :: j1b_nucl_square + + eps = 1d-5 + tmp_eps = 0.5d0 / eps + + r(1:3) = r1(1:3) + + r(1) = r(1) + eps + vp = j1b_nucl_square(r) + r(1) = r(1) - 2.d0 * eps + vm = j1b_nucl_square(r) + r(1) = r(1) + eps + grad(1) = tmp_eps * (vp - vm) + + r(2) = r(2) + eps + vp = j1b_nucl_square(r) + r(2) = r(2) - 2.d0 * eps + vm = j1b_nucl_square(r) + r(2) = r(2) + eps + grad(2) = tmp_eps * (vp - vm) + + r(3) = r(3) + eps + vp = j1b_nucl_square(r) + r(3) = r(3) - 2.d0 * eps + vm = j1b_nucl_square(r) + r(3) = r(3) + eps + grad(3) = tmp_eps * (vp - vm) + + return +end subroutine grad1_j1b_nucl_square_num + +! --- + +subroutine grad1_j12_mu_square_num(r1, r2, grad) + + include 'constants.include.F' + + implicit none + double precision, intent(in) :: r1(3), r2(3) + double precision, intent(out) :: grad(3) + double precision :: r(3) + double precision :: eps, tmp_eps, vp, vm + double precision, external :: j12_mu_square + + eps = 1d-5 + tmp_eps = 0.5d0 / eps + + r(1:3) = r1(1:3) + + r(1) = r(1) + eps + vp = j12_mu_square(r, r2) + r(1) = r(1) - 2.d0 * eps + vm = j12_mu_square(r, r2) + r(1) = r(1) + eps + grad(1) = tmp_eps * (vp - vm) + + r(2) = r(2) + eps + vp = j12_mu_square(r, r2) + r(2) = r(2) - 2.d0 * eps + vm = j12_mu_square(r, r2) + r(2) = r(2) + eps + grad(2) = tmp_eps * (vp - vm) + + r(3) = r(3) + eps + vp = j12_mu_square(r, r2) + r(3) = r(3) - 2.d0 * eps + vm = j12_mu_square(r, r2) + r(3) = r(3) + eps + grad(3) = tmp_eps * (vp - vm) + + return +end subroutine grad1_j12_mu_square_num + +! --- + +double precision function j12_mu_square(r1, r2) + + implicit none + double precision, intent(in) :: r1(3), r2(3) + double precision, external :: j12_mu + + j12_mu_square = j12_mu(r1, r2) * j12_mu(r1, r2) + + return +end function j12_mu_square + +! --- + diff --git a/src/non_h_ints_mu/tc_integ.irp.f b/src/non_h_ints_mu/tc_integ.irp.f index 17c24d4b..efa9be43 100644 --- a/src/non_h_ints_mu/tc_integ.irp.f +++ b/src/non_h_ints_mu/tc_integ.irp.f @@ -221,18 +221,21 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p elseif((j1b_type .eq. 3) .or. (j1b_type .eq. 4)) then - PROVIDE u12sq_j1bsq u12_grad1_u12_j1b_grad1_j1b grad12_j12 + ! the term u12_grad1_u12_j1b_grad1_j1b is added directly for performance + !PROVIDE u12sq_j1bsq u12_grad1_u12_j1b_grad1_j1b grad12_j12 + PROVIDE u12sq_j1bsq grad12_j12 int2_grad1_u12_square_ao = 0.d0 !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (i, j, ipoint) & - !$OMP SHARED (int2_grad1_u12_square_ao, ao_num, n_points_final_grid, u12sq_j1bsq, u12_grad1_u12_j1b_grad1_j1b, grad12_j12) + !$OMP SHARED (int2_grad1_u12_square_ao, ao_num, n_points_final_grid, u12sq_j1bsq, grad12_j12) !$OMP DO SCHEDULE (static) do ipoint = 1, n_points_final_grid do j = 1, ao_num do i = 1, ao_num - int2_grad1_u12_square_ao(i,j,ipoint) = u12sq_j1bsq(i,j,ipoint) + u12_grad1_u12_j1b_grad1_j1b(i,j,ipoint) + 0.5d0 * grad12_j12(i,j,ipoint) + !int2_grad1_u12_square_ao(i,j,ipoint) = u12sq_j1bsq(i,j,ipoint) + u12_grad1_u12_j1b_grad1_j1b(i,j,ipoint) + 0.5d0 * grad12_j12(i,j,ipoint) + int2_grad1_u12_square_ao(i,j,ipoint) = u12sq_j1bsq(i,j,ipoint) + 0.5d0 * grad12_j12(i,j,ipoint) enddo enddo enddo diff --git a/src/non_h_ints_mu/test_non_h_ints.irp.f b/src/non_h_ints_mu/test_non_h_ints.irp.f index c535d0c5..a6e0a311 100644 --- a/src/non_h_ints_mu/test_non_h_ints.irp.f +++ b/src/non_h_ints_mu/test_non_h_ints.irp.f @@ -1,15 +1,25 @@ program test_non_h - implicit none + + 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 routine_grad_squared + !call routine_fit + + call test_ipp() end +! --- + subroutine routine_lapl_grad implicit none integer :: i,j,k,l @@ -100,3 +110,445 @@ subroutine routine_fit 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 + +! --- + + + + + + + diff --git a/src/tc_scf/tc_scf_energy.irp.f b/src/tc_scf/tc_scf_energy.irp.f index 5c643f19..833b48aa 100644 --- a/src/tc_scf/tc_scf_energy.irp.f +++ b/src/tc_scf/tc_scf_energy.irp.f @@ -1,5 +1,5 @@ - BEGIN_PROVIDER [ double precision, TC_HF_energy] + BEGIN_PROVIDER [ double precision, TC_HF_energy ] &BEGIN_PROVIDER [ double precision, TC_HF_one_e_energy] &BEGIN_PROVIDER [ double precision, TC_HF_two_e_energy]