2023-02-06 19:00:35 +01:00
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! ---
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! TODO : strong optmization : write the loops in a different way
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! : for each couple of AO, the gaussian product are done once for all
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BEGIN_PROVIDER [ double precision, gradu_squared_u_ij_mu, (ao_num, ao_num, n_points_final_grid) ]
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BEGIN_DOC
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!
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! if J(r1,r2) = u12:
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!
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! gradu_squared_u_ij_mu = -0.50 x \int r2 [ (grad_1 u12)^2 + (grad_2 u12^2)] \phi_i(2) \phi_j(2)
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! = -0.25 x \int r2 (1 - erf(mu*r12))^2 \phi_i(2) \phi_j(2)
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! and
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! (1 - erf(mu*r12))^2 = \sum_i coef_gauss_1_erf_x_2(i) * exp(-expo_gauss_1_erf_x_2(i) * r12^2)
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!
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! if J(r1,r2) = u12 x v1 x v2
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!
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! 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) ]
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! = -0.25 x v1^2 \int r2 \phi_i(2) \phi_j(2) [1 - erf(mu r12)]^2 v2^2
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! + -0.50 x (grad_1 v1)^2 \int r2 \phi_i(2) \phi_j(2) u12^2 v2^2
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! + -1.00 x v1 (grad_1 v1) \int r2 \phi_i(2) \phi_j(2) (grad_1 u12) v2^2
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! = v1^2 x int2_grad1u2_grad2u2_j1b2
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! + -0.5 x (grad_1 v1)^2 x int2_u2_j1b2
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! + -1.0 X V1 x (grad_1 v1) \cdot [ int2_u_grad1u_j1b2 x r - int2_u_grad1u_x_j1b ]
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!
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!
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END_DOC
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implicit none
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integer :: ipoint, i, j, m, igauss
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double precision :: x, y, z, r(3), delta, coef
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double precision :: tmp_v, tmp_x, tmp_y, tmp_z
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double precision :: tmp1, tmp2, tmp3, tmp4, tmp5, tmp6, tmp7, tmp8, tmp9
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double precision :: time0, time1
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double precision, external :: overlap_gauss_r12_ao
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print*, ' providing gradu_squared_u_ij_mu ...'
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call wall_time(time0)
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PROVIDE j1b_type
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if(j1b_type .eq. 3) then
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do ipoint = 1, n_points_final_grid
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x = final_grid_points(1,ipoint)
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y = final_grid_points(2,ipoint)
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z = final_grid_points(3,ipoint)
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tmp_v = v_1b (ipoint)
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tmp_x = v_1b_grad(1,ipoint)
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tmp_y = v_1b_grad(2,ipoint)
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tmp_z = v_1b_grad(3,ipoint)
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tmp1 = tmp_v * tmp_v
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tmp2 = -0.5d0 * (tmp_x * tmp_x + tmp_y * tmp_y + tmp_z * tmp_z)
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tmp3 = tmp_v * tmp_x
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tmp4 = tmp_v * tmp_y
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tmp5 = tmp_v * tmp_z
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tmp6 = -x * tmp3
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tmp7 = -y * tmp4
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tmp8 = -z * tmp5
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do j = 1, ao_num
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do i = 1, ao_num
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tmp9 = int2_u_grad1u_j1b2(i,j,ipoint)
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gradu_squared_u_ij_mu(i,j,ipoint) = tmp1 * int2_grad1u2_grad2u2_j1b2(i,j,ipoint) &
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+ tmp2 * int2_u2_j1b2 (i,j,ipoint) &
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+ tmp6 * tmp9 + tmp3 * int2_u_grad1u_x_j1b2(i,j,ipoint,1) &
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+ tmp7 * tmp9 + tmp4 * int2_u_grad1u_x_j1b2(i,j,ipoint,2) &
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+ tmp8 * tmp9 + tmp5 * int2_u_grad1u_x_j1b2(i,j,ipoint,3)
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enddo
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enddo
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enddo
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else
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gradu_squared_u_ij_mu = 0.d0
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do ipoint = 1, n_points_final_grid
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r(1) = final_grid_points(1,ipoint)
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r(2) = final_grid_points(2,ipoint)
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r(3) = final_grid_points(3,ipoint)
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do j = 1, ao_num
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do i = 1, ao_num
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do igauss = 1, n_max_fit_slat
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delta = expo_gauss_1_erf_x_2(igauss)
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coef = coef_gauss_1_erf_x_2(igauss)
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gradu_squared_u_ij_mu(i,j,ipoint) += -0.25d0 * coef * overlap_gauss_r12_ao(r, delta, i, j)
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enddo
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enddo
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enddo
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enddo
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endif
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call wall_time(time1)
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print*, ' Wall time for gradu_squared_u_ij_mu = ', time1 - time0
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END_PROVIDER
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! ---
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!BEGIN_PROVIDER [double precision, tc_grad_square_ao_loop, (ao_num, ao_num, ao_num, ao_num)]
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!
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! BEGIN_DOC
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! !
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! ! tc_grad_square_ao_loop(k,i,l,j) = -1/2 <kl | |\grad_1 u(r1,r2)|^2 + |\grad_1 u(r1,r2)|^2 | ij>
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! !
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! END_DOC
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!
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! implicit none
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! integer :: ipoint, i, j, k, l
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! double precision :: weight1, ao_ik_r, ao_i_r
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! double precision, allocatable :: ac_mat(:,:,:,:)
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!
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! allocate(ac_mat(ao_num,ao_num,ao_num,ao_num))
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! ac_mat = 0.d0
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!
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! do ipoint = 1, n_points_final_grid
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! weight1 = final_weight_at_r_vector(ipoint)
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!
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! do i = 1, ao_num
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! ao_i_r = weight1 * aos_in_r_array_transp(ipoint,i)
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!
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! do k = 1, ao_num
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! ao_ik_r = ao_i_r * aos_in_r_array_transp(ipoint,k)
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!
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! do j = 1, ao_num
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! do l = 1, ao_num
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! ac_mat(k,i,l,j) += ao_ik_r * gradu_squared_u_ij_mu(l,j,ipoint)
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! enddo
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! enddo
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! enddo
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! enddo
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! enddo
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!
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! do j = 1, ao_num
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! do l = 1, ao_num
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! do i = 1, ao_num
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! do k = 1, ao_num
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! tc_grad_square_ao_loop(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
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! !write(11,*) tc_grad_square_ao_loop(k,i,l,j)
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! enddo
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! enddo
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! enddo
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! enddo
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!
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! deallocate(ac_mat)
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!
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!END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, tc_grad_square_ao_loop, (ao_num, ao_num, ao_num, ao_num)]
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BEGIN_DOC
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!
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! tc_grad_square_ao_loop(k,i,l,j) = 1/2 <kl | |\grad_1 u(r1,r2)|^2 + |\grad_2 u(r1,r2)|^2 | ij>
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!
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END_DOC
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implicit none
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integer :: ipoint, i, j, k, l
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double precision :: weight1, ao_ik_r, ao_i_r
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double precision :: time0, time1
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double precision, allocatable :: ac_mat(:,:,:,:), bc_mat(:,:,:,:)
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print*, ' providing tc_grad_square_ao_loop ...'
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call wall_time(time0)
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allocate(ac_mat(ao_num,ao_num,ao_num,ao_num))
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ac_mat = 0.d0
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allocate(bc_mat(ao_num,ao_num,ao_num,ao_num))
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bc_mat = 0.d0
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do ipoint = 1, n_points_final_grid
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weight1 = final_weight_at_r_vector(ipoint)
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do i = 1, ao_num
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!ao_i_r = weight1 * aos_in_r_array_transp(ipoint,i)
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ao_i_r = weight1 * aos_in_r_array(i,ipoint)
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do k = 1, ao_num
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!ao_ik_r = ao_i_r * aos_in_r_array_transp(ipoint,k)
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ao_ik_r = ao_i_r * aos_in_r_array(k,ipoint)
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do j = 1, ao_num
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do l = 1, ao_num
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ac_mat(k,i,l,j) += ao_ik_r * ( u12sq_j1bsq(l,j,ipoint) + u12_grad1_u12_j1b_grad1_j1b(l,j,ipoint) )
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bc_mat(k,i,l,j) += ao_ik_r * grad12_j12(l,j,ipoint)
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enddo
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enddo
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enddo
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enddo
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enddo
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do j = 1, ao_num
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do l = 1, ao_num
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do i = 1, ao_num
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do k = 1, ao_num
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tc_grad_square_ao_loop(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i) + bc_mat(k,i,l,j)
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enddo
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enddo
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enddo
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enddo
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deallocate(ac_mat)
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deallocate(bc_mat)
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call wall_time(time1)
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print*, ' Wall time for tc_grad_square_ao_loop = ', time1 - time0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, grad12_j12, (ao_num, ao_num, n_points_final_grid) ]
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implicit none
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integer :: ipoint, i, j, m, igauss
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double precision :: r(3), delta, coef
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double precision :: tmp1
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double precision :: time0, time1
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double precision, external :: overlap_gauss_r12_ao
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print*, ' providing grad12_j12 ...'
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call wall_time(time0)
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PROVIDE j1b_type
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if(j1b_type .eq. 3) then
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do ipoint = 1, n_points_final_grid
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tmp1 = v_1b(ipoint)
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tmp1 = tmp1 * tmp1
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do j = 1, ao_num
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do i = 1, ao_num
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grad12_j12(i,j,ipoint) = tmp1 * int2_grad1u2_grad2u2_j1b2(i,j,ipoint)
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enddo
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enddo
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enddo
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else
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grad12_j12 = 0.d0
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do ipoint = 1, n_points_final_grid
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r(1) = final_grid_points(1,ipoint)
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r(2) = final_grid_points(2,ipoint)
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r(3) = final_grid_points(3,ipoint)
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do j = 1, ao_num
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do i = 1, ao_num
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do igauss = 1, n_max_fit_slat
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delta = expo_gauss_1_erf_x_2(igauss)
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coef = coef_gauss_1_erf_x_2(igauss)
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grad12_j12(i,j,ipoint) += -0.25d0 * coef * overlap_gauss_r12_ao(r, delta, i, j)
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enddo
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enddo
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enddo
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enddo
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endif
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call wall_time(time1)
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print*, ' Wall time for grad12_j12 = ', time1 - time0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, u12sq_j1bsq, (ao_num, ao_num, n_points_final_grid) ]
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implicit none
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integer :: ipoint, i, j
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double precision :: tmp_x, tmp_y, tmp_z
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double precision :: tmp1
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double precision :: time0, time1
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print*, ' providing u12sq_j1bsq ...'
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call wall_time(time0)
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do ipoint = 1, n_points_final_grid
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tmp_x = v_1b_grad(1,ipoint)
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tmp_y = v_1b_grad(2,ipoint)
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tmp_z = v_1b_grad(3,ipoint)
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tmp1 = -0.5d0 * (tmp_x * tmp_x + tmp_y * tmp_y + tmp_z * tmp_z)
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do j = 1, ao_num
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do i = 1, ao_num
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u12sq_j1bsq(i,j,ipoint) = tmp1 * int2_u2_j1b2(i,j,ipoint)
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enddo
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enddo
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enddo
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call wall_time(time1)
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print*, ' Wall time for u12sq_j1bsq = ', time1 - time0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b, (ao_num, ao_num, n_points_final_grid) ]
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implicit none
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integer :: ipoint, i, j, m, igauss
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double precision :: x, y, z
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double precision :: tmp_v, tmp_x, tmp_y, tmp_z
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double precision :: tmp3, tmp4, tmp5, tmp6, tmp7, tmp8, tmp9
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double precision :: time0, time1
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double precision, external :: overlap_gauss_r12_ao
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print*, ' providing u12_grad1_u12_j1b_grad1_j1b ...'
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call wall_time(time0)
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do ipoint = 1, n_points_final_grid
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x = final_grid_points(1,ipoint)
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y = final_grid_points(2,ipoint)
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z = final_grid_points(3,ipoint)
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tmp_v = v_1b (ipoint)
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tmp_x = v_1b_grad(1,ipoint)
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tmp_y = v_1b_grad(2,ipoint)
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tmp_z = v_1b_grad(3,ipoint)
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tmp3 = tmp_v * tmp_x
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tmp4 = tmp_v * tmp_y
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tmp5 = tmp_v * tmp_z
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tmp6 = -x * tmp3
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tmp7 = -y * tmp4
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tmp8 = -z * tmp5
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do j = 1, ao_num
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do i = 1, ao_num
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tmp9 = int2_u_grad1u_j1b2(i,j,ipoint)
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u12_grad1_u12_j1b_grad1_j1b(i,j,ipoint) = tmp6 * tmp9 + tmp3 * int2_u_grad1u_x_j1b2(i,j,ipoint,1) &
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+ tmp7 * tmp9 + tmp4 * int2_u_grad1u_x_j1b2(i,j,ipoint,2) &
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+ tmp8 * tmp9 + tmp5 * int2_u_grad1u_x_j1b2(i,j,ipoint,3)
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enddo
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enddo
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enddo
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call wall_time(time1)
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print*, ' Wall time for u12_grad1_u12_j1b_grad1_j1b = ', time1 - time0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao_num)]
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BEGIN_DOC
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!
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! tc_grad_square_ao(k,i,l,j) = 1/2 <kl | |\grad_1 u(r1,r2)|^2 + |\grad_2 u(r1,r2)|^2 | ij>
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!
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END_DOC
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implicit none
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integer :: ipoint, i, j, k, l
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double precision :: weight1, ao_ik_r, ao_i_r
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double precision :: time0, time1
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2023-03-04 02:19:15 +01:00
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double precision, allocatable :: b_mat(:,:,:), tmp(:,:,:)
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2023-02-06 19:00:35 +01:00
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print*, ' providing tc_grad_square_ao ...'
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call wall_time(time0)
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2023-03-04 02:19:15 +01:00
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if(read_tc_integ) then
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open(unit=11, form="unformatted", file='tc_grad_square_ao', action="read")
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do i = 1, ao_num
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do j = 1, ao_num
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do k = 1, ao_num
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do l = 1, ao_num
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read(11) tc_grad_square_ao(l,k,j,i)
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enddo
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enddo
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enddo
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enddo
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close(11)
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else
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allocate(b_mat(n_points_final_grid,ao_num,ao_num), tmp(ao_num,ao_num,n_points_final_grid))
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b_mat = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, k, ipoint) &
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!$OMP SHARED (aos_in_r_array_transp, b_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
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!$OMP DO SCHEDULE (static)
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do i = 1, ao_num
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do k = 1, ao_num
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do ipoint = 1, n_points_final_grid
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b_mat(ipoint,k,i) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,k)
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enddo
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2023-02-06 19:00:35 +01:00
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enddo
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enddo
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2023-03-04 02:19:15 +01:00
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!$OMP END DO
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!$OMP END PARALLEL
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tmp = 0.d0
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!$OMP PARALLEL &
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|
!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (j, l, ipoint) &
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!$OMP SHARED (tmp, ao_num, n_points_final_grid, u12sq_j1bsq, u12_grad1_u12_j1b_grad1_j1b, grad12_j12)
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|
|
!$OMP DO SCHEDULE (static)
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|
do ipoint = 1, n_points_final_grid
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do j = 1, ao_num
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do l = 1, ao_num
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|
tmp(l,j,ipoint) = u12sq_j1bsq(l,j,ipoint) + u12_grad1_u12_j1b_grad1_j1b(l,j,ipoint) + 0.5d0 * grad12_j12(l,j,ipoint)
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|
|
enddo
|
2023-02-06 19:00:35 +01:00
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|
|
enddo
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|
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|
|
enddo
|
2023-03-04 02:19:15 +01:00
|
|
|
!$OMP END DO
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|
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|
|
!$OMP END PARALLEL
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|
|
tc_grad_square_ao = 0.d0
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|
|
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
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|
, tmp(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
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|
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|
|
, 1.d0, tc_grad_square_ao, ao_num*ao_num)
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|
|
deallocate(tmp, b_mat)
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|
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|
|
|
|
call sum_A_At(tc_grad_square_ao(1,1,1,1), ao_num*ao_num)
|
|
|
|
|
|
|
|
|
|
!!$OMP PARALLEL &
|
|
|
|
|
!!$OMP DEFAULT (NONE) &
|
|
|
|
|
!!$OMP PRIVATE (i, j, k, l) &
|
|
|
|
|
!!$OMP SHARED (ac_mat, tc_grad_square_ao, ao_num)
|
|
|
|
|
!!$OMP DO SCHEDULE (static)
|
|
|
|
|
! do j = 1, ao_num
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|
|
! do l = 1, ao_num
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|
|
! do i = 1, ao_num
|
|
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|
|
! do k = 1, ao_num
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|
|
! tc_grad_square_ao(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
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|
|
! enddo
|
|
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|
|
! enddo
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|
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|
|
! enddo
|
|
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|
|
! enddo
|
|
|
|
|
!!$OMP END DO
|
|
|
|
|
!!$OMP END PARALLEL
|
|
|
|
|
endif
|
2023-02-06 19:00:35 +01:00
|
|
|
|
2023-03-04 02:19:15 +01:00
|
|
|
if(write_tc_integ) then
|
|
|
|
|
open(unit=11, form="unformatted", file='tc_grad_square_ao', action="write")
|
2023-02-06 19:00:35 +01:00
|
|
|
do i = 1, ao_num
|
2023-03-04 02:19:15 +01:00
|
|
|
do j = 1, ao_num
|
|
|
|
|
do k = 1, ao_num
|
|
|
|
|
do l = 1, ao_num
|
|
|
|
|
write(11) tc_grad_square_ao(l,k,j,i)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
2023-02-06 19:00:35 +01:00
|
|
|
enddo
|
|
|
|
|
enddo
|
2023-03-04 02:19:15 +01:00
|
|
|
close(11)
|
|
|
|
|
endif
|
2023-02-06 19:00:35 +01:00
|
|
|
|
|
|
|
|
call wall_time(time1)
|
|
|
|
|
print*, ' Wall time for tc_grad_square_ao = ', time1 - time0
|
|
|
|
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
! ---
|
