mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-24 21:21:47 +02:00
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
This commit is contained in:
commit
4af118c4e6
@ -1,3 +1,4 @@
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gpu
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tc_keywords
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jastrow
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qmckl
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@ -2,23 +2,23 @@
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! ---
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subroutine provide_int2_grad1_u12_ao()
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use gpu
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BEGIN_DOC
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!
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! int2_grad1_u12_ao(i,j,ipoint,1) = \int dr2 [\grad1 u(r1,r2)]_x1 \chi_i(r2) \chi_j(r2)
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! int2_grad1_u12_ao(i,j,ipoint,2) = \int dr2 [\grad1 u(r1,r2)]_y1 \chi_i(r2) \chi_j(r2)
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! int2_grad1_u12_ao(i,j,ipoint,3) = \int dr2 [\grad1 u(r1,r2)]_z1 \chi_i(r2) \chi_j(r2)
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! int2_grad1_u12_ao(i,j,ipoint,4) = \int dr2 [-(1/2) [\grad1 u(r1,r2)]^2] \chi_i(r2) \chi_j(r2)
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! int2_grad1_u12_ao(i,j,ipoint,1) = \int dr2 [\grad1 u(r1,r2)]_x1 \chi_i(r2) \chi_j(r2)
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! int2_grad1_u12_ao(i,j,ipoint,2) = \int dr2 [\grad1 u(r1,r2)]_y1 \chi_i(r2) \chi_j(r2)
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! int2_grad1_u12_ao(i,j,ipoint,3) = \int dr2 [\grad1 u(r1,r2)]_z1 \chi_i(r2) \chi_j(r2)
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! int2_grad1_u12_ao(i,j,ipoint,4) = \int dr2 [-(1/2) [\grad1 u(r1,r2)]^2] \chi_i(r2) \chi_j(r2)
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!
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!
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! tc_int_2e_ao(k,i,l,j) = (ki|V^TC(r_12)|lj)
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! = <lk| V^TC(r_12) |ji> where V^TC(r_12) is the total TC operator
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! tc_int_2e_ao(k,i,l,j) = (ki|V^TC(r_12)|lj)
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! = <lk| V^TC(r_12) |ji> where V^TC(r_12) is the total TC operator
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! = tc_grad_and_lapl_ao(k,i,l,j) + tc_grad_square_ao(k,i,l,j) + ao_two_e_coul(k,i,l,j)
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! where:
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!
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! tc_grad_and_lapl_ao(k,i,l,j) = < k l | -1/2 \Delta_1 u(r1,r2) - \grad_1 u(r1,r2) . \grad_1 | ij >
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! = -1/2 \int dr1 (phi_k(r1) \grad_r1 phi_i(r1) - phi_i(r1) \grad_r1 phi_k(r1)) . \int dr2 \grad_r1 u(r1,r2) \phi_l(r2) \phi_j(r2)
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! = 1/2 \int dr1 (phi_k(r1) \grad_r1 phi_i(r1) - phi_i(r1) \grad_r1 phi_k(r1)) . \int dr2 (-1) \grad_r1 u(r1,r2) \phi_l(r2) \phi_j(r2)
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! = -1/2 \int dr1 (phi_k(r1) \grad_r1 phi_i(r1) - phi_i(r1) \grad_r1 phi_k(r1)) . \int dr2 \grad_r1 u(r1,r2) \phi_l(r2) \phi_j(r2)
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! = 1/2 \int dr1 (phi_k(r1) \grad_r1 phi_i(r1) - phi_i(r1) \grad_r1 phi_k(r1)) . \int dr2 (-1) \grad_r1 u(r1,r2) \phi_l(r2) \phi_j(r2)
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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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@ -35,8 +35,9 @@ subroutine provide_int2_grad1_u12_ao()
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double precision :: weight1, ao_k_r, ao_i_r
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double precision :: der_envsq_x, der_envsq_y, der_envsq_z, lap_envsq
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double precision :: time0, time1, time2, tc1, tc2, tc
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double precision, allocatable :: int2_grad1_u12_ao(:,:,:,:), tc_int_2e_ao(:,:,:,:)
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double precision, allocatable :: tmp(:,:,:), c_mat(:,:,:), tmp_grad1_u12(:,:,:)
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type(gpu_double4) :: int2_grad1_u12_ao
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type(gpu_double3) :: tmp_grad1_u12, tmp_grad1_u12p, tmp
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double precision, allocatable :: c_mat(:,:,:), tc_int_2e_ao(:,:,:,:)
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double precision, external :: get_ao_two_e_integral
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@ -51,6 +52,7 @@ subroutine provide_int2_grad1_u12_ao()
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call total_memory(mem)
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mem = max(1.d0, qp_max_mem - mem)
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mem = 6
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n_double = mem * 1.d8
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n_blocks = int(min(n_double / (n_points_extra_final_grid * 4.d0), 1.d0*n_points_final_grid))
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n_rest = int(mod(n_points_final_grid, n_blocks))
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@ -64,9 +66,9 @@ subroutine provide_int2_grad1_u12_ao()
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! ---
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! ---
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allocate(int2_grad1_u12_ao(ao_num,ao_num,n_points_final_grid,4))
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call gpu_allocate(int2_grad1_u12_ao, ao_num,ao_num,n_points_final_grid,4)
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allocate(tmp(n_points_extra_final_grid,ao_num,ao_num))
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call gpu_allocate(tmp,n_points_extra_final_grid,ao_num,ao_num)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (j, i, jpoint) &
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@ -75,49 +77,55 @@ subroutine provide_int2_grad1_u12_ao()
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do j = 1, ao_num
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do i = 1, ao_num
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do jpoint = 1, n_points_extra_final_grid
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tmp(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j)
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tmp%f(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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allocate(tmp_grad1_u12(n_points_extra_final_grid,n_blocks,4))
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call gpu_allocate(tmp_grad1_u12,n_points_extra_final_grid,n_blocks,4)
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call gpu_allocate(tmp_grad1_u12p,n_points_extra_final_grid,n_blocks,4)
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tc = 0.d0
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type(gpu_stream) :: stream(4)
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do i=1,4
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call gpu_stream_create(stream(i))
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enddo
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do i_pass = 1, n_pass
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ii = (i_pass-1)*n_blocks + 1
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call wall_time(tc1)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i_blocks, ipoint) &
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!$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, final_grid_points, tmp_grad1_u12)
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!$OMP DO
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!$OMP DO
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do i_blocks = 1, n_blocks
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ipoint = ii - 1 + i_blocks ! r1
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call get_grad1_u12_for_tc(ipoint, n_points_extra_final_grid, tmp_grad1_u12(1,i_blocks,1), tmp_grad1_u12(1,i_blocks,2), tmp_grad1_u12(1,i_blocks,3), tmp_grad1_u12(1,i_blocks,4))
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call get_grad1_u12_for_tc(ipoint, n_points_extra_final_grid, tmp_grad1_u12%f(1,i_blocks,1), tmp_grad1_u12%f(1,i_blocks,2), &
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tmp_grad1_u12%f(1,i_blocks,3), tmp_grad1_u12%f(1,i_blocks,4))
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(tc2)
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tc = tc + tc2 - tc1
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tc = tc + tc2 - tc1
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call gpu_synchronize()
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call gpu_copy(tmp_grad1_u12,tmp_grad1_u12p)
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do m = 1, 4
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call dgemm( "T", "N", ao_num*ao_num, n_blocks, n_points_extra_final_grid, 1.d0 &
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, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12(1,1,m), n_points_extra_final_grid &
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, 0.d0, int2_grad1_u12_ao(1,1,ii,m), ao_num*ao_num)
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call gpu_set_stream(blas_handle, stream(m))
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call gpu_dgemm(blas_handle, "T", "N", ao_num*ao_num, n_blocks, n_points_extra_final_grid, 1.d0 &
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, tmp%f(1,1,1), n_points_extra_final_grid, tmp_grad1_u12p%f(1,1,m), n_points_extra_final_grid &
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, 0.d0, int2_grad1_u12_ao%f(1,1,ii,m), ao_num*ao_num)
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enddo
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enddo
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deallocate(tmp_grad1_u12)
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if(n_rest .gt. 0) then
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allocate(tmp_grad1_u12(n_points_extra_final_grid,n_rest,4))
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ii = n_pass*n_blocks + 1
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call wall_time(tc1)
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@ -125,26 +133,35 @@ subroutine provide_int2_grad1_u12_ao()
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i_rest, ipoint) &
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!$OMP SHARED (n_rest, n_points_extra_final_grid, ii, final_grid_points, tmp_grad1_u12)
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!$OMP DO
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!$OMP DO
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do i_rest = 1, n_rest
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ipoint = ii - 1 + i_rest ! r1
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call get_grad1_u12_for_tc(ipoint, n_points_extra_final_grid, tmp_grad1_u12(1,i_rest,1), tmp_grad1_u12(1,i_rest,2), tmp_grad1_u12(1,i_rest,3), tmp_grad1_u12(1,i_rest,4))
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call get_grad1_u12_for_tc(ipoint, n_points_extra_final_grid, tmp_grad1_u12%f(1,i_rest,1), tmp_grad1_u12%f(1,i_rest,2), &
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tmp_grad1_u12%f(1,i_rest,3), tmp_grad1_u12%f(1,i_rest,4))
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(tc2)
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tc = tc + tc2 - tc1
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tc = tc + tc2 - tc1
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do m = 1, 4
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call dgemm( "T", "N", ao_num*ao_num, n_rest, n_points_extra_final_grid, 1.d0 &
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, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12(1,1,m), n_points_extra_final_grid &
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, 0.d0, int2_grad1_u12_ao(1,1,ii,m), ao_num*ao_num)
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call gpu_set_stream(blas_handle, stream(m))
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call gpu_dgemm(blas_handle, "T", "N", ao_num*ao_num, n_rest, n_points_extra_final_grid, 1.d0 &
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, tmp%f(1,1,1), n_points_extra_final_grid, tmp_grad1_u12%f(1,1,m), n_points_extra_final_grid &
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, 0.d0, int2_grad1_u12_ao%f(1,1,ii,m), ao_num*ao_num)
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enddo
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deallocate(tmp_grad1_u12)
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endif
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call gpu_synchronize()
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call gpu_deallocate(tmp_grad1_u12)
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call gpu_deallocate(tmp_grad1_u12p)
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deallocate(tmp)
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do i=1,4
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call gpu_stream_destroy(stream(i))
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enddo
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call gpu_deallocate(tmp)
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call wall_time(time1)
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@ -152,6 +169,8 @@ subroutine provide_int2_grad1_u12_ao()
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print*, ' wall time Jastrow derivatives (min) = ', tc / 60.d0
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call print_memory_usage()
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!TODO
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stop
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! ---
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! ---
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! ---
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@ -177,7 +196,7 @@ subroutine provide_int2_grad1_u12_ao()
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!$OMP END DO
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!$OMP END PARALLEL
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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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, int2_grad1_u12_ao(1,1,1,4), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
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, int2_grad1_u12_ao%f(1,1,1,4), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
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, 0.d0, tc_int_2e_ao(1,1,1,1), ao_num*ao_num)
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deallocate(c_mat)
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@ -188,23 +207,23 @@ subroutine provide_int2_grad1_u12_ao()
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! ---
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call wall_time(time1)
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allocate(c_mat(n_points_final_grid,ao_num,ao_num))
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do m = 1, 3
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
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!$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, c_mat, &
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!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
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!$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, c_mat, &
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!$OMP ao_num, n_points_final_grid, final_weight_at_r_vector, m)
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!$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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weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
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ao_i_r = aos_in_r_array_transp(ipoint,i)
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ao_k_r = aos_in_r_array_transp(ipoint,k)
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c_mat(ipoint,k,i) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,m) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,m))
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enddo
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enddo
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@ -213,7 +232,7 @@ subroutine provide_int2_grad1_u12_ao()
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!$OMP END PARALLEL
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call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, -1.d0 &
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, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
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, int2_grad1_u12_ao%f(1,1,1,m), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
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, 1.d0, tc_int_2e_ao(1,1,1,1), ao_num*ao_num)
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enddo
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deallocate(c_mat)
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@ -234,7 +253,7 @@ subroutine provide_int2_grad1_u12_ao()
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! ---
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call wall_time(time1)
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call wall_time(time1)
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PROVIDE ao_integrals_map
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!$OMP PARALLEL DEFAULT(NONE) &
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@ -245,7 +264,7 @@ subroutine provide_int2_grad1_u12_ao()
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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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! < 1:i, 2:j | 1:k, 2:l >
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! < 1:i, 2:j | 1:k, 2:l >
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tc_int_2e_ao(k,i,l,j) = tc_int_2e_ao(k,i,l,j) + get_ao_two_e_integral(i, j, k, l, ao_integrals_map)
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enddo
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enddo
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@ -263,7 +282,7 @@ subroutine provide_int2_grad1_u12_ao()
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print*, ' Writing int2_grad1_u12_ao in ', trim(ezfio_filename) // '/work/int2_grad1_u12_ao'
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="write")
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call ezfio_set_work_empty(.False.)
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write(11) int2_grad1_u12_ao(:,:,:,1:3)
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write(11) int2_grad1_u12_ao%f(:,:,:,1:3)
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close(11)
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print*, ' Saving tc_int_2e_ao in ', trim(ezfio_filename) // '/work/ao_two_e_tc_tot'
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@ -276,7 +295,7 @@ subroutine provide_int2_grad1_u12_ao()
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! ----
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deallocate(int2_grad1_u12_ao)
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call gpu_deallocate(int2_grad1_u12_ao)
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deallocate(tc_int_2e_ao)
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call wall_time(time2)
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