2023-06-08 15:51:52 +02:00
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! ---
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2023-06-10 10:42:32 +02:00
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BEGIN_PROVIDER [ double precision, no_aba_contraction_v0, (mo_num,mo_num,mo_num,mo_num)]
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2023-06-08 15:51:52 +02:00
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use bitmasks ! you need to include the bitmasks_module.f90 features
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implicit none
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integer :: i, ii, h1, p1, h2, p2, ipoint
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integer :: Ne(2)
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double precision :: wall0, wall1
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integer, allocatable :: occ(:,:)
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integer(bit_kind), allocatable :: key_i_core(:,:)
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double precision, allocatable :: tmp_3d(:,:,:)
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double precision, allocatable :: tmp1(:,:,:), tmp2(:,:)
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double precision, allocatable :: tmpval_1(:), tmpval_2(:), tmpvec_1(:,:), tmpvec_2(:,:)
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double precision, allocatable :: tmp_2d(:,:)
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2023-06-10 10:42:32 +02:00
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print*,' Providing no_aba_contraction_v0 ...'
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2023-06-08 15:51:52 +02:00
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call wall_time(wall0)
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PROVIDE N_int
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allocate(occ(N_int*bit_kind_size,2))
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allocate(key_i_core(N_int,2))
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if(core_tc_op) then
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do i = 1, N_int
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key_i_core(i,1) = xor(ref_bitmask(i,1), core_bitmask(i,1))
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key_i_core(i,2) = xor(ref_bitmask(i,2), core_bitmask(i,2))
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enddo
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call bitstring_to_list_ab(key_i_core, occ, Ne, N_int)
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else
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call bitstring_to_list_ab(ref_bitmask, occ, Ne, N_int)
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endif
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allocate(tmp_3d(mo_num,mo_num,mo_num))
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allocate(tmp1(n_points_final_grid,3,mo_num))
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allocate(tmp2(n_points_final_grid,mo_num))
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allocate(tmpval_1(n_points_final_grid))
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allocate(tmpval_2(n_points_final_grid))
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allocate(tmpvec_1(n_points_final_grid,3))
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allocate(tmpvec_2(n_points_final_grid,3))
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allocate(tmp_2d(mo_num,mo_num))
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! purely closed shell part
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do ii = 1, Ne(2)
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i = occ(ii,2)
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! to avoid tmp(N^4)
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do h1 = 1, mo_num
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! to minimize the number of operations
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint) &
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!$OMP SHARED (n_points_final_grid, i, h1, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
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!$OMP tmpval_1, tmpval_2, tmpvec_1, tmpvec_2)
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!$OMP DO
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do ipoint = 1, n_points_final_grid
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tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint, i)
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tmpval_2(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,h1)
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tmpvec_1(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i, i) * mos_r_in_r_array_transp(ipoint,h1)
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tmpvec_1(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i, i) * mos_r_in_r_array_transp(ipoint,h1)
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tmpvec_1(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i, i) * mos_r_in_r_array_transp(ipoint,h1)
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tmpvec_2(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h1) * mos_r_in_r_array_transp(ipoint, i)
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tmpvec_2(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h1) * mos_r_in_r_array_transp(ipoint, i)
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tmpvec_2(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h1) * mos_r_in_r_array_transp(ipoint, i)
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (p1, ipoint) &
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!$OMP SHARED (mo_num, n_points_final_grid, h1, i, &
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!$OMP mos_l_in_r_array_transp, int2_grad1_u12_bimo_t, &
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!$OMP tmpval_1, tmpval_2, tmpvec_1, tmpvec_2, tmp1)
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!$OMP DO
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do p1 = 1, mo_num
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do ipoint = 1, n_points_final_grid
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tmp1(ipoint,1,p1) = mos_l_in_r_array_transp(ipoint,p1) * (tmpvec_1(ipoint,1) - tmpvec_2(ipoint,1)) &
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+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) - tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,i)
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tmp1(ipoint,2,p1) = mos_l_in_r_array_transp(ipoint,p1) * (tmpvec_1(ipoint,2) - tmpvec_2(ipoint,2)) &
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+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) - tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,i)
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tmp1(ipoint,3,p1) = mos_l_in_r_array_transp(ipoint,p1) * (tmpvec_1(ipoint,3) - tmpvec_2(ipoint,3)) &
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+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) - tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,i)
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call dgemm( 'T', 'N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0 &
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, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
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, tmp1(1,1,1), 3*n_points_final_grid &
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, 0.d0, tmp_3d(1,1,1), mo_num*mo_num)
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!$OMP PARALLEL DO PRIVATE(p1,h2,p2)
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do p1 = 1, mo_num
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do h2 = 1, mo_num
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do p2 = 1, mo_num
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2023-06-10 10:42:32 +02:00
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no_aba_contraction_v0(p2,h2,p1,h1) = no_aba_contraction_v0(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
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2023-06-08 15:51:52 +02:00
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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! to avoid tmp(N^4)
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do p1 = 1, mo_num
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! to minimize the number of operations
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint) &
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!$OMP SHARED (n_points_final_grid, i, h1, p1, &
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!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
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!$OMP tmpval_1)
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!$OMP DO
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do ipoint = 1, n_points_final_grid
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tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * ( int2_grad1_u12_bimo_t(ipoint,1, i,i) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) &
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+ int2_grad1_u12_bimo_t(ipoint,2, i,i) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) &
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+ int2_grad1_u12_bimo_t(ipoint,3, i,i) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) &
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- int2_grad1_u12_bimo_t(ipoint,1,p1,i) * int2_grad1_u12_bimo_t(ipoint,1, i,h1) &
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- int2_grad1_u12_bimo_t(ipoint,2,p1,i) * int2_grad1_u12_bimo_t(ipoint,2, i,h1) &
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- int2_grad1_u12_bimo_t(ipoint,3,p1,i) * int2_grad1_u12_bimo_t(ipoint,3, i,h1) )
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (h2, ipoint) &
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!$OMP SHARED (mo_num, n_points_final_grid, &
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!$OMP mos_r_in_r_array_transp, &
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!$OMP tmpval_1, tmp2)
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!$OMP DO
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do h2 = 1, mo_num
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do ipoint = 1, n_points_final_grid
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tmp2(ipoint,h2) = mos_r_in_r_array_transp(ipoint,h2) * tmpval_1(ipoint)
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 1.d0 &
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, mos_l_in_r_array_transp(1,1), n_points_final_grid &
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, tmp2(1,1), n_points_final_grid &
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, 0.d0, tmp_2d(1,1), mo_num)
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!$OMP PARALLEL DO PRIVATE(h2,p2)
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do h2 = 1, mo_num
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do p2 = 1, mo_num
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2023-06-10 10:42:32 +02:00
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no_aba_contraction_v0(p2,h2,p1,h1) = no_aba_contraction_v0(p2,h2,p1,h1) + tmp_2d(p2,h2)
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2023-06-08 15:51:52 +02:00
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enddo
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enddo
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!$OMP END PARALLEL DO
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enddo ! p1
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enddo ! h1
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enddo ! i
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! purely open-shell part
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if(Ne(2) < Ne(1)) then
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do ii = Ne(2) + 1, Ne(1)
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i = occ(ii,1)
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do h1 = 1, mo_num
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint) &
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!$OMP SHARED (n_points_final_grid, i, h1, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
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!$OMP tmpval_1, tmpval_2, tmpvec_1, tmpvec_2)
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!$OMP DO
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do ipoint = 1, n_points_final_grid
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tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint, i)
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tmpval_2(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,h1)
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tmpvec_1(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i, i) * mos_r_in_r_array_transp(ipoint,h1)
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tmpvec_1(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i, i) * mos_r_in_r_array_transp(ipoint,h1)
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tmpvec_1(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i, i) * mos_r_in_r_array_transp(ipoint,h1)
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tmpvec_2(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h1) * mos_r_in_r_array_transp(ipoint, i)
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tmpvec_2(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h1) * mos_r_in_r_array_transp(ipoint, i)
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tmpvec_2(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h1) * mos_r_in_r_array_transp(ipoint, i)
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (p1, ipoint) &
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!$OMP SHARED (mo_num, n_points_final_grid, h1, i, &
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!$OMP mos_l_in_r_array_transp, int2_grad1_u12_bimo_t, &
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!$OMP tmpval_1, tmpval_2, tmpvec_1, tmpvec_2, tmp1)
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!$OMP DO
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do p1 = 1, mo_num
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do ipoint = 1, n_points_final_grid
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tmp1(ipoint,1,p1) = mos_l_in_r_array_transp(ipoint,p1) * (tmpvec_1(ipoint,1) - tmpvec_2(ipoint,1)) &
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+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) - tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,i)
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tmp1(ipoint,2,p1) = mos_l_in_r_array_transp(ipoint,p1) * (tmpvec_1(ipoint,2) - tmpvec_2(ipoint,2)) &
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+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) - tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,i)
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tmp1(ipoint,3,p1) = mos_l_in_r_array_transp(ipoint,p1) * (tmpvec_1(ipoint,3) - tmpvec_2(ipoint,3)) &
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+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) - tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,i)
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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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call dgemm( 'T', 'N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 0.5d0 &
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, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
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, tmp1(1,1,1), 3*n_points_final_grid &
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, 0.d0, tmp_3d(1,1,1), mo_num*mo_num)
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!$OMP PARALLEL DO PRIVATE(p1,h2,p2)
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do p1 = 1, mo_num
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do h2 = 1, mo_num
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do p2 = 1, mo_num
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2023-06-10 10:42:32 +02:00
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no_aba_contraction_v0(p2,h2,p1,h1) = no_aba_contraction_v0(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
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2023-06-08 15:51:52 +02:00
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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do p1 = 1, mo_num
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! to minimize the number of operations
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint) &
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!$OMP SHARED (n_points_final_grid, i, h1, p1, &
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!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
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!$OMP tmpval_1)
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!$OMP DO
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do ipoint = 1, n_points_final_grid
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tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * ( int2_grad1_u12_bimo_t(ipoint,1, i,i) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) &
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+ int2_grad1_u12_bimo_t(ipoint,2, i,i) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) &
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|
+ int2_grad1_u12_bimo_t(ipoint,3, i,i) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) &
|
|
|
|
- int2_grad1_u12_bimo_t(ipoint,1,p1,i) * int2_grad1_u12_bimo_t(ipoint,1, i,h1) &
|
|
|
|
- int2_grad1_u12_bimo_t(ipoint,2,p1,i) * int2_grad1_u12_bimo_t(ipoint,2, i,h1) &
|
|
|
|
- int2_grad1_u12_bimo_t(ipoint,3,p1,i) * int2_grad1_u12_bimo_t(ipoint,3, i,h1) )
|
|
|
|
enddo
|
|
|
|
!$OMP END DO
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
!$OMP PARALLEL &
|
|
|
|
!$OMP DEFAULT (NONE) &
|
|
|
|
!$OMP PRIVATE (h2, ipoint) &
|
|
|
|
!$OMP SHARED (mo_num, n_points_final_grid, &
|
|
|
|
!$OMP mos_r_in_r_array_transp, &
|
|
|
|
!$OMP tmpval_1, tmp2)
|
|
|
|
!$OMP DO
|
|
|
|
do h2 = 1, mo_num
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp2(ipoint,h2) = mos_r_in_r_array_transp(ipoint,h2) * tmpval_1(ipoint)
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
!$OMP END DO
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 0.5d0 &
|
|
|
|
, mos_l_in_r_array_transp(1,1), n_points_final_grid &
|
|
|
|
, tmp2(1,1), n_points_final_grid &
|
|
|
|
, 0.d0, tmp_2d(1,1), mo_num)
|
|
|
|
|
|
|
|
!$OMP PARALLEL DO PRIVATE(h2,p2)
|
|
|
|
do h2 = 1, mo_num
|
|
|
|
do p2 = 1, mo_num
|
2023-06-10 10:42:32 +02:00
|
|
|
no_aba_contraction_v0(p2,h2,p1,h1) = no_aba_contraction_v0(p2,h2,p1,h1) + tmp_2d(p2,h2)
|
2023-06-08 15:51:52 +02:00
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
!$OMP END PARALLEL DO
|
|
|
|
|
|
|
|
enddo ! p1
|
|
|
|
enddo ! h1
|
|
|
|
enddo !i
|
|
|
|
endif
|
|
|
|
|
|
|
|
deallocate(tmp_2d, tmp_3d)
|
|
|
|
deallocate(tmp1, tmp2)
|
|
|
|
deallocate(tmpval_1, tmpval_2)
|
|
|
|
deallocate(tmpvec_1, tmpvec_2)
|
|
|
|
|
2023-06-10 10:42:32 +02:00
|
|
|
no_aba_contraction_v0 = -0.5d0 * no_aba_contraction_v0
|
|
|
|
call sum_A_At(no_aba_contraction_v0(1,1,1,1), mo_num*mo_num)
|
2023-06-08 15:51:52 +02:00
|
|
|
|
|
|
|
call wall_time(wall1)
|
2023-06-10 10:42:32 +02:00
|
|
|
print*,' Wall time for no_aba_contraction_v0', wall1-wall0
|
2023-06-08 15:51:52 +02:00
|
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
2023-06-10 11:38:41 +02:00
|
|
|
BEGIN_PROVIDER [ double precision, no_aab_contraction_v0, (mo_num,mo_num,mo_num,mo_num)]
|
2023-06-08 15:51:52 +02:00
|
|
|
|
|
|
|
use bitmasks ! you need to include the bitmasks_module.f90 features
|
|
|
|
|
|
|
|
implicit none
|
|
|
|
integer :: i, ii, h1, p1, h2, p2, ipoint
|
|
|
|
integer :: Ne(2)
|
|
|
|
double precision :: wall0, wall1
|
|
|
|
integer, allocatable :: occ(:,:)
|
|
|
|
integer(bit_kind), allocatable :: key_i_core(:,:)
|
|
|
|
double precision, allocatable :: tmp_3d(:,:,:)
|
|
|
|
double precision, allocatable :: tmp1(:,:,:), tmp2(:,:)
|
|
|
|
double precision, allocatable :: tmpval_1(:), tmpvec_1(:,:)
|
|
|
|
double precision, allocatable :: tmp_2d(:,:)
|
|
|
|
|
2023-06-10 11:38:41 +02:00
|
|
|
print*,' Providing no_aab_contraction_v0 ...'
|
2023-06-08 15:51:52 +02:00
|
|
|
call wall_time(wall0)
|
|
|
|
|
|
|
|
PROVIDE N_int
|
|
|
|
|
|
|
|
allocate(occ(N_int*bit_kind_size,2))
|
|
|
|
allocate(key_i_core(N_int,2))
|
|
|
|
|
|
|
|
if(core_tc_op) then
|
|
|
|
do i = 1, N_int
|
|
|
|
key_i_core(i,1) = xor(ref_bitmask(i,1), core_bitmask(i,1))
|
|
|
|
key_i_core(i,2) = xor(ref_bitmask(i,2), core_bitmask(i,2))
|
|
|
|
enddo
|
|
|
|
call bitstring_to_list_ab(key_i_core, occ, Ne, N_int)
|
|
|
|
else
|
|
|
|
call bitstring_to_list_ab(ref_bitmask, occ, Ne, N_int)
|
|
|
|
endif
|
|
|
|
|
|
|
|
allocate(tmp_2d(mo_num,mo_num))
|
|
|
|
allocate(tmp_3d(mo_num,mo_num,mo_num))
|
|
|
|
allocate(tmp1(n_points_final_grid,3,mo_num))
|
|
|
|
allocate(tmp2(n_points_final_grid,mo_num))
|
|
|
|
allocate(tmpval_1(n_points_final_grid))
|
|
|
|
allocate(tmpvec_1(n_points_final_grid,3))
|
|
|
|
|
|
|
|
|
|
|
|
! purely closed shell part
|
|
|
|
do ii = 1, Ne(2)
|
|
|
|
i = occ(ii,2)
|
|
|
|
|
|
|
|
! to avoid tmp(N^4)
|
|
|
|
do h1 = 1, mo_num
|
|
|
|
|
|
|
|
! to minimize the number of operations
|
|
|
|
!$OMP PARALLEL &
|
|
|
|
!$OMP DEFAULT (NONE) &
|
|
|
|
!$OMP PRIVATE (ipoint) &
|
|
|
|
!$OMP SHARED (n_points_final_grid, i, h1, &
|
|
|
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
|
|
|
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
|
|
|
!$OMP tmpval_1, tmpvec_1)
|
|
|
|
!$OMP DO
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
|
|
|
tmpvec_1(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,i) * mos_r_in_r_array_transp(ipoint,h1)
|
|
|
|
tmpvec_1(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,i) * mos_r_in_r_array_transp(ipoint,h1)
|
|
|
|
tmpvec_1(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,i) * mos_r_in_r_array_transp(ipoint,h1)
|
|
|
|
enddo
|
|
|
|
!$OMP END DO
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
!$OMP PARALLEL &
|
|
|
|
!$OMP DEFAULT (NONE) &
|
|
|
|
!$OMP PRIVATE (p1, ipoint) &
|
|
|
|
!$OMP SHARED (mo_num, n_points_final_grid, h1, i, &
|
|
|
|
!$OMP mos_l_in_r_array_transp, int2_grad1_u12_bimo_t, &
|
|
|
|
!$OMP tmpval_1, tmpvec_1, tmp1)
|
|
|
|
!$OMP DO
|
|
|
|
do p1 = 1, mo_num
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp1(ipoint,1,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,1) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1)
|
|
|
|
tmp1(ipoint,2,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,2) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1)
|
|
|
|
tmp1(ipoint,3,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,3) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1)
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
!$OMP END DO
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0 &
|
|
|
|
, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
|
|
|
|
, tmp1(1,1,1), 3*n_points_final_grid &
|
|
|
|
, 0.d0, tmp_3d(1,1,1), mo_num*mo_num)
|
|
|
|
|
|
|
|
!$OMP PARALLEL DO PRIVATE(p1,h2,p2)
|
|
|
|
do p1 = 1, mo_num
|
|
|
|
do h2 = 1, mo_num
|
|
|
|
do p2 = 1, mo_num
|
2023-06-10 11:38:41 +02:00
|
|
|
no_aab_contraction_v0(p2,h2,p1,h1) = no_aab_contraction_v0(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
|
2023-06-08 15:51:52 +02:00
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
!$OMP END PARALLEL DO
|
|
|
|
|
|
|
|
! to avoid tmp(N^4)
|
|
|
|
do p1 = 1, mo_num
|
|
|
|
|
|
|
|
! to minimize the number of operations
|
|
|
|
!$OMP PARALLEL &
|
|
|
|
!$OMP DEFAULT (NONE) &
|
|
|
|
!$OMP PRIVATE (ipoint) &
|
|
|
|
!$OMP SHARED (n_points_final_grid, i, h1, p1, &
|
|
|
|
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
|
|
|
!$OMP tmpval_1)
|
|
|
|
!$OMP DO
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * ( int2_grad1_u12_bimo_t(ipoint,1,i,i) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) &
|
|
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,i,i) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) &
|
|
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,i,i) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) )
|
|
|
|
enddo
|
|
|
|
!$OMP END DO
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
!$OMP PARALLEL &
|
|
|
|
!$OMP DEFAULT (NONE) &
|
|
|
|
!$OMP PRIVATE (h2, ipoint) &
|
|
|
|
!$OMP SHARED (mo_num, n_points_final_grid, &
|
|
|
|
!$OMP mos_r_in_r_array_transp, &
|
|
|
|
!$OMP tmpval_1, tmp2)
|
|
|
|
!$OMP DO
|
|
|
|
do h2 = 1, mo_num
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp2(ipoint,h2) = mos_r_in_r_array_transp(ipoint,h2) * tmpval_1(ipoint)
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
!$OMP END DO
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 1.d0 &
|
|
|
|
, mos_l_in_r_array_transp(1,1), n_points_final_grid &
|
|
|
|
, tmp2(1,1), n_points_final_grid &
|
|
|
|
, 0.d0, tmp_2d(1,1), mo_num)
|
|
|
|
|
|
|
|
!$OMP PARALLEL DO PRIVATE(h2,p2)
|
|
|
|
do h2 = 1, mo_num
|
|
|
|
do p2 = 1, mo_num
|
2023-06-10 11:38:41 +02:00
|
|
|
no_aab_contraction_v0(p2,h2,p1,h1) = no_aab_contraction_v0(p2,h2,p1,h1) + tmp_2d(p2,h2)
|
2023-06-08 15:51:52 +02:00
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
!$OMP END PARALLEL DO
|
|
|
|
|
|
|
|
enddo ! p1
|
|
|
|
enddo ! h1
|
|
|
|
enddo ! i
|
|
|
|
|
|
|
|
deallocate(tmp_3d)
|
|
|
|
deallocate(tmp1, tmp2)
|
|
|
|
deallocate(tmpval_1)
|
|
|
|
deallocate(tmpvec_1)
|
|
|
|
|
2023-06-10 11:38:41 +02:00
|
|
|
no_aab_contraction_v0 = -0.5d0 * no_aab_contraction_v0
|
2023-06-08 15:51:52 +02:00
|
|
|
|
|
|
|
!$OMP PARALLEL &
|
|
|
|
!$OMP DEFAULT (NONE) &
|
|
|
|
!$OMP PRIVATE (h1, h2, p1, p2) &
|
2023-06-10 11:38:41 +02:00
|
|
|
!$OMP SHARED (no_aab_contraction_v0, mo_num)
|
2023-06-08 15:51:52 +02:00
|
|
|
|
|
|
|
!$OMP DO
|
|
|
|
do h1 = 1, mo_num
|
|
|
|
do h2 = 1, mo_num
|
|
|
|
do p1 = 1, mo_num
|
|
|
|
do p2 = p1, mo_num
|
2023-06-10 11:38:41 +02:00
|
|
|
no_aab_contraction_v0(p2,h2,p1,h1) -= no_aab_contraction_v0(p1,h2,p2,h1)
|
2023-06-08 15:51:52 +02:00
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
!$OMP END DO
|
|
|
|
|
|
|
|
!$OMP DO
|
|
|
|
do h1 = 1, mo_num
|
|
|
|
do h2 = 1, mo_num
|
|
|
|
do p1 = 2, mo_num
|
|
|
|
do p2 = 1, p1-1
|
2023-06-10 11:38:41 +02:00
|
|
|
no_aab_contraction_v0(p2,h2,p1,h1) = -no_aab_contraction_v0(p1,h2,p2,h1)
|
2023-06-08 15:51:52 +02:00
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
!$OMP END DO
|
|
|
|
|
|
|
|
!$OMP DO
|
|
|
|
do h1 = 1, mo_num-1
|
|
|
|
do h2 = h1+1, mo_num
|
|
|
|
do p1 = 2, mo_num
|
|
|
|
do p2 = 1, p1-1
|
2023-06-10 11:38:41 +02:00
|
|
|
no_aab_contraction_v0(p2,h2,p1,h1) *= -1.d0
|
2023-06-08 15:51:52 +02:00
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
enddo
|
2023-06-10 11:38:41 +02:00
|
|
|
!$OMP END DO
|
2023-06-08 15:51:52 +02:00
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
call wall_time(wall1)
|
2023-06-10 11:38:41 +02:00
|
|
|
print*,' Wall time for no_aab_contraction_v0', wall1-wall0
|
2023-06-08 15:51:52 +02:00
|
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
2023-06-10 11:57:28 +02:00
|
|
|
BEGIN_PROVIDER [ double precision, no_aaa_contraction_v0, (mo_num,mo_num,mo_num,mo_num)]
|
2023-06-08 15:51:52 +02:00
|
|
|
|
|
|
|
BEGIN_DOC
|
|
|
|
!
|
|
|
|
! if:
|
|
|
|
! h1 < h2
|
|
|
|
! p1 > p2
|
|
|
|
!
|
2023-06-10 11:57:28 +02:00
|
|
|
! no_aaa_contraction_v0(p2,h2.p1,h1) = 0.5 [Ialpha(p2,h1,p1,h2) + Ibeta(p2,h1,p1,h2)]
|
2023-06-08 15:51:52 +02:00
|
|
|
! = -0.5 [Ialpha(p2,h2,p1,h1) + Ibeta(p2,h2,p1,h1)]
|
|
|
|
!
|
|
|
|
! else:
|
|
|
|
!
|
2023-06-10 11:57:28 +02:00
|
|
|
! no_aaa_contraction_v0(p2,h2.p1,h1) = 0.5 [Ialpha(p2,h2,p1,h1) + Ibeta(p2,h2,p1,h1)]
|
2023-06-08 15:51:52 +02:00
|
|
|
!
|
|
|
|
!
|
|
|
|
! I(p2,h2,p1,h1) = J(p2,h2,p1,h1) - J(p1,h2,p2,h1)
|
|
|
|
! J(p2,h2,p1,h1) = \sum_i [ < i p2 p1 | i h2 h1 >
|
|
|
|
! + < p2 p1 i | i h2 h1 >
|
|
|
|
! + < p1 i p2 | i h2 h1 > ]
|
|
|
|
!
|
|
|
|
!
|
|
|
|
END_DOC
|
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|
|
|
use bitmasks ! you need to include the bitmasks_module.f90 features
|
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|
|
implicit none
|
|
|
|
integer :: i, ii, h1, p1, h2, p2, ipoint
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|
|
integer :: Ne(2)
|
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|
|
double precision :: wall0, wall1
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|
|
integer, allocatable :: occ(:,:)
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|
|
integer(bit_kind), allocatable :: key_i_core(:,:)
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|
|
double precision, allocatable :: tmp_2d(:,:), tmp_3d(:,:,:)
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|
|
double precision, allocatable :: tmp1(:,:,:), tmp2(:,:), tmp3(:,:,:)
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|
|
|
double precision, allocatable :: tmpval_1(:), tmpval_2(:), tmpvec_1(:,:), tmpvec_2(:,:), tmpvec_3(:,:)
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|
|
2023-06-10 11:57:28 +02:00
|
|
|
print*,' Providing no_aaa_contraction_v0 ...'
|
2023-06-08 15:51:52 +02:00
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|
|
call wall_time(wall0)
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|
|
PROVIDE N_int
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|
|
allocate(occ(N_int*bit_kind_size,2))
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|
allocate(key_i_core(N_int,2))
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|
|
if(core_tc_op) then
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|
do i = 1, N_int
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|
|
key_i_core(i,1) = xor(ref_bitmask(i,1), core_bitmask(i,1))
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|
key_i_core(i,2) = xor(ref_bitmask(i,2), core_bitmask(i,2))
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|
enddo
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|
|
call bitstring_to_list_ab(key_i_core, occ, Ne, N_int)
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|
|
else
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|
|
call bitstring_to_list_ab(ref_bitmask, occ, Ne, N_int)
|
|
|
|
endif
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|
|
if(Ne(2) .lt. 3) then
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|
|
|
2023-06-10 11:57:28 +02:00
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|
|
no_aaa_contraction_v0 = 0.d0
|
2023-06-08 15:51:52 +02:00
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|
|
else
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|
|
allocate(tmp_2d(mo_num,mo_num))
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|
|
allocate(tmp_3d(mo_num,mo_num,mo_num))
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|
|
allocate(tmp1(n_points_final_grid,3,mo_num))
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|
|
allocate(tmp2(n_points_final_grid,mo_num))
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|
|
allocate(tmp3(n_points_final_grid,3,mo_num))
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|
|
|
allocate(tmpval_1(n_points_final_grid))
|
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|
|
allocate(tmpval_2(n_points_final_grid))
|
|
|
|
allocate(tmpvec_1(n_points_final_grid,3))
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|
|
allocate(tmpvec_2(n_points_final_grid,3))
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|
|
allocate(tmpvec_3(n_points_final_grid,3))
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|
|
|
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|
|
! purely closed shell part
|
|
|
|
do ii = 1, Ne(2)
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|
|
i = occ(ii,2)
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|
|
|
|
! to avoid tmp(N^4)
|
|
|
|
do h1 = 1, mo_num
|
|
|
|
|
|
|
|
! to minimize the number of operations
|
|
|
|
!$OMP PARALLEL &
|
|
|
|
!$OMP DEFAULT (NONE) &
|
|
|
|
!$OMP PRIVATE (ipoint) &
|
|
|
|
!$OMP SHARED (n_points_final_grid, i, h1, &
|
|
|
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
|
|
|
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
|
|
|
!$OMP tmpval_1, tmpval_2, tmpvec_1, tmpvec_2 )
|
|
|
|
!$OMP DO
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
|
|
|
|
tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
|
|
|
|
|
|
|
tmpval_2(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,h1)
|
|
|
|
|
|
|
|
tmpvec_1(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,i) * mos_r_in_r_array_transp(ipoint,h1)
|
|
|
|
tmpvec_1(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,i) * mos_r_in_r_array_transp(ipoint,h1)
|
|
|
|
tmpvec_1(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,i) * mos_r_in_r_array_transp(ipoint,h1)
|
|
|
|
|
|
|
|
tmpvec_2(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h1) * mos_r_in_r_array_transp(ipoint,i)
|
|
|
|
tmpvec_2(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h1) * mos_r_in_r_array_transp(ipoint,i)
|
|
|
|
tmpvec_2(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h1) * mos_r_in_r_array_transp(ipoint,i)
|
|
|
|
enddo
|
|
|
|
!$OMP END DO
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
!$OMP PARALLEL &
|
|
|
|
!$OMP DEFAULT (NONE) &
|
|
|
|
!$OMP PRIVATE (p1, ipoint) &
|
|
|
|
!$OMP SHARED (mo_num, n_points_final_grid, h1, i, &
|
|
|
|
!$OMP mos_l_in_r_array_transp, int2_grad1_u12_bimo_t, &
|
|
|
|
!$OMP tmpval_1, tmpvec_1, tmp1)
|
|
|
|
!$OMP DO
|
|
|
|
do p1 = 1, mo_num
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp1(ipoint,1,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,1) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1)
|
|
|
|
tmp1(ipoint,2,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,2) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1)
|
|
|
|
tmp1(ipoint,3,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,3) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1)
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
!$OMP END DO
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0 &
|
|
|
|
, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
|
|
|
|
, tmp1(1,1,1), 3*n_points_final_grid &
|
|
|
|
, 0.d0, tmp_3d(1,1,1), mo_num*mo_num)
|
|
|
|
|
|
|
|
!$OMP PARALLEL DO PRIVATE(p1,h2,p2)
|
|
|
|
do p1 = 1, mo_num
|
|
|
|
do h2 = 1, mo_num
|
|
|
|
do p2 = 1, mo_num
|
2023-06-10 11:57:28 +02:00
|
|
|
no_aaa_contraction_v0(p2,h2,p1,h1) = no_aaa_contraction_v0(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
|
2023-06-08 15:51:52 +02:00
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
!$OMP END PARALLEL DO
|
|
|
|
|
|
|
|
!$OMP PARALLEL &
|
|
|
|
!$OMP DEFAULT (NONE) &
|
|
|
|
!$OMP PRIVATE (p2, ipoint) &
|
|
|
|
!$OMP SHARED (mo_num, n_points_final_grid, h1, i, &
|
|
|
|
!$OMP mos_l_in_r_array_transp, int2_grad1_u12_bimo_t, &
|
|
|
|
!$OMP tmpval_2, tmpvec_2, tmp1)
|
|
|
|
!$OMP DO
|
|
|
|
do p2 = 1, mo_num
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp1(ipoint,1,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,1)
|
|
|
|
tmp1(ipoint,2,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,2)
|
|
|
|
tmp1(ipoint,3,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,3)
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
!$OMP END DO
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
call dgemm( 'T', 'N', mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
|
|
|
|
, tmp1(1,1,1), 3*n_points_final_grid &
|
|
|
|
, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
|
|
|
|
, 0.d0, tmp_3d(1,1,1), mo_num)
|
|
|
|
|
|
|
|
!$OMP PARALLEL DO PRIVATE(p1,h2,p2)
|
|
|
|
do p1 = 1, mo_num
|
|
|
|
do h2 = 1, mo_num
|
|
|
|
do p2 = 1, mo_num
|
2023-06-10 11:57:28 +02:00
|
|
|
no_aaa_contraction_v0(p2,h2,p1,h1) = no_aaa_contraction_v0(p2,h2,p1,h1) + tmp_3d(p2,p1,h2)
|
2023-06-08 15:51:52 +02:00
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
!$OMP END PARALLEL DO
|
|
|
|
|
|
|
|
! to avoid tmp(N^4)
|
|
|
|
do p1 = 1, mo_num
|
|
|
|
|
|
|
|
!$OMP PARALLEL &
|
|
|
|
!$OMP DEFAULT (NONE) &
|
|
|
|
!$OMP PRIVATE (ipoint) &
|
|
|
|
!$OMP SHARED (n_points_final_grid, i, h1, p1, &
|
|
|
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
|
|
|
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
|
|
|
!$OMP tmpval_1, tmpval_2, tmpvec_1, tmpvec_2, tmpvec_3)
|
|
|
|
!$OMP DO
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
|
|
|
|
tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * &
|
|
|
|
( int2_grad1_u12_bimo_t(ipoint,1,i,i) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) &
|
|
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,i,i) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) &
|
|
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,i,i) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) )
|
|
|
|
|
|
|
|
tmpval_2(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,p1) * mos_r_in_r_array_transp(ipoint,i)
|
|
|
|
|
|
|
|
tmpvec_1(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,i) * mos_r_in_r_array_transp(ipoint,h1)
|
|
|
|
tmpvec_1(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,i) * mos_r_in_r_array_transp(ipoint,h1)
|
|
|
|
tmpvec_1(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,i) * mos_r_in_r_array_transp(ipoint,h1)
|
|
|
|
|
|
|
|
tmpvec_2(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h1) * mos_l_in_r_array_transp(ipoint,p1)
|
|
|
|
tmpvec_2(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h1) * mos_l_in_r_array_transp(ipoint,p1)
|
|
|
|
tmpvec_2(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h1) * mos_l_in_r_array_transp(ipoint,p1)
|
|
|
|
|
|
|
|
tmpvec_3(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,i) * mos_l_in_r_array_transp(ipoint,i)
|
|
|
|
tmpvec_3(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,i) * mos_l_in_r_array_transp(ipoint,i)
|
|
|
|
tmpvec_3(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,i) * mos_l_in_r_array_transp(ipoint,i)
|
|
|
|
enddo
|
|
|
|
!$OMP END DO
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
!$OMP PARALLEL &
|
|
|
|
!$OMP DEFAULT (NONE) &
|
|
|
|
!$OMP PRIVATE (h2, ipoint) &
|
|
|
|
!$OMP SHARED (mo_num, n_points_final_grid, i, &
|
|
|
|
!$OMP mos_r_in_r_array_transp, &
|
|
|
|
!$OMP int2_grad1_u12_bimo_t, &
|
|
|
|
!$OMP tmp1, tmp2, tmpval_1, tmpval_2, tmpvec_1)
|
|
|
|
!$OMP DO
|
|
|
|
do h2 = 1, mo_num
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
|
|
|
|
tmp2(ipoint,h2) = mos_r_in_r_array_transp(ipoint,h2) * tmpval_1(ipoint) &
|
|
|
|
+ int2_grad1_u12_bimo_t(ipoint,1,i,h2) * tmpvec_1(ipoint,1) &
|
|
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,i,h2) * tmpvec_1(ipoint,2) &
|
|
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,i,h2) * tmpvec_1(ipoint,3)
|
|
|
|
|
|
|
|
tmp1(ipoint,1,h2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h2)
|
|
|
|
tmp1(ipoint,2,h2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h2)
|
|
|
|
tmp1(ipoint,3,h2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h2)
|
|
|
|
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
!$OMP END DO
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 1.d0 &
|
|
|
|
, mos_l_in_r_array_transp(1,1), n_points_final_grid &
|
|
|
|
, tmp2(1,1), n_points_final_grid &
|
|
|
|
, 0.d0, tmp_2d(1,1), mo_num)
|
|
|
|
|
|
|
|
!$OMP PARALLEL DO PRIVATE(h2,p2)
|
|
|
|
do h2 = 1, mo_num
|
|
|
|
do p2 = 1, mo_num
|
2023-06-10 11:57:28 +02:00
|
|
|
no_aaa_contraction_v0(p2,h2,p1,h1) = no_aaa_contraction_v0(p2,h2,p1,h1) + tmp_2d(p2,h2)
|
2023-06-08 15:51:52 +02:00
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
!$OMP END PARALLEL DO
|
|
|
|
|
|
|
|
!$OMP PARALLEL &
|
|
|
|
!$OMP DEFAULT (NONE) &
|
|
|
|
!$OMP PRIVATE (p2, ipoint) &
|
|
|
|
!$OMP SHARED (mo_num, n_points_final_grid, i, h1, &
|
|
|
|
!$OMP int2_grad1_u12_bimo_t, &
|
|
|
|
!$OMP tmpvec_2, tmpvec_3, tmp2, tmp3)
|
|
|
|
!$OMP DO
|
|
|
|
do p2 = 1, mo_num
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
|
|
|
|
tmp2(ipoint,p2) = int2_grad1_u12_bimo_t(ipoint,1,p2,i) * tmpvec_2(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,p2,h1) * tmpvec_3(ipoint,1) &
|
|
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,p2,i) * tmpvec_2(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,p2,h1) * tmpvec_3(ipoint,2) &
|
|
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,p2,i) * tmpvec_2(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,p2,h1) * tmpvec_3(ipoint,3)
|
|
|
|
|
|
|
|
tmp3(ipoint,1,p2) = int2_grad1_u12_bimo_t(ipoint,1,p2,h1)
|
|
|
|
tmp3(ipoint,2,p2) = int2_grad1_u12_bimo_t(ipoint,2,p2,h1)
|
|
|
|
tmp3(ipoint,3,p2) = int2_grad1_u12_bimo_t(ipoint,3,p2,h1)
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
!$OMP END DO
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 1.d0 &
|
|
|
|
, tmp2(1,1), n_points_final_grid &
|
|
|
|
, mos_r_in_r_array_transp(1,1), n_points_final_grid &
|
|
|
|
, 0.d0, tmp_2d(1,1), mo_num)
|
|
|
|
|
|
|
|
call dgemm( 'T', 'N', mo_num, mo_num, 3*n_points_final_grid, 1.d0 &
|
|
|
|
, tmp3(1,1,1), 3*n_points_final_grid &
|
|
|
|
, tmp1(1,1,1), 3*n_points_final_grid &
|
|
|
|
, 1.d0, tmp_2d(1,1), mo_num)
|
|
|
|
|
|
|
|
!$OMP PARALLEL DO PRIVATE(h2,p2)
|
|
|
|
do h2 = 1, mo_num
|
|
|
|
do p2 = 1, mo_num
|
2023-06-10 11:57:28 +02:00
|
|
|
no_aaa_contraction_v0(p2,h2,p1,h1) = no_aaa_contraction_v0(p2,h2,p1,h1) + tmp_2d(p2,h2)
|
2023-06-08 15:51:52 +02:00
|
|
|
enddo
|
|
|
|
enddo
|
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|
|
!$OMP END PARALLEL DO
|
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|
|
enddo ! p1
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|
|
enddo ! h1
|
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|
enddo ! i
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|
|
! purely open-shell part
|
|
|
|
if(Ne(2) < Ne(1)) then
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|
|
do ii = Ne(2) + 1, Ne(1)
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|
|
i = occ(ii,1)
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|
|
|
|
|
|
|
|
|
|
! to avoid tmp(N^4)
|
|
|
|
do h1 = 1, mo_num
|
|
|
|
|
|
|
|
! to minimize the number of operations
|
|
|
|
!$OMP PARALLEL &
|
|
|
|
!$OMP DEFAULT (NONE) &
|
|
|
|
!$OMP PRIVATE (ipoint) &
|
|
|
|
!$OMP SHARED (n_points_final_grid, i, h1, &
|
|
|
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
|
|
|
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
|
|
|
!$OMP tmpval_1, tmpval_2, tmpvec_1, tmpvec_2 )
|
|
|
|
!$OMP DO
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
|
|
|
|
tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
|
|
|
|
|
|
|
tmpval_2(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,h1)
|
|
|
|
|
|
|
|
tmpvec_1(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,i) * mos_r_in_r_array_transp(ipoint,h1)
|
|
|
|
tmpvec_1(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,i) * mos_r_in_r_array_transp(ipoint,h1)
|
|
|
|
tmpvec_1(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,i) * mos_r_in_r_array_transp(ipoint,h1)
|
|
|
|
|
|
|
|
tmpvec_2(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h1) * mos_r_in_r_array_transp(ipoint,i)
|
|
|
|
tmpvec_2(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h1) * mos_r_in_r_array_transp(ipoint,i)
|
|
|
|
tmpvec_2(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h1) * mos_r_in_r_array_transp(ipoint,i)
|
|
|
|
enddo
|
|
|
|
!$OMP END DO
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
!$OMP PARALLEL &
|
|
|
|
!$OMP DEFAULT (NONE) &
|
|
|
|
!$OMP PRIVATE (p1, ipoint) &
|
|
|
|
!$OMP SHARED (mo_num, n_points_final_grid, h1, i, &
|
|
|
|
!$OMP mos_l_in_r_array_transp, int2_grad1_u12_bimo_t, &
|
|
|
|
!$OMP tmpval_1, tmpvec_1, tmp1)
|
|
|
|
!$OMP DO
|
|
|
|
do p1 = 1, mo_num
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp1(ipoint,1,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,1) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1)
|
|
|
|
tmp1(ipoint,2,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,2) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1)
|
|
|
|
tmp1(ipoint,3,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,3) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1)
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
!$OMP END DO
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 0.5d0 &
|
|
|
|
, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
|
|
|
|
, tmp1(1,1,1), 3*n_points_final_grid &
|
|
|
|
, 0.d0, tmp_3d(1,1,1), mo_num*mo_num)
|
|
|
|
|
|
|
|
!$OMP PARALLEL DO PRIVATE(p1,h2,p2)
|
|
|
|
do p1 = 1, mo_num
|
|
|
|
do h2 = 1, mo_num
|
|
|
|
do p2 = 1, mo_num
|
2023-06-10 11:57:28 +02:00
|
|
|
no_aaa_contraction_v0(p2,h2,p1,h1) = no_aaa_contraction_v0(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
|
2023-06-08 15:51:52 +02:00
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
!$OMP END PARALLEL DO
|
|
|
|
|
|
|
|
!$OMP PARALLEL &
|
|
|
|
!$OMP DEFAULT (NONE) &
|
|
|
|
!$OMP PRIVATE (p2, ipoint) &
|
|
|
|
!$OMP SHARED (mo_num, n_points_final_grid, h1, i, &
|
|
|
|
!$OMP mos_l_in_r_array_transp, int2_grad1_u12_bimo_t, &
|
|
|
|
!$OMP tmpval_2, tmpvec_2, tmp1)
|
|
|
|
!$OMP DO
|
|
|
|
do p2 = 1, mo_num
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp1(ipoint,1,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,1)
|
|
|
|
tmp1(ipoint,2,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,2)
|
|
|
|
tmp1(ipoint,3,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,3)
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
!$OMP END DO
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
call dgemm( 'T', 'N', mo_num, mo_num*mo_num, 3*n_points_final_grid, 0.5d0 &
|
|
|
|
, tmp1(1,1,1), 3*n_points_final_grid &
|
|
|
|
, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
|
|
|
|
, 0.d0, tmp_3d(1,1,1), mo_num)
|
|
|
|
|
|
|
|
!$OMP PARALLEL DO PRIVATE(p1,h2,p2)
|
|
|
|
do p1 = 1, mo_num
|
|
|
|
do h2 = 1, mo_num
|
|
|
|
do p2 = 1, mo_num
|
2023-06-10 11:57:28 +02:00
|
|
|
no_aaa_contraction_v0(p2,h2,p1,h1) = no_aaa_contraction_v0(p2,h2,p1,h1) + tmp_3d(p2,p1,h2)
|
2023-06-08 15:51:52 +02:00
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
!$OMP END PARALLEL DO
|
|
|
|
|
|
|
|
! to avoid tmp(N^4)
|
|
|
|
do p1 = 1, mo_num
|
|
|
|
|
|
|
|
!$OMP PARALLEL &
|
|
|
|
!$OMP DEFAULT (NONE) &
|
|
|
|
!$OMP PRIVATE (ipoint) &
|
|
|
|
!$OMP SHARED (n_points_final_grid, i, h1, p1, &
|
|
|
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
|
|
|
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
|
|
|
!$OMP tmpval_1, tmpval_2, tmpvec_1, tmpvec_2, tmpvec_3)
|
|
|
|
!$OMP DO
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
|
|
|
|
tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * &
|
|
|
|
( int2_grad1_u12_bimo_t(ipoint,1,i,i) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) &
|
|
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,i,i) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) &
|
|
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,i,i) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) )
|
|
|
|
|
|
|
|
tmpval_2(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,p1) * mos_r_in_r_array_transp(ipoint,i)
|
|
|
|
|
|
|
|
tmpvec_1(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,i) * mos_r_in_r_array_transp(ipoint,h1)
|
|
|
|
tmpvec_1(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,i) * mos_r_in_r_array_transp(ipoint,h1)
|
|
|
|
tmpvec_1(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,i) * mos_r_in_r_array_transp(ipoint,h1)
|
|
|
|
|
|
|
|
tmpvec_2(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h1) * mos_l_in_r_array_transp(ipoint,p1)
|
|
|
|
tmpvec_2(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h1) * mos_l_in_r_array_transp(ipoint,p1)
|
|
|
|
tmpvec_2(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h1) * mos_l_in_r_array_transp(ipoint,p1)
|
|
|
|
|
|
|
|
tmpvec_3(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,i) * mos_l_in_r_array_transp(ipoint,i)
|
|
|
|
tmpvec_3(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,i) * mos_l_in_r_array_transp(ipoint,i)
|
|
|
|
tmpvec_3(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,i) * mos_l_in_r_array_transp(ipoint,i)
|
|
|
|
enddo
|
|
|
|
!$OMP END DO
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
!$OMP PARALLEL &
|
|
|
|
!$OMP DEFAULT (NONE) &
|
|
|
|
!$OMP PRIVATE (h2, ipoint) &
|
|
|
|
!$OMP SHARED (mo_num, n_points_final_grid, i, &
|
|
|
|
!$OMP mos_r_in_r_array_transp, &
|
|
|
|
!$OMP int2_grad1_u12_bimo_t, &
|
|
|
|
!$OMP tmp1, tmp2, tmpval_1, tmpval_2, tmpvec_1)
|
|
|
|
!$OMP DO
|
|
|
|
do h2 = 1, mo_num
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
|
|
|
|