1023 lines
45 KiB
Fortran
1023 lines
45 KiB
Fortran
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! ---
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BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth_v0, (mo_num, mo_num, mo_num, mo_num)]
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BEGIN_DOC
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!
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! Normal ordering of the three body interaction on the HF density
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!
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END_DOC
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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 :: hh1, hh2, pp1, pp2
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integer :: Ne(2)
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double precision :: wall0, wall1, walli, wallf
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integer, allocatable :: occ(:,:)
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integer(bit_kind), allocatable :: key_i_core(:,:)
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PROVIDE mo_class
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PROVIDE N_int
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print*,' Providing normal_two_body_bi_orth_v0 ...'
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call wall_time(walli)
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if(read_tc_norm_ord) then
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/normal_two_body_bi_orth', action="read")
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read(11) normal_two_body_bi_orth_v0
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close(11)
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else
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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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double precision, allocatable :: tmp(:,:,:,:)
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double precision, allocatable :: int2_grad1_u12_bimo_t_tmp(:,:,:,:), mos_l_in_r_array_transp_tmp(:,:), mos_r_in_r_array_transp_tmp(:,:)
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PROVIDE int2_grad1_u12_bimo_t
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PROVIDE mos_l_in_r_array_transp mos_r_in_r_array_transp
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allocate(int2_grad1_u12_bimo_t_tmp(n_points_final_grid,3,mo_num,mo_num))
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allocate(mos_l_in_r_array_transp_tmp(n_points_final_grid,mo_num))
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allocate(mos_r_in_r_array_transp_tmp(n_points_final_grid,mo_num))
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (h1, p1) &
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!$OMP SHARED (mo_num, mo_class, &
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!$OMP int2_grad1_u12_bimo_t, int2_grad1_u12_bimo_t_tmp, &
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!$OMP mos_l_in_r_array_transp, mos_l_in_r_array_transp_tmp, &
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!$OMP mos_r_in_r_array_transp, mos_r_in_r_array_transp_tmp)
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!$OMP DO
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do h1 = 1, mo_num
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mos_l_in_r_array_transp_tmp(:,h1) = 0.d0
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mos_r_in_r_array_transp_tmp(:,h1) = 0.d0
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if(mo_class(h1) .ne. "Active") cycle
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mos_l_in_r_array_transp_tmp(:,h1) = mos_l_in_r_array_transp(:,h1)
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mos_r_in_r_array_transp_tmp(:,h1) = mos_r_in_r_array_transp(:,h1)
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do p1 = 1, mo_num
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int2_grad1_u12_bimo_t_tmp(:,:,p1,h1) = 0.d0
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if(mo_class(p1) .ne. "Active") cycle
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int2_grad1_u12_bimo_t_tmp(:,:,p1,h1) = int2_grad1_u12_bimo_t(:,:,p1,h1)
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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( 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(mo_num,mo_num,mo_num,mo_num))
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! ---
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! aba contraction
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print*,' Providing aba_contraction_v0 ...'
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call wall_time(wall0)
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call set_multiple_levels_omp(.false.)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, h1, p1, h2, p2, i, ii, &
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!$OMP tmp_3d, tmp_2d, tmp1, tmp2, &
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!$OMP tmpval_1, tmpval_2, tmpvec_1, tmpvec_2) &
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!$OMP SHARED (n_points_final_grid, Ne, occ, mo_num, mo_class, &
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!$OMP mos_l_in_r_array_transp_tmp, mos_r_in_r_array_transp_tmp, &
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!$OMP int2_grad1_u12_bimo_t_tmp, final_weight_at_r_vector, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, int2_grad1_u12_bimo_t, &
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!$OMP tmp)
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allocate(tmp_3d(mo_num,mo_num,mo_num), tmp_2d(mo_num,mo_num))
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allocate(tmp1(n_points_final_grid,3,mo_num), tmp2(n_points_final_grid,mo_num))
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allocate(tmpval_1(n_points_final_grid), tmpval_2(n_points_final_grid))
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allocate(tmpvec_1(n_points_final_grid,3), tmpvec_2(n_points_final_grid,3))
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tmp_3d = 0.d0
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tmp_2d = 0.d0
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tmp1 = 0.d0
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tmp2 = 0.d0
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tmpval_1 = 0.d0
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tmpval_2 = 0.d0
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tmpvec_1 = 0.d0
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tmpvec_2 = 0.d0
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! TODO: active electrons
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!$OMP DO
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do h1 = 1, mo_num
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tmp(:,:,:,h1) = 0.d0
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if(mo_class(h1) .ne. "Active") cycle
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do ii = 1, Ne(2)
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i = occ(ii,2)
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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_tmp(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_tmp(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_tmp(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_tmp(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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do p1 = 1, mo_num
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tmp1(:,:,p1) = 0.d0
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if(mo_class(p1) .ne. "Active") cycle
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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_tmp(ipoint,p1) * (tmpvec_1(ipoint,1) - tmpvec_2(ipoint,1)) &
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+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t_tmp(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_tmp(ipoint,p1) * (tmpvec_1(ipoint,2) - tmpvec_2(ipoint,2)) &
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+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t_tmp(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_tmp(ipoint,p1) * (tmpvec_1(ipoint,3) - tmpvec_2(ipoint,3)) &
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+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t_tmp(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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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_tmp(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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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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tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
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enddo
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enddo
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enddo
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do p1 = 1, mo_num
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if(mo_class(p1) .ne. "Active") cycle
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do ipoint = 1, n_points_final_grid
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tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * &
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( int2_grad1_u12_bimo_t(ipoint,1,i,i) * int2_grad1_u12_bimo_t_tmp(ipoint,1,p1,h1) &
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+ int2_grad1_u12_bimo_t(ipoint,2,i,i) * int2_grad1_u12_bimo_t_tmp(ipoint,2,p1,h1) &
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+ int2_grad1_u12_bimo_t(ipoint,3,i,i) * int2_grad1_u12_bimo_t_tmp(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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do h2 = 1, mo_num
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tmp2(:,h2) = 0.d0
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if(mo_class(h2) .ne. "Active") cycle
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do ipoint = 1, n_points_final_grid
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tmp2(ipoint,h2) = mos_r_in_r_array_transp_tmp(ipoint,h2) * tmpval_1(ipoint)
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enddo
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enddo
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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_tmp(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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do h2 = 1, mo_num
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do p2 = 1, mo_num
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tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_2d(p2,h2)
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enddo
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enddo
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enddo ! p1
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enddo ! i
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enddo ! h1
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!$OMP END DO
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deallocate(tmp_3d, tmp_2d)
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deallocate(tmp1, tmp2)
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deallocate(tmpval_1, tmpval_2)
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deallocate(tmpvec_1, tmpvec_2)
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!$OMP END PARALLEL
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! purely open-shell part
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if(Ne(2) < Ne(1)) then
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call set_multiple_levels_omp(.false.)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, h1, p1, h2, p2, i, ii, &
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!$OMP tmp_3d, tmp_2d, tmp1, tmp2, &
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!$OMP tmpval_1, tmpval_2, tmpvec_1, tmpvec_2) &
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!$OMP SHARED (n_points_final_grid, Ne, occ, mo_num, mo_class, &
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!$OMP mos_l_in_r_array_transp_tmp, mos_r_in_r_array_transp_tmp, &
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!$OMP int2_grad1_u12_bimo_t_tmp, final_weight_at_r_vector, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, int2_grad1_u12_bimo_t, &
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!$OMP tmp)
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Allocate(tmp_3d(mo_num,mo_num,mo_num), tmp_2d(mo_num,mo_num))
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Allocate(tmp1(n_points_final_grid,3,mo_num), tmp2(n_points_final_grid,mo_num))
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Allocate(tmpval_1(n_points_final_grid), tmpval_2(n_points_final_grid))
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Allocate(tmpvec_1(n_points_final_grid,3), tmpvec_2(n_points_final_grid,3))
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Tmp_3d = 0.d0
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Tmp_2d = 0.d0
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Tmp1 = 0.d0
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Tmp2 = 0.d0
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Tmpval_1 = 0.d0
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Tmpval_2 = 0.d0
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Tmpvec_1 = 0.d0
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Tmpvec_2 = 0.d0
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!$OMP DO
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do h1 = 1, mo_num
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if(mo_class(h1) .ne. "Active") cycle
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do ii = Ne(2) + 1, Ne(1)
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i = occ(ii,1)
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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_tmp(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_tmp(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_tmp(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_tmp(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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do p1 = 1, mo_num
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tmp1(:,:,p1) = 0.d0
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if(mo_class(p1) .ne. "Active") cycle
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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_tmp(ipoint,p1) * (tmpvec_1(ipoint,1) - tmpvec_2(ipoint,1)) &
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+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t_tmp(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_tmp(ipoint,p1) * (tmpvec_1(ipoint,2) - tmpvec_2(ipoint,2)) &
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+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t_tmp(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_tmp(ipoint,p1) * (tmpvec_1(ipoint,3) - tmpvec_2(ipoint,3)) &
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+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t_tmp(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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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_tmp(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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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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tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
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enddo
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enddo
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enddo
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do p1 = 1, mo_num
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if(mo_class(p1) .ne. "Active") cycle
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do ipoint = 1, n_points_final_grid
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tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * &
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( int2_grad1_u12_bimo_t(ipoint,1,i,i) * int2_grad1_u12_bimo_t_tmp(ipoint,1,p1,h1) &
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+ int2_grad1_u12_bimo_t(ipoint,2,i,i) * int2_grad1_u12_bimo_t_tmp(ipoint,2,p1,h1) &
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+ int2_grad1_u12_bimo_t(ipoint,3,i,i) * int2_grad1_u12_bimo_t_tmp(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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do h2 = 1, mo_num
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tmp2(:,h2) = 0.d0
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if(mo_class(h2) .ne. "Active") cycle
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do ipoint = 1, n_points_final_grid
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tmp2(ipoint,h2) = mos_r_in_r_array_transp_tmp(ipoint,h2) * tmpval_1(ipoint)
|
|
enddo
|
|
enddo
|
|
|
|
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 0.5d0 &
|
|
, mos_l_in_r_array_transp_tmp(1,1), n_points_final_grid &
|
|
, tmp2(1,1), n_points_final_grid &
|
|
, 0.d0, tmp_2d(1,1), mo_num)
|
|
|
|
do h2 = 1, mo_num
|
|
do p2 = 1, mo_num
|
|
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_2d(p2,h2)
|
|
enddo
|
|
enddo
|
|
|
|
enddo ! p1
|
|
enddo ! i
|
|
enddo ! h1
|
|
!$OMP END DO
|
|
|
|
deallocate(tmp_3d, tmp_2d)
|
|
deallocate(tmp1, tmp2)
|
|
deallocate(tmpval_1, tmpval_2)
|
|
deallocate(tmpvec_1, tmpvec_2)
|
|
|
|
!$OMP END PARALLEL
|
|
endif
|
|
|
|
tmp = -0.5d0 * tmp
|
|
call sum_A_At(tmp(1,1,1,1), mo_num*mo_num)
|
|
|
|
call wall_time(wall1)
|
|
print*,' Wall time for aba_contraction_v0', wall1-wall0
|
|
|
|
normal_two_body_bi_orth_v0 = tmp
|
|
|
|
! ---
|
|
! aab contraction
|
|
|
|
print*,' Providing aab_contraction_v0 ...'
|
|
call wall_time(wall0)
|
|
|
|
call set_multiple_levels_omp(.false.)
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (ipoint, ii, i, h1, p1, h2, p2, &
|
|
!$OMP tmp_2d, tmp_3d, tmp1, tmp2, &
|
|
!$OMP tmpval_1, tmpvec_1) &
|
|
!$OMP SHARED (n_points_final_grid, mo_num, Ne, occ, mo_class, &
|
|
!$OMP mos_l_in_r_array_transp_tmp, mos_r_in_r_array_transp_tmp, &
|
|
!$OMP int2_grad1_u12_bimo_t_tmp, final_weight_at_r_vector, &
|
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, int2_grad1_u12_bimo_t, &
|
|
!$OMP tmp)
|
|
|
|
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))
|
|
|
|
tmp_2d = 0.d0
|
|
tmp_3d = 0.d0
|
|
tmp1 = 0.d0
|
|
tmp2 = 0.d0
|
|
tmpval_1 = 0.d0
|
|
tmpvec_1 = 0.d0
|
|
|
|
!$OMP DO
|
|
|
|
do h1 = 1, mo_num
|
|
tmp(:,:,:,h1) = 0.d0
|
|
if(mo_class(h1) .ne. "Active") cycle
|
|
|
|
do ii = 1, Ne(2)
|
|
i = occ(ii,2)
|
|
|
|
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_tmp(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_tmp(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_tmp(ipoint,h1)
|
|
enddo
|
|
|
|
do p1 = 1, mo_num
|
|
tmp1(:,:,p1) = 0.d0
|
|
if(mo_class(p1) .ne. "Active") cycle
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp1(ipoint,1,p1) = mos_l_in_r_array_transp_tmp(ipoint,p1) * tmpvec_1(ipoint,1) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t_tmp(ipoint,1,p1,h1)
|
|
tmp1(ipoint,2,p1) = mos_l_in_r_array_transp_tmp(ipoint,p1) * tmpvec_1(ipoint,2) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t_tmp(ipoint,2,p1,h1)
|
|
tmp1(ipoint,3,p1) = mos_l_in_r_array_transp_tmp(ipoint,p1) * tmpvec_1(ipoint,3) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t_tmp(ipoint,3,p1,h1)
|
|
enddo
|
|
enddo
|
|
|
|
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0 &
|
|
, int2_grad1_u12_bimo_t_tmp(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)
|
|
|
|
do p1 = 1, mo_num
|
|
do h2 = 1, mo_num
|
|
do p2 = 1, mo_num
|
|
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
do p1 = 1, mo_num
|
|
if(mo_class(p1) .ne. "Active") cycle
|
|
|
|
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_tmp(ipoint,1,p1,h1) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,i,i) * int2_grad1_u12_bimo_t_tmp(ipoint,2,p1,h1) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,i,i) * int2_grad1_u12_bimo_t_tmp(ipoint,3,p1,h1) )
|
|
enddo
|
|
|
|
do h2 = 1, mo_num
|
|
if(mo_class(h2) .ne. "Active") cycle
|
|
tmp2(:,h2) = 0.d0
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp2(ipoint,h2) = mos_r_in_r_array_transp_tmp(ipoint,h2) * tmpval_1(ipoint)
|
|
enddo
|
|
enddo
|
|
|
|
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 1.d0 &
|
|
, mos_l_in_r_array_transp_tmp(1,1), n_points_final_grid &
|
|
, tmp2(1,1), n_points_final_grid &
|
|
, 0.d0, tmp_2d(1,1), mo_num)
|
|
|
|
do h2 = 1, mo_num
|
|
do p2 = 1, mo_num
|
|
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_2d(p2,h2)
|
|
enddo
|
|
enddo
|
|
|
|
enddo ! p1
|
|
enddo ! i
|
|
enddo ! h1
|
|
|
|
!$OMP END DO
|
|
|
|
deallocate(tmp_3d)
|
|
deallocate(tmp1, tmp2)
|
|
deallocate(tmpval_1)
|
|
deallocate(tmpvec_1)
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
tmp = -0.5d0 * tmp
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (h1, h2, p1, p2) &
|
|
!$OMP SHARED (tmp, mo_num)
|
|
|
|
!$OMP DO COLLAPSE(2)
|
|
do h1 = 1, mo_num
|
|
do h2 = 1, mo_num
|
|
do p1 = 1, mo_num
|
|
do p2 = p1, mo_num
|
|
tmp(p2,h2,p1,h1) -= tmp(p1,h2,p2,h1)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
|
|
!$OMP DO COLLAPSE(2)
|
|
do h1 = 1, mo_num
|
|
do h2 = 1, mo_num
|
|
do p1 = 2, mo_num
|
|
do p2 = 1, p1-1
|
|
tmp(p2,h2,p1,h1) = -tmp(p1,h2,p2,h1)
|
|
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
|
|
tmp(p2,h2,p1,h1) *= -1.d0
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
call wall_time(wall1)
|
|
print*,' Wall time for aab_contraction_v0', wall1-wall0
|
|
|
|
normal_two_body_bi_orth_v0 += tmp
|
|
|
|
! ---
|
|
! aaa contraction
|
|
|
|
if(Ne(2) .ge. 3) then
|
|
|
|
print*,' Providing aaa_contraction_v0 ...'
|
|
call wall_time(wall0)
|
|
|
|
call set_multiple_levels_omp(.false.)
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (ipoint, i, ii, h1, h2, p1, p2, &
|
|
!$OMP tmp_2d, tmp_3d, tmp1, tmp2, tmp3, &
|
|
!$OMP tmpval_1, tmpval_2, &
|
|
!$OMP tmpvec_1, tmpvec_2, tmpvec_3) &
|
|
!$OMP SHARED (n_points_final_grid, Ne, occ, mo_num, mo_class, &
|
|
!$OMP mos_l_in_r_array_transp_tmp, mos_r_in_r_array_transp_tmp, &
|
|
!$OMP int2_grad1_u12_bimo_t_tmp, final_weight_at_r_vector, &
|
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, int2_grad1_u12_bimo_t, &
|
|
!$OMP tmp)
|
|
|
|
allocate(tmp_2d(mo_num,mo_num))
|
|
allocate(tmp_3d(mo_num,mo_num,mo_num))
|
|
allocate(tmp1(n_points_final_grid,3,mo_num))
|
|
allocate(tmp2(n_points_final_grid,mo_num))
|
|
allocate(tmp3(n_points_final_grid,3,mo_num))
|
|
allocate(tmpval_1(n_points_final_grid))
|
|
allocate(tmpval_2(n_points_final_grid))
|
|
allocate(tmpvec_1(n_points_final_grid,3))
|
|
allocate(tmpvec_2(n_points_final_grid,3))
|
|
allocate(tmpvec_3(n_points_final_grid,3))
|
|
|
|
tmp_2d = 0.d0
|
|
tmp_3d = 0.d0
|
|
tmp1 = 0.d0
|
|
tmp2 = 0.d0
|
|
tmp3 = 0.d0
|
|
tmpval_1 = 0.d0
|
|
tmpval_2 = 0.d0
|
|
tmpvec_1 = 0.d0
|
|
tmpvec_2 = 0.d0
|
|
tmpvec_3 = 0.d0
|
|
|
|
!$OMP DO
|
|
|
|
do h1 = 1, mo_num
|
|
tmp(:,:,:,h1) = 0.d0
|
|
if(mo_class(h1) .ne. "Active") cycle
|
|
|
|
do ii = 1, Ne(2)
|
|
i = occ(ii,2)
|
|
|
|
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_tmp(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_tmp(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_tmp(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_tmp(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
|
|
|
|
do p1 = 1, mo_num
|
|
tmp1(:,:,p1) = 0.d0
|
|
if(mo_class(p1) .ne. "Active") cycle
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp1(ipoint,1,p1) = mos_l_in_r_array_transp_tmp(ipoint,p1) * tmpvec_1(ipoint,1) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t_tmp(ipoint,1,p1,h1)
|
|
tmp1(ipoint,2,p1) = mos_l_in_r_array_transp_tmp(ipoint,p1) * tmpvec_1(ipoint,2) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t_tmp(ipoint,2,p1,h1)
|
|
tmp1(ipoint,3,p1) = mos_l_in_r_array_transp_tmp(ipoint,p1) * tmpvec_1(ipoint,3) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t_tmp(ipoint,3,p1,h1)
|
|
enddo
|
|
enddo
|
|
|
|
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0 &
|
|
, int2_grad1_u12_bimo_t_tmp(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)
|
|
|
|
do p1 = 1, mo_num
|
|
do h2 = 1, mo_num
|
|
do p2 = 1, mo_num
|
|
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
do p2 = 1, mo_num
|
|
tmp1(:,:,p2) = 0.d0
|
|
if(mo_class(p2) .ne. "Active") cycle
|
|
|
|
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_tmp(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_tmp(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_tmp(ipoint,p2) * tmpvec_2(ipoint,3)
|
|
enddo
|
|
enddo
|
|
|
|
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_tmp(1,1,1,1), 3*n_points_final_grid &
|
|
, 0.d0, tmp_3d(1,1,1), mo_num)
|
|
|
|
do p1 = 1, mo_num
|
|
do h2 = 1, mo_num
|
|
do p2 = 1, mo_num
|
|
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_3d(p2,p1,h2)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
do p1 = 1, mo_num
|
|
if(mo_class(p1) .ne. "Active") cycle
|
|
|
|
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_tmp(ipoint,1,p1,h1) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,i,i) * int2_grad1_u12_bimo_t_tmp(ipoint,2,p1,h1) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,i,i) * int2_grad1_u12_bimo_t_tmp(ipoint,3,p1,h1) )
|
|
|
|
tmpval_2(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp_tmp(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_tmp(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_tmp(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_tmp(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_tmp(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_tmp(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_tmp(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
|
|
|
|
do h2 = 1, mo_num
|
|
tmp2( :,h2) = 0.d0
|
|
tmp1(:,:,h2) = 0.d0
|
|
if(mo_class(h2) .ne. "Active") cycle
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp2(ipoint,h2) = mos_r_in_r_array_transp_tmp(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
|
|
|
|
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 1.d0 &
|
|
, mos_l_in_r_array_transp_tmp(1,1), n_points_final_grid &
|
|
, tmp2(1,1), n_points_final_grid &
|
|
, 0.d0, tmp_2d(1,1), mo_num)
|
|
|
|
do h2 = 1, mo_num
|
|
do p2 = 1, mo_num
|
|
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_2d(p2,h2)
|
|
enddo
|
|
enddo
|
|
|
|
do p2 = 1, mo_num
|
|
tmp2( :,p2) = 0.d0
|
|
tmp3(:,:,p2) = 0.d0
|
|
if(mo_class(p2) .ne. "Active") cycle
|
|
|
|
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_tmp(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_tmp(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_tmp(ipoint,3,p2,h1) * tmpvec_3(ipoint,3)
|
|
|
|
tmp3(ipoint,1,p2) = int2_grad1_u12_bimo_t_tmp(ipoint,1,p2,h1)
|
|
tmp3(ipoint,2,p2) = int2_grad1_u12_bimo_t_tmp(ipoint,2,p2,h1)
|
|
tmp3(ipoint,3,p2) = int2_grad1_u12_bimo_t_tmp(ipoint,3,p2,h1)
|
|
enddo
|
|
enddo
|
|
|
|
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_tmp(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)
|
|
|
|
do h2 = 1, mo_num
|
|
do p2 = 1, mo_num
|
|
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_2d(p2,h2)
|
|
enddo
|
|
enddo
|
|
|
|
enddo ! p1
|
|
enddo ! i
|
|
enddo ! h1
|
|
!$OMP END DO
|
|
|
|
deallocate(tmp_2d)
|
|
deallocate(tmp_3d)
|
|
deallocate(tmp1)
|
|
deallocate(tmp2)
|
|
deallocate(tmp3)
|
|
deallocate(tmpval_1)
|
|
deallocate(tmpval_2)
|
|
deallocate(tmpvec_1)
|
|
deallocate(tmpvec_2)
|
|
deallocate(tmpvec_3)
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
! purely open-shell part
|
|
if(Ne(2) < Ne(1)) then
|
|
|
|
call set_multiple_levels_omp(.false.)
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (ipoint, i, ii, h1, h2, p1, p2, tmp_2d, tmp_3d, tmp1, tmp2, tmp3, &
|
|
!$OMP tmpval_1, tmpval_2, tmpvec_1, tmpvec_2, tmpvec_3) &
|
|
!$OMP SHARED (n_points_final_grid, Ne, occ, mo_num, mo_class, &
|
|
!$OMP mos_l_in_r_array_transp_tmp, mos_r_in_r_array_transp_tmp, &
|
|
!$OMP int2_grad1_u12_bimo_t_tmp, final_weight_at_r_vector, &
|
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, int2_grad1_u12_bimo_t, &
|
|
!$OMP tmp)
|
|
|
|
allocate(tmp_2d(mo_num,mo_num))
|
|
allocate(tmp_3d(mo_num,mo_num,mo_num))
|
|
allocate(tmp1(n_points_final_grid,3,mo_num))
|
|
allocate(tmp2(n_points_final_grid,mo_num))
|
|
allocate(tmp3(n_points_final_grid,3,mo_num))
|
|
allocate(tmpval_1(n_points_final_grid))
|
|
allocate(tmpval_2(n_points_final_grid))
|
|
allocate(tmpvec_1(n_points_final_grid,3))
|
|
allocate(tmpvec_2(n_points_final_grid,3))
|
|
allocate(tmpvec_3(n_points_final_grid,3))
|
|
|
|
tmp_2d = 0.d0
|
|
tmp_3d = 0.d0
|
|
tmp1 = 0.d0
|
|
tmp2 = 0.d0
|
|
tmp3 = 0.d0
|
|
tmpval_1 = 0.d0
|
|
tmpval_2 = 0.d0
|
|
tmpvec_1 = 0.d0
|
|
tmpvec_2 = 0.d0
|
|
tmpvec_3 = 0.d0
|
|
|
|
!$OMP DO
|
|
|
|
do h1 = 1, mo_num
|
|
if(mo_class(h1) .ne. "Active") cycle
|
|
|
|
do ii = Ne(2) + 1, Ne(1)
|
|
i = occ(ii,1)
|
|
|
|
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_tmp(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_tmp(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_tmp(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_tmp(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
|
|
|
|
do p1 = 1, mo_num
|
|
tmp1(:,:,p1) = 0.d0
|
|
if(mo_class(p1) .ne. "Active") cycle
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp1(ipoint,1,p1) = mos_l_in_r_array_transp_tmp(ipoint,p1) * tmpvec_1(ipoint,1) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t_tmp(ipoint,1,p1,h1)
|
|
tmp1(ipoint,2,p1) = mos_l_in_r_array_transp_tmp(ipoint,p1) * tmpvec_1(ipoint,2) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t_tmp(ipoint,2,p1,h1)
|
|
tmp1(ipoint,3,p1) = mos_l_in_r_array_transp_tmp(ipoint,p1) * tmpvec_1(ipoint,3) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t_tmp(ipoint,3,p1,h1)
|
|
enddo
|
|
enddo
|
|
|
|
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 0.5d0 &
|
|
, int2_grad1_u12_bimo_t_tmp(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)
|
|
|
|
do p1 = 1, mo_num
|
|
do h2 = 1, mo_num
|
|
do p2 = 1, mo_num
|
|
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
do p2 = 1, mo_num
|
|
tmp1(:,:,p2) = 0.d0
|
|
if(mo_class(p2) .ne. "Active") cycle
|
|
|
|
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_tmp(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_tmp(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_tmp(ipoint,p2) * tmpvec_2(ipoint,3)
|
|
enddo
|
|
enddo
|
|
|
|
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_tmp(1,1,1,1), 3*n_points_final_grid &
|
|
, 0.d0, tmp_3d(1,1,1), mo_num)
|
|
|
|
do p1 = 1, mo_num
|
|
do h2 = 1, mo_num
|
|
do p2 = 1, mo_num
|
|
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_3d(p2,p1,h2)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
do p1 = 1, mo_num
|
|
if(mo_class(p1) .ne. "Active") cycle
|
|
|
|
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_tmp(ipoint,1,p1,h1) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,i,i) * int2_grad1_u12_bimo_t_tmp(ipoint,2,p1,h1) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,i,i) * int2_grad1_u12_bimo_t_tmp(ipoint,3,p1,h1) )
|
|
|
|
tmpval_2(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp_tmp(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_tmp(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_tmp(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_tmp(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_tmp(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_tmp(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_tmp(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
|
|
|
|
do h2 = 1, mo_num
|
|
tmp2( :,h2) = 0.d0
|
|
tmp1(:,:,h2) = 0.d0
|
|
if(mo_class(h2) .ne. "Active") cycle
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp2(ipoint,h2) = mos_r_in_r_array_transp_tmp(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
|
|
|
|
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 0.5d0 &
|
|
, mos_l_in_r_array_transp_tmp(1,1), n_points_final_grid &
|
|
, tmp2(1,1), n_points_final_grid &
|
|
, 0.d0, tmp_2d(1,1), mo_num)
|
|
|
|
do h2 = 1, mo_num
|
|
do p2 = 1, mo_num
|
|
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_2d(p2,h2)
|
|
enddo
|
|
enddo
|
|
|
|
do p2 = 1, mo_num
|
|
tmp2( :,p2) = 0.d0
|
|
tmp3(:,:,p2) = 0.d0
|
|
if(mo_class(p2) .ne. "Active") cycle
|
|
|
|
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_tmp(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_tmp(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_tmp(ipoint,3,p2,h1) * tmpvec_3(ipoint,3)
|
|
|
|
tmp3(ipoint,1,p2) = int2_grad1_u12_bimo_t_tmp(ipoint,1,p2,h1)
|
|
tmp3(ipoint,2,p2) = int2_grad1_u12_bimo_t_tmp(ipoint,2,p2,h1)
|
|
tmp3(ipoint,3,p2) = int2_grad1_u12_bimo_t_tmp(ipoint,3,p2,h1)
|
|
enddo
|
|
enddo
|
|
|
|
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 0.5d0 &
|
|
, tmp2(1,1), n_points_final_grid &
|
|
, mos_r_in_r_array_transp_tmp(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, 0.5d0 &
|
|
, 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)
|
|
|
|
do h2 = 1, mo_num
|
|
do p2 = 1, mo_num
|
|
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_2d(p2,h2)
|
|
enddo
|
|
enddo
|
|
|
|
enddo ! p1
|
|
enddo ! i
|
|
enddo ! h1
|
|
!$OMP END DO
|
|
|
|
deallocate(tmp_2d)
|
|
deallocate(tmp_3d)
|
|
deallocate(tmp1)
|
|
deallocate(tmp2)
|
|
deallocate(tmp3)
|
|
deallocate(tmpval_1)
|
|
deallocate(tmpval_2)
|
|
deallocate(tmpvec_1)
|
|
deallocate(tmpvec_2)
|
|
deallocate(tmpvec_3)
|
|
|
|
!$OMP END PARALLEL
|
|
endif
|
|
|
|
tmp = -0.5d0 * tmp
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (h1, h2, p1, p2) &
|
|
!$OMP SHARED (tmp, mo_num)
|
|
|
|
!$OMP DO COLLAPSE(2)
|
|
do h1 = 1, mo_num
|
|
do h2 = 1, mo_num
|
|
do p1 = 1, mo_num
|
|
do p2 = p1, mo_num
|
|
tmp(p2,h2,p1,h1) -= tmp(p1,h2,p2,h1)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
|
|
!$OMP DO COLLAPSE(2)
|
|
do h1 = 1, mo_num
|
|
do h2 = 1, mo_num
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|
do p1 = 2, mo_num
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|
do p2 = 1, p1-1
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|
tmp(p2,h2,p1,h1) = -tmp(p1,h2,p2,h1)
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|
enddo
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|
enddo
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|
enddo
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|
enddo
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|
!$OMP END DO
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|
|
|
!$OMP DO
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|
do h1 = 1, mo_num-1
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|
do h2 = h1+1, mo_num
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|
do p1 = 2, mo_num
|
|
do p2 = 1, p1-1
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|
tmp(p2,h2,p1,h1) *= -1.d0
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|
enddo
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|
enddo
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|
enddo
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|
enddo
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|
!$OMP END DO
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|
!$OMP END PARALLEL
|
|
|
|
call wall_time(wall1)
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|
print*,' Wall time for aaa_contraction_v0', wall1-wall0
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|
|
|
normal_two_body_bi_orth_v0 += tmp
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|
endif ! Ne(2) .ge. 3
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|
|
|
deallocate(tmp)
|
|
deallocate(int2_grad1_u12_bimo_t_tmp, mos_l_in_r_array_transp_tmp, mos_r_in_r_array_transp_tmp)
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|
|
|
endif ! read_tc_norm_ord
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|
|
|
if(write_tc_norm_ord.and.mpi_master) then
|
|
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/normal_two_body_bi_orth', action="write")
|
|
call ezfio_set_work_empty(.False.)
|
|
write(11) normal_two_body_bi_orth_v0
|
|
close(11)
|
|
call ezfio_set_tc_keywords_io_tc_integ('Read')
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|
endif
|
|
|
|
call wall_time(wallf)
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|
print*,' Wall time for normal_two_body_bi_orth_v0 ', wallf-walli
|
|
|
|
END_PROVIDER
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|
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! ---
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