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Optimized three_e_5_idx_exch12_bi_ort
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@ -16,23 +16,27 @@ subroutine test_3e
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double precision :: accu, contrib,new,ref
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i = 1
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k = 1
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n = 0
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accu = 0.d0
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do i = 1, mo_num
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do k = 1, mo_num
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do j = 1, mo_num
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do l = 1, mo_num
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do m = 1, mo_num
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do n = 1, mo_num
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call give_integrals_3_body_bi_ort(n, l, k, m, j, i, new)
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call give_integrals_3_body_bi_ort_old(n, l, k, m, j, i, ref)
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new = three_e_5_idx_exch12_bi_ort(m,l,j,k,i)
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ref = three_e_5_idx_exch12_bi_ort_old(m,l,j,k,i)
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! do n = 1, mo_num
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! call give_integrals_3_body_bi_ort(n, l, k, m, j, i, new)
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! call give_integrals_3_body_bi_ort_old(n, l, k, m, j, i, ref)
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contrib = dabs(new - ref)
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accu += contrib
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if(contrib .gt. 1.d-10)then
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print*,'pb !!'
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print*,i,k,j,l,m,n
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print*,ref,new,contrib
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stop
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endif
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enddo
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! enddo
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enddo
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enddo
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enddo
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@ -245,6 +245,56 @@ END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort_old, (mo_num, mo_num, mo_num, mo_num, mo_num)]
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BEGIN_DOC
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!
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! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
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!
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! three_e_5_idx_exch12_bi_ort_old(m,l,j,k,i) = <mlk|-L|mij> ::: notice that i is the RIGHT MO and k is the LEFT MO
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!
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! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
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!
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END_DOC
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implicit none
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integer :: i, j, k, m, l
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double precision :: integral, wall1, wall0
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provide mos_r_in_r_array_transp mos_l_in_r_array_transp
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PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t
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three_e_5_idx_exch12_bi_ort_old = 0.d0
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print *, ' Providing the three_e_5_idx_exch12_bi_ort_old ...'
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call wall_time(wall0)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,j,k,m,l,integral) &
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!$OMP SHARED (mo_num,three_e_5_idx_exch12_bi_ort_old)
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!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
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do i = 1, mo_num
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do k = 1, mo_num
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do j = 1, mo_num
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do l = 1, mo_num
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do m = 1, mo_num
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call give_integrals_3_body_bi_ort(m, l, k, m, i, j, integral)
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three_e_5_idx_exch12_bi_ort_old(m,l,j,k,i) = -1.d0 * integral
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enddo
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(wall1)
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print *, ' wall time for three_e_5_idx_exch12_bi_ort_old', wall1 - wall0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
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BEGIN_DOC
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@ -259,34 +309,90 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort, (mo_num, mo_num,
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implicit none
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integer :: i, j, k, m, l
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double precision :: integral, wall1, wall0
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double precision :: wall1, wall0
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integer :: ipoint
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double precision :: weight
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double precision, allocatable :: grad_mli(:,:,:), m2grad_r(:,:,:,:), m2grad_l(:,:,:,:)
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double precision, allocatable :: tmp_mat(:,:,:,:), orb_mat(:,:,:)
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allocate(grad_mli(n_points_final_grid,mo_num,mo_num))
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allocate(m2grad_r(n_points_final_grid,3,mo_num,mo_num))
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allocate(m2grad_l(n_points_final_grid,3,mo_num,mo_num))
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allocate(tmp_mat(mo_num,mo_num,mo_num,mo_num))
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allocate(orb_mat(n_points_final_grid,mo_num,mo_num))
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provide mos_r_in_r_array_transp mos_l_in_r_array_transp
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PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t
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three_e_5_idx_exch12_bi_ort = 0.d0
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print *, ' Providing the three_e_5_idx_exch12_bi_ort ...'
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call wall_time(wall0)
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provide mos_r_in_r_array_transp mos_l_in_r_array_transp
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do m = 1, mo_num
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,j,k,m,l,integral) &
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!$OMP SHARED (mo_num,three_e_5_idx_exch12_bi_ort)
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!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
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do i = 1, mo_num
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do k = 1, mo_num
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do j = 1, mo_num
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do l = 1, mo_num
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do m = 1, mo_num
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call give_integrals_3_body_bi_ort(m, l, k, m, i, j, integral)
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three_e_5_idx_exch12_bi_ort(m,l,j,k,i) = -1.d0 * integral
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enddo
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enddo
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!$OMP PRIVATE (i,l,ipoint) &
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!$OMP SHARED (m,mo_num,n_points_final_grid, &
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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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!$OMP m2grad_r, m2grad_l, grad_mli, tmp_mat, orb_mat)
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!$OMP DO COLLAPSE(2)
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do i=1,mo_num
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do l=1,mo_num
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do ipoint=1, n_points_final_grid
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grad_mli(ipoint,l,i) = final_weight_at_r_vector(ipoint) * ( &
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int2_grad1_u12_bimo_t(ipoint,1,m,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i) + &
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int2_grad1_u12_bimo_t(ipoint,2,m,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i) + &
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int2_grad1_u12_bimo_t(ipoint,3,m,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i) )
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m2grad_l(ipoint,1,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i) * final_weight_at_r_vector(ipoint)
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m2grad_l(ipoint,2,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i) * final_weight_at_r_vector(ipoint)
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m2grad_l(ipoint,3,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i) * final_weight_at_r_vector(ipoint)
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m2grad_r(ipoint,1,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i)
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m2grad_r(ipoint,2,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i)
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m2grad_r(ipoint,3,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i)
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orb_mat(ipoint,l,i) = mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,i)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, n_points_final_grid, 1.d0, &
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orb_mat, n_points_final_grid, &
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grad_mli, n_points_final_grid, 0.d0, &
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tmp_mat, mo_num*mo_num)
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!$OMP PARALLEL DO PRIVATE(i,j,k,l)
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do i = 1, mo_num
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do k = 1, mo_num
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do j = 1, mo_num
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do l = 1, mo_num
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three_e_5_idx_exch12_bi_ort(m,l,j,k,i) = - tmp_mat(l,i,k,j) - tmp_mat(k,j,l,i)
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enddo
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0, &
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m2grad_l, 3*n_points_final_grid, &
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m2grad_r, 3*n_points_final_grid, 0.d0, &
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tmp_mat, mo_num*mo_num)
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!$OMP PARALLEL DO PRIVATE(i,j,k,l)
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do i = 1, mo_num
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do k = 1, mo_num
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do j = 1, mo_num
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do l = 1, mo_num
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three_e_5_idx_exch12_bi_ort(m,l,j,k,i) = &
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three_e_5_idx_exch12_bi_ort(m,l,j,k,i) - tmp_mat(l,i,k,j)
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enddo
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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enddo
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call wall_time(wall1)
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print *, ' wall time for three_e_5_idx_exch12_bi_ort', wall1 - wall0
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@ -484,6 +484,30 @@ subroutine multiply_poly(b,nb,c,nc,d,nd)
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integer :: ib, ic, id, k
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if(ior(nc,nb) < 0) return !False if nc>=0 and nb>=0
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select case (nb)
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case (0)
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call multiply_poly_b0(b,c,nc,d,nd)
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return
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case (1)
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call multiply_poly_b1(b,c,nc,d,nd)
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return
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case (2)
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call multiply_poly_b2(b,c,nc,d,nd)
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return
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end select
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select case (nc)
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case (0)
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call multiply_poly_c0(b,nb,c,d,nd)
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return
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case (1)
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call multiply_poly_c1(b,nb,c,d,nd)
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return
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case (2)
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call multiply_poly_c2(b,nb,c,d,nd)
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return
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end select
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do ib=0,nb
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do ic = 0,nc
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d(ib+ic) = d(ib+ic) + c(ic) * b(ib)
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