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4-idx tensors seems to be correct

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This commit is contained in:
Abdallah Ammar 2023-06-09 22:05:55 +02:00
parent 22e1dcd1c4
commit ba65e67216
2 changed files with 21 additions and 19 deletions
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2
src/bi_ort_ints/three_body_ijmk.irp.f
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@ -194,7 +194,7 @@
tmp2(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,k,n) tmp2(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,k,n)
tmp2(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,k,n) tmp2(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,k,n)
tmp2(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,k,n) tmp2(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,k,n)
tmp2(ipoint,4,n) = mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,n) tmp2(ipoint,4,n) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,n)
enddo enddo
enddo enddo
!$OMP END DO !$OMP END DO

24
src/bi_ort_ints/three_body_ijmk_n4.irp.f
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@ -4,8 +4,8 @@
BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort_n4 , (mo_num, mo_num, mo_num, mo_num)] BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort_n4 , (mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort_n4 , (mo_num, mo_num, mo_num, mo_num)] &BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort_n4 , (mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort_n4, (mo_num, mo_num, mo_num, mo_num)] &BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort_n4, (mo_num, mo_num, mo_num, mo_num)]
!&BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort , (mo_num, mo_num, mo_num, mo_num)] !&BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort_n4, (mo_num, mo_num, mo_num, mo_num)]
!&BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_2_bi_ort, (mo_num, mo_num, mo_num, mo_num)] !&BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_2_bi_ort_n4, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC BEGIN_DOC
! !
@ -13,10 +13,10 @@
! !
! three_e_4_idx_direct_bi_ort_n4 (m,j,k,i) = < m j k | -L | m j i > ::: notice that i is the RIGHT MO and k is the LEFT MO ! three_e_4_idx_direct_bi_ort_n4 (m,j,k,i) = < m j k | -L | m j i > ::: notice that i is the RIGHT MO and k is the LEFT MO
! three_e_4_idx_exch13_bi_ort_n4 (m,j,k,i) = < m j k | -L | i j m > ::: notice that i is the RIGHT MO and k is the LEFT MO ! three_e_4_idx_exch13_bi_ort_n4 (m,j,k,i) = < m j k | -L | i j m > ::: notice that i is the RIGHT MO and k is the LEFT MO
! three_e_4_idx_exch12_bi_ort (m,j,k,i) = < m j k | -L | m i j > ::: notice that i is the RIGHT MO and k is the LEFT MO ! three_e_4_idx_exch12_bi_ort_n4 (m,j,k,i) = < m j k | -L | m i j > ::: notice that i is the RIGHT MO and k is the LEFT MO
! = three_e_4_idx_exch13_bi_ort_n4 (j,m,k,i) ! = three_e_4_idx_exch13_bi_ort_n4 (j,m,k,i)
! three_e_4_idx_cycle_1_bi_ort_n4(m,j,k,i) = < m j k | -L | j i m > ::: notice that i is the RIGHT MO and k is the LEFT MO ! three_e_4_idx_cycle_1_bi_ort_n4(m,j,k,i) = < m j k | -L | j i m > ::: notice that i is the RIGHT MO and k is the LEFT MO
! three_e_4_idx_cycle_2_bi_ort(m,j,k,i) = < m j k | -L | i m j > ::: notice that i is the RIGHT MO and k is the LEFT MO ! three_e_4_idx_cycle_2_bi_ort_n4(m,j,k,i) = < m j k | -L | i m j > ::: notice that i is the RIGHT MO and k is the LEFT MO
! = three_e_4_idx_cycle_1_bi_ort_n4(j,m,k,i) ! = three_e_4_idx_cycle_1_bi_ort_n4(j,m,k,i)
! !
! notice the -1 sign: in this way three_e_4_idx_direct_bi_ort_n4 can be directly used to compute Slater rules with a + sign ! notice the -1 sign: in this way three_e_4_idx_direct_bi_ort_n4 can be directly used to compute Slater rules with a + sign
@ -77,6 +77,7 @@
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 & call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
, tmp1(1,1,1,1), 3*n_points_final_grid, tmp2(1,1,1,1), 3*n_points_final_grid & , tmp1(1,1,1,1), 3*n_points_final_grid, tmp2(1,1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num) , 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
@ -97,7 +98,6 @@
, tmp3(1,1,1,1), 3*n_points_final_grid, tmp1(1,1,1,1), 3*n_points_final_grid & , tmp3(1,1,1,1), 3*n_points_final_grid, tmp1(1,1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num) , 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
deallocate(tmp1)
!$OMP PARALLEL DO PRIVATE(i,j,k,m) !$OMP PARALLEL DO PRIVATE(i,j,k,m)
do i = 1, mo_num do i = 1, mo_num
@ -133,10 +133,12 @@
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 & call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
, tmp1(1,1,1,1), 3*n_points_final_grid, tmp2(1,1,1,1), 3*n_points_final_grid & , tmp1(1,1,1,1), 3*n_points_final_grid, tmp2(1,1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num) , 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
deallocate(tmp2) deallocate(tmp2)
!$OMP PARALLEL DO PRIVATE(i,j,k,m) !$OMP PARALLEL DO PRIVATE(i,j,k,m)
@ -202,7 +204,7 @@
do k = 1, mo_num do k = 1, mo_num
do j = 1, mo_num do j = 1, mo_num
do m = 1, mo_num do m = 1, mo_num
three_e_4_idx_direct_bi_ort_n4(m,j,k,i) = three_e_4_idx_direct_bi_ort(m,j,k,i) - tmp_4d(m,j,k,i) - tmp_4d(j,m,k,i) three_e_4_idx_direct_bi_ort_n4(m,j,k,i) = three_e_4_idx_direct_bi_ort_n4(m,j,k,i) - tmp_4d(m,j,k,i) - tmp_4d(j,m,k,i)
enddo enddo
enddo enddo
enddo enddo
@ -295,8 +297,8 @@
!$OMP END PARALLEL !$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, n_points_final_grid, 1.d0 & call dgemm( 'T', 'N', mo_num*mo_num, mo_num, n_points_final_grid, 1.d0 &
, tmp4, n_points_final_grid, mos_r_in_r_array_transp, n_points_final_grid & , tmp4(1,1,1), n_points_final_grid, mos_r_in_r_array_transp(1,1), n_points_final_grid &
, 0.d0, tmp_3d, mo_num*mo_num) , 0.d0, tmp_3d(1,1,1), mo_num*mo_num)
!$OMP PARALLEL DO PRIVATE(i,j,k) !$OMP PARALLEL DO PRIVATE(i,j,k)
do i = 1, mo_num do i = 1, mo_num
@ -340,7 +342,7 @@
!$OMP END PARALLEL !$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, n_points_final_grid, -1.d0 & call dgemm( 'T', 'N', mo_num*mo_num, mo_num, n_points_final_grid, -1.d0 &
, tmp4, n_points_final_grid, mos_l_in_r_array_transp, n_points_final_grid & , tmp4(1,1,1), n_points_final_grid, mos_l_in_r_array_transp(1,1), n_points_final_grid &
, 1.d0, three_e_4_idx_cycle_1_bi_ort_n4(1,1,1,i), mo_num*mo_num) , 1.d0, three_e_4_idx_cycle_1_bi_ort_n4(1,1,1,i), mo_num*mo_num)
enddo enddo
@ -353,8 +355,8 @@
! do k = 1, mo_num ! do k = 1, mo_num
! do j = 1, mo_num ! do j = 1, mo_num
! do m = 1, mo_num ! do m = 1, mo_num
! three_e_4_idx_exch12_bi_ort (m,j,k,i) = three_e_4_idx_exch13_bi_ort_n4 (j,m,k,i) ! three_e_4_idx_exch12_bi_ort_n4 (m,j,k,i) = three_e_4_idx_exch13_bi_ort_n4 (j,m,k,i)
! three_e_4_idx_cycle_2_bi_ort(m,j,k,i) = three_e_4_idx_cycle_1_bi_ort_n4(j,m,k,i) ! three_e_4_idx_cycle_2_bi_ort_n4(m,j,k,i) = three_e_4_idx_cycle_1_bi_ort_n4(j,m,k,i)
! enddo ! enddo
! enddo ! enddo
! enddo ! enddo