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normal ordering: aab-DGEMM OK

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This commit is contained in:
Abdallah Ammar 2023-06-05 16:08:46 +02:00
parent 3a5dd05d7e
commit b0da0ac04d
1 changed files with 51 additions and 22 deletions
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53
src/tc_bi_ortho/normal_ordered.irp.f
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@ -398,7 +398,7 @@ BEGIN_PROVIDER [ double precision, no_aba_contraction, (mo_num,mo_num,mo_num,mo_
enddo !i enddo !i
endif endif
deallocate(tmp_3d) deallocate(tmp_2d, tmp_3d)
deallocate(tmp1, tmp2) deallocate(tmp1, tmp2)
deallocate(tmpval_1, tmpval_2) deallocate(tmpval_1, tmpval_2)
deallocate(tmpvec_1, tmpvec_2) deallocate(tmpvec_1, tmpvec_2)
@ -446,12 +446,12 @@ BEGIN_PROVIDER [ double precision, no_aab_contraction, (mo_num,mo_num,mo_num,mo_
call bitstring_to_list_ab(ref_bitmask, occ, Ne, N_int) call bitstring_to_list_ab(ref_bitmask, occ, Ne, N_int)
endif endif
allocate(tmp_2d(mo_num,mo_num))
allocate(tmp_3d(mo_num,mo_num,mo_num)) allocate(tmp_3d(mo_num,mo_num,mo_num))
allocate(tmp1(n_points_final_grid,3,mo_num)) allocate(tmp1(n_points_final_grid,3,mo_num))
allocate(tmp2(n_points_final_grid,mo_num)) allocate(tmp2(n_points_final_grid,mo_num))
allocate(tmpval_1(n_points_final_grid)) allocate(tmpval_1(n_points_final_grid))
allocate(tmpvec_1(n_points_final_grid,3)) allocate(tmpvec_1(n_points_final_grid,3))
allocate(tmp_2d(mo_num,mo_num))
! purely closed shell part ! purely closed shell part
@ -471,10 +471,10 @@ BEGIN_PROVIDER [ double precision, no_aab_contraction, (mo_num,mo_num,mo_num,mo_
!$OMP tmpval_1, tmpvec_1) !$OMP tmpval_1, tmpvec_1)
!$OMP DO !$OMP DO
do ipoint = 1, n_points_final_grid 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_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,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,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_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 enddo
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
@ -523,9 +523,9 @@ BEGIN_PROVIDER [ double precision, no_aab_contraction, (mo_num,mo_num,mo_num,mo_
!$OMP tmpval_1) !$OMP tmpval_1)
!$OMP DO !$OMP DO
do ipoint = 1, n_points_final_grid 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) & 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,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) ) + int2_grad1_u12_bimo_t(ipoint,3,i,i) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) )
enddo enddo
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
@ -567,9 +567,38 @@ BEGIN_PROVIDER [ double precision, no_aab_contraction, (mo_num,mo_num,mo_num,mo_
deallocate(tmpval_1) deallocate(tmpval_1)
deallocate(tmpvec_1) deallocate(tmpvec_1)
no_aab_contraction = 0.5d0 * no_aab_contraction no_aab_contraction = -0.5d0 * no_aab_contraction
call sub_A_At(no_aab_contraction(1,1,1,1), mo_num*mo_num)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (h1, h2, p1, p2) &
!$OMP SHARED (no_aab_contraction, mo_num)
!$OMP DO
do h1 = 1, mo_num
do h2 = 1, mo_num
do p1 = 1, mo_num
do p2 = p1, mo_num
no_aab_contraction(p2,h2,p1,h1) -= no_aab_contraction(p1,h2,p2,h1)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP DO
do h1 = 1, mo_num
do h2 = 1, mo_num
do p1 = 2, mo_num
do p2 = 1, p1-1
no_aab_contraction(p2,h2,p1,h1) = -no_aab_contraction(p1,h2,p2,h1)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP DO
do h1 = 1, mo_num-1 do h1 = 1, mo_num-1
do h2 = h1+1, mo_num do h2 = h1+1, mo_num
do p1 = 2, mo_num do p1 = 2, mo_num
@ -579,11 +608,11 @@ BEGIN_PROVIDER [ double precision, no_aab_contraction, (mo_num,mo_num,mo_num,mo_
enddo enddo
enddo enddo
enddo enddo
!$OMP END PARALLEL
call wall_time(wall1) call wall_time(wall1)
print*,' Wall time for no_aab_contraction', wall1-wall0 print*,' Wall time for no_aab_contraction', wall1-wall0
END_PROVIDER END_PROVIDER
! --- ! ---