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F(3e) CS optim

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Abdallah Ammar 2023-08-31 17:45:12 +02:00
parent 5ca864b7b0
commit 024d9019bb
1 changed files with 92 additions and 164 deletions
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256
src/tc_scf/fock_3e_bi_ortho_uhf.irp.f
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@ -6,9 +6,9 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs, (mo_num, mo_num)]
implicit none implicit none
integer :: a, b, i, j, ipoint integer :: a, b, i, j, ipoint
double precision :: ti, tf double precision :: ti, tf
double precision :: loc_1, loc_2 double precision :: loc_1, loc_2, loc_3
double precision, allocatable :: tmpval_1(:), tmpvec_1(:,:) double precision, allocatable :: Okappa(:), Jkappa(:,:)
double precision, allocatable :: tmpval_omp(:), tmpvec_omp(:,:), tmpten_omp(:,:,:) double precision, allocatable :: tmp_omp_d1(:), tmp_omp_d2(:,:)
double precision, allocatable :: tmp_1(:,:), tmp_2(:,:,:,:) double precision, allocatable :: tmp_1(:,:), tmp_2(:,:,:,:)
double precision, allocatable :: tmp_3(:,:,:), tmp_4(:,:,:) double precision, allocatable :: tmp_3(:,:,:), tmp_4(:,:,:)
@ -19,96 +19,81 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs, (mo_num, mo_num)]
! --- ! ---
allocate(tmpvec_1(n_points_final_grid,3), tmpval_1(n_points_final_grid)) allocate(Jkappa(n_points_final_grid,3), Okappa(n_points_final_grid))
tmpvec_1 = 0.d0 Jkappa = 0.d0
tmpval_1 = 0.d0 Okappa = 0.d0
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, tmpval_omp, tmpvec_omp) & !$OMP PRIVATE (ipoint, i, tmp_omp_d1, tmp_omp_d2) &
!$OMP SHARED (n_points_final_grid, elec_beta_num, & !$OMP SHARED (n_points_final_grid, elec_beta_num, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, tmpval_1, tmpvec_1) !$OMP int2_grad1_u12_bimo_t, Okappa, Jkappa)
allocate(tmpvec_omp(n_points_final_grid,3), tmpval_omp(n_points_final_grid)) allocate(tmp_omp_d2(n_points_final_grid,3), tmp_omp_d1(n_points_final_grid))
tmpvec_omp = 0.d0 tmp_omp_d2 = 0.d0
tmpval_omp = 0.d0 tmp_omp_d1 = 0.d0
!$OMP DO !$OMP DO
do i = 1, elec_beta_num do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
tmpvec_omp(ipoint,1) += int2_grad1_u12_bimo_t(ipoint,1,i,i) tmp_omp_d2(ipoint,1) += int2_grad1_u12_bimo_t(ipoint,1,i,i)
tmpvec_omp(ipoint,2) += int2_grad1_u12_bimo_t(ipoint,2,i,i) tmp_omp_d2(ipoint,2) += int2_grad1_u12_bimo_t(ipoint,2,i,i)
tmpvec_omp(ipoint,3) += int2_grad1_u12_bimo_t(ipoint,3,i,i) tmp_omp_d2(ipoint,3) += int2_grad1_u12_bimo_t(ipoint,3,i,i)
tmpval_omp(ipoint) += mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i) tmp_omp_d1(ipoint) += mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
enddo enddo
enddo enddo
!$OMP END DO NOWAIT !$OMP END DO NOWAIT
!$OMP CRITICAL !$OMP CRITICAL
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
tmpvec_1(ipoint,1) += tmpvec_omp(ipoint,1) Jkappa(ipoint,1) += tmp_omp_d2(ipoint,1)
tmpvec_1(ipoint,2) += tmpvec_omp(ipoint,2) Jkappa(ipoint,2) += tmp_omp_d2(ipoint,2)
tmpvec_1(ipoint,3) += tmpvec_omp(ipoint,3) Jkappa(ipoint,3) += tmp_omp_d2(ipoint,3)
tmpval_1(ipoint) += tmpval_omp(ipoint) Okappa(ipoint) += tmp_omp_d1(ipoint)
enddo enddo
!$OMP END CRITICAL !$OMP END CRITICAL
deallocate(tmpvec_omp, tmpval_omp) deallocate(tmp_omp_d2, tmp_omp_d1)
!$OMP END PARALLEL !$OMP END PARALLEL
! --- ! ---
allocate(tmp_1(n_points_final_grid,5)) allocate(tmp_1(n_points_final_grid,4))
tmp_1 = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, loc_1) &
!$OMP SHARED (n_points_final_grid, tmpval_1, tmpvec_1, tmp_1)
!$OMP DO
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
loc_1 = -4.d0 * tmpval_1(ipoint) loc_1 = 2.d0 * Okappa(ipoint)
tmp_1(ipoint,1) = loc_1 * tmpvec_1(ipoint,1) tmp_1(ipoint,1) = loc_1 * Jkappa(ipoint,1)
tmp_1(ipoint,2) = loc_1 * tmpvec_1(ipoint,2) tmp_1(ipoint,2) = loc_1 * Jkappa(ipoint,2)
tmp_1(ipoint,3) = loc_1 * tmpvec_1(ipoint,3) tmp_1(ipoint,3) = loc_1 * Jkappa(ipoint,3)
tmp_1(ipoint,4) = -2.d0 * ( tmpvec_1(ipoint,1) * tmpvec_1(ipoint,1) & tmp_1(ipoint,4) = Okappa(ipoint)
+ tmpvec_1(ipoint,2) * tmpvec_1(ipoint,2) &
+ tmpvec_1(ipoint,3) * tmpvec_1(ipoint,3) )
tmp_1(ipoint,5) = tmpval_1(ipoint)
enddo enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, loc_1, tmpvec_omp) & !$OMP PRIVATE (ipoint, i, j, loc_1, tmp_omp_d2) &
!$OMP SHARED (n_points_final_grid, elec_beta_num, & !$OMP SHARED (n_points_final_grid, elec_beta_num, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, tmp_1) !$OMP int2_grad1_u12_bimo_t, tmp_1)
allocate(tmpvec_omp(n_points_final_grid,4)) allocate(tmp_omp_d2(n_points_final_grid,3))
tmpvec_omp = 0.d0 tmp_omp_d2 = 0.d0
!$OMP DO !$OMP DO COLLAPSE(2)
do i = 1, elec_beta_num do i = 1, elec_beta_num
do j = 1, elec_beta_num do j = 1, elec_beta_num
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
loc_1 = mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i) loc_1 = mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
tmpvec_omp(ipoint,1) += 2.d0 * loc_1 * int2_grad1_u12_bimo_t(ipoint,1,i,j) tmp_omp_d2(ipoint,1) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,1,i,j)
tmpvec_omp(ipoint,2) += 2.d0 * loc_1 * int2_grad1_u12_bimo_t(ipoint,2,i,j) tmp_omp_d2(ipoint,2) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,2,i,j)
tmpvec_omp(ipoint,3) += 2.d0 * loc_1 * int2_grad1_u12_bimo_t(ipoint,3,i,j) tmp_omp_d2(ipoint,3) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,3,i,j)
tmpvec_omp(ipoint,4) += ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) )
enddo enddo
enddo enddo
enddo enddo
@ -116,19 +101,18 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs, (mo_num, mo_num)]
!$OMP CRITICAL !$OMP CRITICAL
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
tmp_1(ipoint,1) += tmpvec_omp(ipoint,1) tmp_1(ipoint,1) += tmp_omp_d2(ipoint,1)
tmp_1(ipoint,2) += tmpvec_omp(ipoint,2) tmp_1(ipoint,2) += tmp_omp_d2(ipoint,2)
tmp_1(ipoint,3) += tmpvec_omp(ipoint,3) tmp_1(ipoint,3) += tmp_omp_d2(ipoint,3)
tmp_1(ipoint,4) += tmpvec_omp(ipoint,4)
enddo enddo
!$OMP END CRITICAL !$OMP END CRITICAL
deallocate(tmpvec_omp) deallocate(tmp_omp_d2)
!$OMP END PARALLEL !$OMP END PARALLEL
! --- ! ---
allocate(tmp_2(n_points_final_grid,5,mo_num,mo_num)) allocate(tmp_2(n_points_final_grid,4,mo_num,mo_num))
tmp_2 = 0.d0 tmp_2 = 0.d0
!$OMP PARALLEL & !$OMP PARALLEL &
@ -138,14 +122,13 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs, (mo_num, mo_num)]
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, & !$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp_2) !$OMP tmp_2)
!$OMP DO !$OMP DO COLLAPSE(2)
do a = 1, mo_num do a = 1, mo_num
do b = 1, mo_num do b = 1, mo_num
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
tmp_2(ipoint,1,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,b,a) tmp_2(ipoint,1,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,b,a)
tmp_2(ipoint,2,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,b,a) tmp_2(ipoint,2,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,b,a)
tmp_2(ipoint,3,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,b,a) tmp_2(ipoint,3,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,b,a)
tmp_2(ipoint,4,b,a) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,b) * mos_r_in_r_array_transp(ipoint,a)
enddo enddo
enddo enddo
enddo enddo
@ -154,75 +137,56 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs, (mo_num, mo_num)]
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, a, b, i, tmpten_omp) & !$OMP PRIVATE (ipoint, a, b, i) &
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, & !$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, &
!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, & !$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
!$OMP tmp_2) !$OMP tmp_2)
!$OMP DO COLLAPSE(2)
allocate(tmpten_omp(n_points_final_grid,mo_num,mo_num))
tmpten_omp = 0.d0
!$OMP DO
do a = 1, mo_num do a = 1, mo_num
do b = 1, mo_num do b = 1, mo_num
tmp_2(:,4,b,a) = 0.d0
do i = 1, elec_beta_num do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
tmpten_omp(ipoint,b,a) += 2.d0 * final_weight_at_r_vector(ipoint) * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,a) & tmp_2(ipoint,4,b,a) -= final_weight_at_r_vector(ipoint) * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,a) &
+ int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,a) & + int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,a) &
+ int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,a) ) + int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,a) )
enddo enddo
enddo enddo
enddo enddo
enddo enddo
!$OMP END DO NOWAIT !$OMP END DO
!$OMP CRITICAL
do a = 1, mo_num
do b = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp_2(ipoint,5,b,a) += tmpten_omp(ipoint,b,a)
enddo
enddo
enddo
!$OMP END CRITICAL
deallocate(tmpten_omp)
!$OMP END PARALLEL !$OMP END PARALLEL
! --- ! ---
call dgemv( 'T', 5*n_points_final_grid, mo_num*mo_num, 1.d0 & call dgemv( 'T', 4*n_points_final_grid, mo_num*mo_num, -2.d0 &
, tmp_2(1,1,1,1), size(tmp_2, 1) * size(tmp_2, 2) & , tmp_2(1,1,1,1), size(tmp_2, 1) * size(tmp_2, 2) &
, tmp_1(1,1), 1 & , tmp_1(1,1), 1 &
, 0.d0, fock_3e_uhf_mo_cs(1,1), 1) , 0.d0, fock_3e_uhf_mo_cs(1,1), 1)
deallocate(tmp_1, tmp_2) deallocate(tmp_1, tmp_2)
! --- ! ---
allocate(tmp_3(n_points_final_grid,7,mo_num), tmp_4(n_points_final_grid,7,mo_num)) allocate(tmp_3(n_points_final_grid,5,mo_num), tmp_4(n_points_final_grid,5,mo_num))
tmp_3 = 0.d0
tmp_4 = 0.d0
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, b, loc_1, loc_2) & !$OMP PRIVATE (ipoint, b, loc_1, loc_2) &
!$OMP SHARED (n_points_final_grid, mo_num, & !$OMP SHARED (n_points_final_grid, mo_num, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP final_weight_at_r_vector, tmp_3, tmp_4) !$OMP final_weight_at_r_vector, Jkappa, tmp_3, tmp_4)
!$OMP DO !$OMP DO
do b = 1, mo_num do b = 1, mo_num
tmp_3(:,:,b) = 0.d0
tmp_4(:,:,b) = 0.d0
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
tmp_3(ipoint,1,b) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,b)
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,b) tmp_4(ipoint,1,b) = -2.d0 * mos_r_in_r_array_transp(ipoint,b) * ( Jkappa(ipoint,1) * Jkappa(ipoint,1) &
loc_2 = mos_r_in_r_array_transp(ipoint,b) + Jkappa(ipoint,2) * Jkappa(ipoint,2) &
+ Jkappa(ipoint,3) * Jkappa(ipoint,3) )
tmp_3(ipoint,2,b) = loc_1 tmp_4(ipoint,5,b) = mos_r_in_r_array_transp(ipoint,b)
tmp_3(ipoint,7,b) = loc_1
tmp_4(ipoint,1,b) = loc_2
tmp_4(ipoint,6,b) = loc_2
enddo enddo
enddo enddo
!$OMP END DO !$OMP END DO
@ -230,15 +194,11 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs, (mo_num, mo_num)]
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, b, i, loc_1, loc_2, tmpten_omp) & !$OMP PRIVATE (ipoint, b, i, loc_1, loc_2) &
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, & !$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, &
!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, & !$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP tmpvec_1, tmp_3, tmp_4) !$OMP Jkappa, tmp_3, tmp_4)
allocate(tmpten_omp(n_points_final_grid,8,mo_num))
tmpten_omp = 0.d0
!$OMP DO !$OMP DO
do b = 1, mo_num do b = 1, mo_num
do i = 1, elec_beta_num do i = 1, elec_beta_num
@ -247,57 +207,32 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs, (mo_num, mo_num)]
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i)
loc_2 = mos_r_in_r_array_transp(ipoint,i) loc_2 = mos_r_in_r_array_transp(ipoint,i)
tmpten_omp(ipoint,1,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,1,b,i) tmp_3(ipoint,2,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,1,b,i)
tmpten_omp(ipoint,2,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,2,b,i) tmp_3(ipoint,3,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,2,b,i)
tmpten_omp(ipoint,3,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,3,b,i) tmp_3(ipoint,4,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,3,b,i)
tmpten_omp(ipoint,4,b) += 2.d0 * loc_1 * ( tmpvec_1(ipoint,1) * int2_grad1_u12_bimo_t(ipoint,1,b,i) & tmp_3(ipoint,5,b) += 2.d0 * loc_1 * ( Jkappa(ipoint,1) * int2_grad1_u12_bimo_t(ipoint,1,b,i) &
+ tmpvec_1(ipoint,2) * int2_grad1_u12_bimo_t(ipoint,2,b,i) & + Jkappa(ipoint,2) * int2_grad1_u12_bimo_t(ipoint,2,b,i) &
+ tmpvec_1(ipoint,3) * int2_grad1_u12_bimo_t(ipoint,3,b,i) ) + Jkappa(ipoint,3) * int2_grad1_u12_bimo_t(ipoint,3,b,i) )
tmpten_omp(ipoint,5,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,1,i,b) tmp_4(ipoint,2,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,1,i,b)
tmpten_omp(ipoint,6,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,2,i,b) tmp_4(ipoint,3,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,2,i,b)
tmpten_omp(ipoint,7,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,3,i,b) tmp_4(ipoint,4,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,3,i,b)
tmpten_omp(ipoint,8,b) += 2.d0 * loc_2 * ( tmpvec_1(ipoint,1) * int2_grad1_u12_bimo_t(ipoint,1,i,b) & tmp_4(ipoint,1,b) += 2.d0 * loc_2 * ( Jkappa(ipoint,1) * int2_grad1_u12_bimo_t(ipoint,1,i,b) &
+ tmpvec_1(ipoint,2) * int2_grad1_u12_bimo_t(ipoint,2,i,b) & + Jkappa(ipoint,2) * int2_grad1_u12_bimo_t(ipoint,2,i,b) &
+ tmpvec_1(ipoint,3) * int2_grad1_u12_bimo_t(ipoint,3,i,b) ) + Jkappa(ipoint,3) * int2_grad1_u12_bimo_t(ipoint,3,i,b) )
enddo enddo
enddo enddo
enddo enddo
!$OMP END DO NOWAIT !$OMP END DO
!$OMP CRITICAL
do b = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp_3(ipoint,3,b) += tmpten_omp(ipoint,1,b)
tmp_3(ipoint,4,b) += tmpten_omp(ipoint,2,b)
tmp_3(ipoint,5,b) += tmpten_omp(ipoint,3,b)
tmp_3(ipoint,6,b) += tmpten_omp(ipoint,4,b)
tmp_4(ipoint,3,b) += tmpten_omp(ipoint,5,b)
tmp_4(ipoint,4,b) += tmpten_omp(ipoint,6,b)
tmp_4(ipoint,5,b) += tmpten_omp(ipoint,7,b)
tmp_4(ipoint,7,b) += tmpten_omp(ipoint,8,b)
enddo
enddo
!$OMP END CRITICAL
deallocate(tmpten_omp)
!$OMP END PARALLEL !$OMP END PARALLEL
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, b, i, j, loc_1, loc_2, tmpten_omp) & !$OMP PRIVATE (ipoint, b, i, j, loc_1, loc_2, loc_3) &
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, & !$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, &
!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, & !$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP tmp_3, tmp_4) !$OMP tmp_3, tmp_4)
allocate(tmpten_omp(n_points_final_grid,2,mo_num))
tmpten_omp = 0.d0
!$OMP DO !$OMP DO
do b = 1, mo_num do b = 1, mo_num
do i = 1, elec_beta_num do i = 1, elec_beta_num
@ -305,42 +240,35 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs, (mo_num, mo_num)]
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,j) loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,j)
loc_2 = mos_r_in_r_array_transp(ipoint,i) loc_2 = mos_r_in_r_array_transp(ipoint,b)
loc_3 = mos_r_in_r_array_transp(ipoint,i)
tmpten_omp(ipoint,1,b) -= loc_1 * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,j) & tmp_3(ipoint,5,b) -= loc_1 * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,j) &
+ int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,j) & + int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,j) &
+ int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,j) ) + int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,j) )
tmpten_omp(ipoint,2,b) -= loc_2 * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,b) & tmp_4(ipoint,1,b) += ( loc_2 * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,b) & + int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,b) ) + int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) ) &
- loc_3 * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,b) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,b) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,b) ) )
enddo enddo
enddo enddo
enddo enddo
enddo enddo
!$OMP END DO NOWAIT !$OMP END DO
!$OMP CRITICAL
do b = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp_3(ipoint,1,b) += tmpten_omp(ipoint,1,b)
tmp_4(ipoint,2,b) += tmpten_omp(ipoint,2,b)
enddo
enddo
!$OMP END CRITICAL
deallocate(tmpten_omp)
!$OMP END PARALLEL !$OMP END PARALLEL
! --- ! ---
call dgemm( 'T', 'N', mo_num, mo_num, 7*n_points_final_grid, 1.d0 & call dgemm( 'T', 'N', mo_num, mo_num, 5*n_points_final_grid, 1.d0 &
, tmp_3(1,1,1), 7*n_points_final_grid & , tmp_3(1,1,1), 5*n_points_final_grid &
, tmp_4(1,1,1), 7*n_points_final_grid & , tmp_4(1,1,1), 5*n_points_final_grid &
, 1.d0, fock_3e_uhf_mo_cs(1,1), mo_num) , 1.d0, fock_3e_uhf_mo_cs(1,1), mo_num)
deallocate(tmp_3, tmp_4) deallocate(tmp_3, tmp_4)
deallocate(Jkappa, Okappa)
! --- ! ---