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QuantumPackage/src/tc_scf/fock_3e_bi_ortho_os.irp.f

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CS & OS of alpha & beta
2023-09-02 16:47:24 +02:00
! ---
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_a_os, (mo_num, mo_num)]
&BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_b_os, (mo_num, mo_num)]
BEGIN_DOC
!
! Open Shell part of the Fock matrix from three-electron terms
!
! WARNING :: non hermitian if bi-ortho MOS used
!
END_DOC
implicit none
integer :: a, b, i, j, ipoint
double precision :: loc_1, loc_2, loc_3, loc_4
double precision :: ti, tf
double precision, allocatable :: Okappa(:), Jkappa(:,:), Obarkappa(:), Jbarkappa(:,:)
double precision, allocatable :: tmp_omp_d1(:), tmp_omp_d2(:,:)
double precision, allocatable :: tmp_1(:,:), tmp_2(:,:,:,:)
double precision, allocatable :: tmp_3(:,:,:), tmp_4(:,:,:)
PROVIDE mo_l_coef mo_r_coef
!print *, ' Providing fock_3e_uhf_mo_a_os and fock_3e_uhf_mo_b_os ...'
!call wall_time(ti)
! ---
allocate(Jkappa(n_points_final_grid,3), Okappa(n_points_final_grid))
allocate(Jbarkappa(n_points_final_grid,3), Obarkappa(n_points_final_grid))
Jkappa = 0.d0
Okappa = 0.d0
Jbarkappa = 0.d0
Obarkappa = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, tmp_omp_d1, tmp_omp_d2) &
!$OMP SHARED (n_points_final_grid, elec_beta_num, elec_alpha_num, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, Okappa, Jkappa, Obarkappa, Jbarkappa)
allocate(tmp_omp_d2(n_points_final_grid,3), tmp_omp_d1(n_points_final_grid))
tmp_omp_d2 = 0.d0
tmp_omp_d1 = 0.d0
!$OMP DO
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_omp_d2(ipoint,1) += int2_grad1_u12_bimo_t(ipoint,1,i,i)
tmp_omp_d2(ipoint,2) += int2_grad1_u12_bimo_t(ipoint,2,i,i)
tmp_omp_d2(ipoint,3) += int2_grad1_u12_bimo_t(ipoint,3,i,i)
tmp_omp_d1(ipoint) += mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do ipoint = 1, n_points_final_grid
Jkappa(ipoint,1) += tmp_omp_d2(ipoint,1)
Jkappa(ipoint,2) += tmp_omp_d2(ipoint,2)
Jkappa(ipoint,3) += tmp_omp_d2(ipoint,3)
Okappa(ipoint) += tmp_omp_d1(ipoint)
enddo
!$OMP END CRITICAL
tmp_omp_d2 = 0.d0
tmp_omp_d1 = 0.d0
!$OMP DO
do i = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
tmp_omp_d2(ipoint,1) += int2_grad1_u12_bimo_t(ipoint,1,i,i)
tmp_omp_d2(ipoint,2) += int2_grad1_u12_bimo_t(ipoint,2,i,i)
tmp_omp_d2(ipoint,3) += int2_grad1_u12_bimo_t(ipoint,3,i,i)
tmp_omp_d1(ipoint) += mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do ipoint = 1, n_points_final_grid
Jbarkappa(ipoint,1) += tmp_omp_d2(ipoint,1)
Jbarkappa(ipoint,2) += tmp_omp_d2(ipoint,2)
Jbarkappa(ipoint,3) += tmp_omp_d2(ipoint,3)
Obarkappa(ipoint) += tmp_omp_d1(ipoint)
enddo
!$OMP END CRITICAL
deallocate(tmp_omp_d2, tmp_omp_d1)
!$OMP END PARALLEL
! ---
allocate(tmp_1(n_points_final_grid,4))
do ipoint = 1, n_points_final_grid
loc_1 = -2.d0 * Okappa (ipoint)
loc_2 = -2.d0 * Obarkappa(ipoint)
loc_3 = Obarkappa(ipoint)
tmp_1(ipoint,1) = (loc_1 - loc_3) * Jbarkappa(ipoint,1) + loc_2 * Jkappa(ipoint,1)
tmp_1(ipoint,2) = (loc_1 - loc_3) * Jbarkappa(ipoint,2) + loc_2 * Jkappa(ipoint,2)
tmp_1(ipoint,3) = (loc_1 - loc_3) * Jbarkappa(ipoint,3) + loc_2 * Jkappa(ipoint,3)
tmp_1(ipoint,4) = Obarkappa(ipoint)
enddo
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, loc_1, loc_2, tmp_omp_d2) &
!$OMP SHARED (n_points_final_grid, elec_beta_num, elec_alpha_num, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, tmp_1)
allocate(tmp_omp_d2(n_points_final_grid,3))
tmp_omp_d2 = 0.d0
!$OMP DO COLLAPSE(2)
do i = 1, elec_beta_num
do j = elec_beta_num+1, elec_alpha_num
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_2 = mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_omp_d2(ipoint,1) += loc_1 * int2_grad1_u12_bimo_t(ipoint,1,i,j) + loc_2 * int2_grad1_u12_bimo_t(ipoint,1,j,i)
tmp_omp_d2(ipoint,2) += loc_1 * int2_grad1_u12_bimo_t(ipoint,2,i,j) + loc_2 * int2_grad1_u12_bimo_t(ipoint,2,j,i)
tmp_omp_d2(ipoint,3) += loc_1 * int2_grad1_u12_bimo_t(ipoint,3,i,j) + loc_2 * int2_grad1_u12_bimo_t(ipoint,3,j,i)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do ipoint = 1, n_points_final_grid
tmp_1(ipoint,1) += tmp_omp_d2(ipoint,1)
tmp_1(ipoint,2) += tmp_omp_d2(ipoint,2)
tmp_1(ipoint,3) += tmp_omp_d2(ipoint,3)
enddo
!$OMP END CRITICAL
tmp_omp_d2 = 0.d0
!$OMP DO COLLAPSE(2)
do i = elec_beta_num+1, elec_alpha_num
do j = elec_beta_num+1, elec_alpha_num
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)
tmp_omp_d2(ipoint,1) += loc_1 * int2_grad1_u12_bimo_t(ipoint,1,i,j)
tmp_omp_d2(ipoint,2) += loc_1 * int2_grad1_u12_bimo_t(ipoint,2,i,j)
tmp_omp_d2(ipoint,3) += loc_1 * int2_grad1_u12_bimo_t(ipoint,3,i,j)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do ipoint = 1, n_points_final_grid
tmp_1(ipoint,1) += tmp_omp_d2(ipoint,1)
tmp_1(ipoint,2) += tmp_omp_d2(ipoint,2)
tmp_1(ipoint,3) += tmp_omp_d2(ipoint,3)
enddo
!$OMP END CRITICAL
deallocate(tmp_omp_d2)
!$OMP END PARALLEL
! ---
allocate(tmp_2(n_points_final_grid,4,mo_num,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, a, b) &
!$OMP SHARED (n_points_final_grid, mo_num, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp_2)
!$OMP DO COLLAPSE(2)
do a = 1, mo_num
do b = 1, mo_num
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,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)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, a, b, i) &
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, elec_alpha_num, &
!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
!$OMP tmp_2)
!$OMP DO COLLAPSE(2)
do a = 1, mo_num
do b = 1, mo_num
tmp_2(:,4,b,a) = 0.d0
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_2(ipoint,4,b,a) += final_weight_at_r_vector(ipoint) * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,a) &
+ int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,a) &
+ int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,a) )
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
! ---
call dgemv( 'T', 4*n_points_final_grid, mo_num*mo_num, 1.d0 &
, tmp_2(1,1,1,1), size(tmp_2, 1) * size(tmp_2, 2) &
, tmp_1(1,1), 1 &
, 0.d0, fock_3e_uhf_mo_b_os(1,1), 1)
deallocate(tmp_1, tmp_2)
! ---
allocate(tmp_3(n_points_final_grid,2,mo_num), tmp_4(n_points_final_grid,2,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, b, loc_1, loc_2) &
!$OMP SHARED (n_points_final_grid, mo_num, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP final_weight_at_r_vector, Jkappa, Jbarkappa, tmp_3, tmp_4)
!$OMP DO
do b = 1, mo_num
tmp_3(:,:,b) = 0.d0
tmp_4(:,:,b) = 0.d0
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 = -2.0d0 * mos_r_in_r_array_transp(ipoint,b)
tmp_4(ipoint,1,b) = loc_1 * ( Jbarkappa(ipoint,1) * (Jkappa(ipoint,1) + 0.25d0 * Jbarkappa(ipoint,1)) &
+ Jbarkappa(ipoint,2) * (Jkappa(ipoint,2) + 0.25d0 * Jbarkappa(ipoint,2)) &
+ Jbarkappa(ipoint,3) * (Jkappa(ipoint,3) + 0.25d0 * Jbarkappa(ipoint,3)) )
tmp_4(ipoint,2,b) = mos_r_in_r_array_transp(ipoint,b)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, b, i, loc_1, loc_2, loc_3, loc_4) &
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, elec_alpha_num, &
!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP Jkappa, Jbarkappa, tmp_3, tmp_4)
!$OMP DO
do b = 1, mo_num
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
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)
tmp_3(ipoint,2,b) += loc_1 * ( Jbarkappa(ipoint,1) * int2_grad1_u12_bimo_t(ipoint,1,b,i) &
+ Jbarkappa(ipoint,2) * int2_grad1_u12_bimo_t(ipoint,2,b,i) &
+ Jbarkappa(ipoint,3) * int2_grad1_u12_bimo_t(ipoint,3,b,i) )
tmp_4(ipoint,1,b) += loc_2 * ( Jbarkappa(ipoint,1) * int2_grad1_u12_bimo_t(ipoint,1,i,b) &
+ Jbarkappa(ipoint,2) * int2_grad1_u12_bimo_t(ipoint,2,i,b) &
+ Jbarkappa(ipoint,3) * int2_grad1_u12_bimo_t(ipoint,3,i,b) )
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, b, i, j, loc_1, loc_2, loc_3) &
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, elec_alpha_num, &
!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP tmp_3, tmp_4)
!$OMP DO
do b = 1, mo_num
do i = 1, elec_beta_num
do j = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
loc_2 = mos_r_in_r_array_transp(ipoint,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,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) )
enddo
enddo
enddo
do i = elec_beta_num+1, elec_alpha_num
do j = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
loc_2 = 0.5d0 * mos_r_in_r_array_transp(ipoint,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,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) )
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
! ---
call dgemm( 'T', 'N', mo_num, mo_num, 2*n_points_final_grid, 1.d0 &
, tmp_3(1,1,1), 2*n_points_final_grid &
, tmp_4(1,1,1), 2*n_points_final_grid &
, 1.d0, fock_3e_uhf_mo_b_os(1,1), mo_num)
deallocate(tmp_3, tmp_4)
! ---
fock_3e_uhf_mo_a_os = fock_3e_uhf_mo_b_os
allocate(tmp_1(n_points_final_grid,1))
do ipoint = 1, n_points_final_grid
tmp_1(ipoint,1) = Obarkappa(ipoint) + 2.d0 * Okappa(ipoint)
enddo
allocate(tmp_2(n_points_final_grid,1,mo_num,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, a, b, i) &
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, elec_alpha_num, &
!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
!$OMP tmp_2)
!$OMP DO COLLAPSE(2)
do a = 1, mo_num
do b = 1, mo_num
tmp_2(:,1,b,a) = 0.d0
do i = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
tmp_2(ipoint,1,b,a) += final_weight_at_r_vector(ipoint) * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,a) &
+ int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,a) &
+ int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,a) )
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemv( 'T', n_points_final_grid, mo_num*mo_num, 1.d0 &
, tmp_2(1,1,1,1), size(tmp_2, 1) * size(tmp_2, 2) &
, tmp_1(1,1), 1 &
, 1.d0, fock_3e_uhf_mo_a_os(1,1), 1)
deallocate(tmp_1, tmp_2)
! ---
allocate(tmp_3(n_points_final_grid,8,mo_num), tmp_4(n_points_final_grid,8,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, b) &
!$OMP SHARED (n_points_final_grid, mo_num, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP final_weight_at_r_vector, Jkappa, Jbarkappa, tmp_3, tmp_4)
!$OMP DO
do b = 1, mo_num
tmp_3(:,:,b) = 0.d0
tmp_4(:,:,b) = 0.d0
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)
tmp_4(ipoint,8,b) = mos_r_in_r_array_transp(ipoint,b)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, b, i, loc_1, loc_2, loc_3, loc_4) &
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, elec_alpha_num, &
!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP Jkappa, Jbarkappa, tmp_3, tmp_4)
!$OMP DO
do b = 1, mo_num
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
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)
tmp_3(ipoint,2,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,1,b,i)
tmp_3(ipoint,3,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,2,b,i)
tmp_3(ipoint,4,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,3,b,i)
tmp_4(ipoint,5,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,1,i,b)
tmp_4(ipoint,6,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,2,i,b)
tmp_4(ipoint,7,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,3,i,b)
enddo
enddo
do i = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i)
loc_3 = 2.d0 * loc_1
loc_2 = mos_r_in_r_array_transp(ipoint,i)
loc_4 = 2.d0 * loc_2
tmp_3(ipoint,5,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,1,b,i)
tmp_3(ipoint,6,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,2,b,i)
tmp_3(ipoint,7,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,3,b,i)
tmp_3(ipoint,8,b) += loc_3 * ( (Jkappa(ipoint,1) + 0.5d0 * Jbarkappa(ipoint,1)) * int2_grad1_u12_bimo_t(ipoint,1,b,i) &
+ (Jkappa(ipoint,2) + 0.5d0 * Jbarkappa(ipoint,2)) * int2_grad1_u12_bimo_t(ipoint,2,b,i) &
+ (Jkappa(ipoint,3) + 0.5d0 * Jbarkappa(ipoint,3)) * int2_grad1_u12_bimo_t(ipoint,3,b,i) )
tmp_4(ipoint,1,b) += loc_4 * ( (Jkappa(ipoint,1) + 0.5d0 * Jbarkappa(ipoint,1)) * int2_grad1_u12_bimo_t(ipoint,1,i,b) &
+ (Jkappa(ipoint,2) + 0.5d0 * Jbarkappa(ipoint,2)) * int2_grad1_u12_bimo_t(ipoint,2,i,b) &
+ (Jkappa(ipoint,3) + 0.5d0 * Jbarkappa(ipoint,3)) * int2_grad1_u12_bimo_t(ipoint,3,i,b) )
tmp_4(ipoint,2,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,1,i,b)
tmp_4(ipoint,3,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,2,i,b)
tmp_4(ipoint,4,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,3,i,b)
tmp_4(ipoint,5,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,1,i,b)
tmp_4(ipoint,6,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,2,i,b)
tmp_4(ipoint,7,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,3,i,b)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, b, i, j, loc_1, loc_2, loc_3) &
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, elec_alpha_num, &
!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP tmp_3, tmp_4)
!$OMP DO
do b = 1, mo_num
do i = 1, elec_beta_num
do j = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
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,b)
loc_3 = mos_r_in_r_array_transp(ipoint,i)
tmp_3(ipoint,8,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,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,j) )
tmp_4(ipoint,1,b) -= 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) )
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i)
loc_3 = mos_r_in_r_array_transp(ipoint,j)
tmp_3(ipoint,8,b) -= loc_1 * ( int2_grad1_u12_bimo_t(ipoint,1,b,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,b,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,b,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) )
tmp_4(ipoint,1,b) -= loc_3 * ( int2_grad1_u12_bimo_t(ipoint,1,j,i) * int2_grad1_u12_bimo_t(ipoint,1,i,b) &
+ int2_grad1_u12_bimo_t(ipoint,2,j,i) * int2_grad1_u12_bimo_t(ipoint,2,i,b) &
+ int2_grad1_u12_bimo_t(ipoint,3,j,i) * int2_grad1_u12_bimo_t(ipoint,3,i,b) )
enddo
enddo
enddo
do i = elec_beta_num+1, elec_alpha_num
do j = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,j)
loc_2 = 0.5d0 * mos_r_in_r_array_transp(ipoint,b)
loc_3 = mos_r_in_r_array_transp(ipoint,i)
tmp_3(ipoint,8,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,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,j) )
tmp_4(ipoint,1,b) -= 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
!$OMP END DO
!$OMP END PARALLEL
! ---
call dgemm( 'T', 'N', mo_num, mo_num, 8*n_points_final_grid, 1.d0 &
, tmp_3(1,1,1), 8*n_points_final_grid &
, tmp_4(1,1,1), 8*n_points_final_grid &
, 1.d0, fock_3e_uhf_mo_a_os(1,1), mo_num)
deallocate(tmp_3, tmp_4)
deallocate(Jkappa, Okappa)
!call wall_time(tf)
!print *, ' Wall time for fock_3e_uhf_mo_a_os and fock_3e_uhf_mo_b_os =', tf - ti
END_PROVIDER
! ---
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