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OPTIM E_3e for TCSCF

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This commit is contained in:
AbdAmmar 2023-09-18 12:03:29 +02:00
parent dbaee4c859
commit 4a335102a1
3 changed files with 878 additions and 38 deletions
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419
src/bi_ort_ints/no_dressing.irp.f
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@ -1,7 +1,7 @@
! ---
BEGIN_PROVIDER [double precision, noL_0e]
BEGIN_PROVIDER [double precision, noL_0e_v0]
implicit none
integer :: i, j, k
@ -10,7 +10,7 @@ BEGIN_PROVIDER [double precision, noL_0e]
double precision, allocatable :: tmp(:)
call wall_time(t0)
print*, " Providing noL_0e ..."
print*, " Providing noL_0e_v0 ..."
if(elec_alpha_num .eq. elec_beta_num) then
@ -40,7 +40,7 @@ BEGIN_PROVIDER [double precision, noL_0e]
!$OMP END DO
!$OMP END PARALLEL
noL_0e = -1.d0 * (sum(tmp)) / 6.d0
noL_0e_v0 = -1.d0 * (sum(tmp)) / 6.d0
deallocate(tmp)
@ -94,9 +94,8 @@ BEGIN_PROVIDER [double precision, noL_0e]
call give_integrals_3_body_bi_ort(i, j, k, j, k, i, I_ijk_jki)
call give_integrals_3_body_bi_ort(i, j, k, i, k, j, I_ijk_ikj)
call give_integrals_3_body_bi_ort(i, j, k, j, i, k, I_ijk_jik)
call give_integrals_3_body_bi_ort(i, j, k, k, j, i, I_ijk_kji)
tmp(i) = tmp(i) + 6.d0 * (2.d0 * I_ijk_ijk + I_ijk_jki - I_ijk_ikj - I_ijk_jik - I_ijk_kji)
tmp(i) = tmp(i) + 6.d0 * (2.d0 * I_ijk_ijk + I_ijk_jki - I_ijk_ikj - 2.d0 * I_ijk_jik)
enddo ! k
do k = elec_beta_num+1, elec_alpha_num
@ -104,26 +103,25 @@ BEGIN_PROVIDER [double precision, noL_0e]
call give_integrals_3_body_bi_ort(i, j, k, i, j, k, I_ijk_ijk)
call give_integrals_3_body_bi_ort(i, j, k, j, k, i, I_ijk_jki)
call give_integrals_3_body_bi_ort(i, j, k, i, k, j, I_ijk_ikj)
call give_integrals_3_body_bi_ort(i, j, k, j, i, k, I_ijk_jik)
call give_integrals_3_body_bi_ort(i, j, k, k, j, i, I_ijk_kji)
tmp(i) = tmp(i) + 3.d0 * (2.d0 * I_ijk_ijk + 2.d0 * I_ijk_jki - I_ijk_ikj - I_ijk_jik - 2.d0 * I_ijk_kji)
tmp(i) = tmp(i) + 6.d0 * (I_ijk_ijk + I_ijk_jki - I_ijk_ikj - I_ijk_kji)
enddo ! k
enddo ! j
enddo ! i
!$OMP END DO
!$OMP END PARALLEL
noL_0e = -1.d0 * (sum(tmp)) / 6.d0
noL_0e_v0 = -1.d0 * (sum(tmp)) / 6.d0
deallocate(tmp)
endif
call wall_time(t1)
print*, " Wall time for noL_0e (min) = ", (t1 - t0)/60.d0
print*, " Wall time for noL_0e_v0 (min) = ", (t1 - t0)/60.d0
print*, " noL_0e = ", noL_0e
print*, " noL_0e_v0 = ", noL_0e_v0
END_PROVIDER
@ -322,6 +320,403 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, noL_0e]
implicit none
integer :: i, j, k, ipoint
double precision :: t0, t1
double precision, allocatable :: tmp(:)
double precision, allocatable :: tmp_L(:,:), tmp_R(:,:)
double precision, allocatable :: tmp_M(:,:), tmp_S(:), tmp_O(:), tmp_J(:,:)
double precision, allocatable :: tmp_M_priv(:,:), tmp_S_priv(:), tmp_O_priv(:), tmp_J_priv(:,:)
call wall_time(t0)
print*, " Providing noL_0e ..."
if(elec_alpha_num .eq. elec_beta_num) then
allocate(tmp(elec_beta_num))
allocate(tmp_L(n_points_final_grid,3), tmp_R(n_points_final_grid,3))
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) &
!$OMP SHARED(elec_beta_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, tmp, final_weight_at_r_vector)
!$OMP DO
do j = 1, elec_beta_num
tmp_L = 0.d0
tmp_R = 0.d0
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_L(ipoint,1) = tmp_L(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_L(ipoint,2) = tmp_L(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_L(ipoint,3) = tmp_L(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_R(ipoint,1) = tmp_R(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_r_in_r_array_transp(ipoint,i)
tmp_R(ipoint,2) = tmp_R(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_r_in_r_array_transp(ipoint,i)
tmp_R(ipoint,3) = tmp_R(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_r_in_r_array_transp(ipoint,i)
enddo
enddo
tmp(j) = 0.d0
do ipoint = 1, n_points_final_grid
tmp(j) = tmp(j) + final_weight_at_r_vector(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3))
enddo
enddo ! j
!$OMP END DO
!$OMP END PARALLEL
noL_0e = -2.d0 * sum(tmp)
deallocate(tmp)
deallocate(tmp_L, tmp_R)
! ---
allocate(tmp_O(n_points_final_grid), tmp_J(n_points_final_grid,3))
tmp_O = 0.d0
tmp_J = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(i, ipoint, tmp_O_priv, tmp_J_priv) &
!$OMP SHARED(elec_beta_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, tmp_O, tmp_J)
allocate(tmp_O_priv(n_points_final_grid), tmp_J_priv(n_points_final_grid,3))
tmp_O_priv = 0.d0
tmp_J_priv = 0.d0
!$OMP DO
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,i)
tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,i)
tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,i)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
tmp_O = tmp_O + tmp_O_priv
tmp_J = tmp_J + tmp_J_priv
!$OMP END CRITICAL
deallocate(tmp_O_priv, tmp_J_priv)
!$OMP END PARALLEL
allocate(tmp_M(n_points_final_grid,3), tmp_S(n_points_final_grid))
tmp_M = 0.d0
tmp_S = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(i, j, ipoint, tmp_M_priv, tmp_S_priv) &
!$OMP SHARED(elec_beta_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, tmp_M, tmp_S)
allocate(tmp_M_priv(n_points_final_grid,3), tmp_S_priv(n_points_final_grid))
tmp_M_priv = 0.d0
tmp_S_priv = 0.d0
!$OMP DO COLLAPSE(2)
do i = 1, elec_beta_num
do j = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
tmp_M = tmp_M + tmp_M_priv
tmp_S = tmp_S + tmp_S_priv
!$OMP END CRITICAL
deallocate(tmp_M_priv, tmp_S_priv)
!$OMP END PARALLEL
allocate(tmp(n_points_final_grid))
do ipoint = 1, n_points_final_grid
tmp_S(ipoint) = 2.d0 * (tmp_J(ipoint,1)*tmp_J(ipoint,1) + tmp_J(ipoint,2)*tmp_J(ipoint,2) + tmp_J(ipoint,3)*tmp_J(ipoint,3)) - tmp_S(ipoint)
tmp(ipoint) = final_weight_at_r_vector(ipoint) * ( tmp_O(ipoint) * tmp_S(ipoint) &
- 2.d0 * ( tmp_J(ipoint,1) * tmp_M(ipoint,1) &
+ tmp_J(ipoint,2) * tmp_M(ipoint,2) &
+ tmp_J(ipoint,3) * tmp_M(ipoint,3)))
enddo
noL_0e = noL_0e -2.d0 * (sum(tmp))
deallocate(tmp)
else
allocate(tmp(elec_alpha_num))
allocate(tmp_L(n_points_final_grid,3), tmp_R(n_points_final_grid,3))
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) &
!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, tmp, final_weight_at_r_vector)
!$OMP DO
do j = 1, elec_beta_num
tmp_L = 0.d0
tmp_R = 0.d0
do i = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
tmp_L(ipoint,1) = tmp_L(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_L(ipoint,2) = tmp_L(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_L(ipoint,3) = tmp_L(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_R(ipoint,1) = tmp_R(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_r_in_r_array_transp(ipoint,i)
tmp_R(ipoint,2) = tmp_R(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_r_in_r_array_transp(ipoint,i)
tmp_R(ipoint,3) = tmp_R(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_r_in_r_array_transp(ipoint,i)
enddo
enddo
tmp(j) = 0.d0
do ipoint = 1, n_points_final_grid
tmp(j) = tmp(j) + final_weight_at_r_vector(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3))
enddo
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_L(ipoint,1) = tmp_L(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_L(ipoint,2) = tmp_L(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_L(ipoint,3) = tmp_L(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_R(ipoint,1) = tmp_R(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_r_in_r_array_transp(ipoint,i)
tmp_R(ipoint,2) = tmp_R(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_r_in_r_array_transp(ipoint,i)
tmp_R(ipoint,3) = tmp_R(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_r_in_r_array_transp(ipoint,i)
enddo
enddo
do ipoint = 1, n_points_final_grid
tmp(j) = tmp(j) + final_weight_at_r_vector(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3))
enddo
enddo ! j
!$OMP END DO
!$OMP END PARALLEL
! ---
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) &
!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, tmp, final_weight_at_r_vector)
!$OMP DO
do j = elec_beta_num+1, elec_alpha_num
tmp_L = 0.d0
tmp_R = 0.d0
do i = 1, elec_alpha_num
do ipoint = 1, n_points_final_grid
tmp_L(ipoint,1) = tmp_L(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_L(ipoint,2) = tmp_L(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_L(ipoint,3) = tmp_L(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_R(ipoint,1) = tmp_R(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_r_in_r_array_transp(ipoint,i)
tmp_R(ipoint,2) = tmp_R(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_r_in_r_array_transp(ipoint,i)
tmp_R(ipoint,3) = tmp_R(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_r_in_r_array_transp(ipoint,i)
enddo
enddo
tmp(j) = 0.d0
do ipoint = 1, n_points_final_grid
tmp(j) = tmp(j) + 0.5d0 * final_weight_at_r_vector(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3))
enddo
enddo ! j
!$OMP END DO
!$OMP END PARALLEL
noL_0e = -2.d0 * sum(tmp)
deallocate(tmp)
deallocate(tmp_L, tmp_R)
! ---
allocate(tmp_O(n_points_final_grid), tmp_J(n_points_final_grid,3))
tmp_O = 0.d0
tmp_J = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(i, ipoint, tmp_O_priv, tmp_J_priv) &
!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, tmp_O, tmp_J)
allocate(tmp_O_priv(n_points_final_grid), tmp_J_priv(n_points_final_grid,3))
tmp_O_priv = 0.d0
tmp_J_priv = 0.d0
!$OMP DO
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,i)
tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,i)
tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,i)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP DO
do i = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + 0.5d0 * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,i)
tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,i)
tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,i)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
tmp_O = tmp_O + tmp_O_priv
tmp_J = tmp_J + tmp_J_priv
!$OMP END CRITICAL
deallocate(tmp_O_priv, tmp_J_priv)
!$OMP END PARALLEL
! ---
allocate(tmp_M(n_points_final_grid,3), tmp_S(n_points_final_grid))
tmp_M = 0.d0
tmp_S = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(i, j, ipoint, tmp_M_priv, tmp_S_priv) &
!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, tmp_M, tmp_S)
allocate(tmp_M_priv(n_points_final_grid,3), tmp_S_priv(n_points_final_grid))
tmp_M_priv = 0.d0
tmp_S_priv = 0.d0
!$OMP DO COLLAPSE(2)
do i = 1, elec_beta_num
do j = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP DO COLLAPSE(2)
do i = elec_beta_num+1, elec_alpha_num
do j = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP DO COLLAPSE(2)
do i = elec_beta_num+1, elec_alpha_num
do j = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
+ 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
+ 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
tmp_M = tmp_M + tmp_M_priv
tmp_S = tmp_S + tmp_S_priv
!$OMP END CRITICAL
deallocate(tmp_M_priv, tmp_S_priv)
!$OMP END PARALLEL
allocate(tmp(n_points_final_grid))
do ipoint = 1, n_points_final_grid
tmp_S(ipoint) = 2.d0 * (tmp_J(ipoint,1)*tmp_J(ipoint,1) + tmp_J(ipoint,2)*tmp_J(ipoint,2) + tmp_J(ipoint,3)*tmp_J(ipoint,3)) - tmp_S(ipoint)
tmp(ipoint) = final_weight_at_r_vector(ipoint) * ( tmp_O(ipoint) * tmp_S(ipoint) &
- 2.d0 * ( tmp_J(ipoint,1) * tmp_M(ipoint,1) &
+ tmp_J(ipoint,2) * tmp_M(ipoint,2) &
+ tmp_J(ipoint,3) * tmp_M(ipoint,3)))
enddo
noL_0e = noL_0e -2.d0 * (sum(tmp))
deallocate(tmp)
endif
call wall_time(t1)
print*, " Wall time for noL_0e (min) = ", (t1 - t0)/60.d0
print*, " noL_0e = ", noL_0e
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, noL_1e, (mo_num, mo_num)]
implicit none
@ -1028,7 +1423,7 @@ BEGIN_PROVIDER [double precision, noL_2e, (mo_num, mo_num, mo_num, mo_num)]
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 4*n_points_final_grid, 0.5d0 &
, tmp1(1,1,1,1), 4*n_points_final_grid, tmp2(1,1,1,1), 4*n_points_final_grid &
, 1.d0, tmp(1,1,1,1), mo_num*mo_num)
, 0.d0, tmp(1,1,1,1), mo_num*mo_num)
deallocate(tmp1, tmp2)
@ -1178,7 +1573,7 @@ BEGIN_PROVIDER [double precision, noL_2e, (mo_num, mo_num, mo_num, mo_num)]
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 4*n_points_final_grid, 0.5d0 &
, tmp1(1,1,1,1), 4*n_points_final_grid, tmp2(1,1,1,1), 4*n_points_final_grid &
, 1.d0, tmp(1,1,1,1), mo_num*mo_num)
, 0.d0, tmp(1,1,1,1), mo_num*mo_num)
deallocate(tmp1, tmp2)

83
src/tc_bi_ortho/test_tc_bi_ortho.irp.f
View File

@ -37,9 +37,10 @@ program tc_bi_ortho
!call test_no()
!call test_no_v0()
!call test_no_0()
call test_no_1()
call test_no_2()
call test_noL_0e()
call test_noL_1e()
!call test_noL_2e_v0()
call test_noL_2e()
end
@ -319,7 +320,7 @@ subroutine test_no_v0()
print*, ' accu (%) = ', 100.d0*accu/norm
return
end subroutine test_no_0
end
! ---
@ -365,7 +366,7 @@ subroutine test_no()
print*, ' accu (%) = ', 100.d0*accu/norm
return
end subroutine test_no
end
! ---
@ -502,19 +503,28 @@ end
! ---
subroutine test_no_0()
subroutine test_noL_0e()
implicit none
double precision :: accu, norm
double precision :: accu, norm, thr
print*, ' testing no_0 ...'
thr = 1d-8
print*, ' testing noL_0e ...'
PROVIDE noL_0e_naive
PROVIDE noL_0e_v0
PROVIDE noL_0e
accu = dabs(noL_0e_naive - noL_0e)
norm = dabs(noL_0e_naive)
if(accu .gt. thr) then
print*, ' problem on noL_0e'
print*, noL_0e_naive, noL_0e
stop
endif
print*, ' accu (%) = ', 100.d0*accu/norm
return
@ -522,16 +532,17 @@ end
! ---
subroutine test_no_1()
subroutine test_noL_1e()
implicit none
integer :: i, j
double precision :: accu, contrib, new, ref, thr, norm
print*, ' testing no_1 ...'
print*, ' testing noL_1e ...'
PROVIDE noL_1e_naive
PROVIDE noL_1e
PROVIDE energy_1e_noL_HF
thr = 1d-8
@ -557,24 +568,68 @@ subroutine test_no_1()
print*, ' accu (%) = ', 100.d0*accu/norm
PROVIDE energy_1e_noL_HF
return
end
! ---
subroutine test_noL_2e_v0()
implicit none
integer :: i, j, k, l
double precision :: accu, contrib, new, ref, thr, norm
print*, ' testing noL_2e_v0 ...'
PROVIDE noL_2e_naive
PROVIDE noL_2e_v0
PROVIDE energy_2e_noL_HF
thr = 1d-8
accu = 0.d0
norm = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
new = noL_2e_v0 (l,k,j,i)
ref = noL_2e_naive(l,k,j,i)
contrib = dabs(new - ref)
if(contrib .gt. thr) then
print*, ' problem on noL_2e_v0'
print*, l, k, j, i
print*, ref, new, contrib
stop
endif
accu += contrib
norm += dabs(ref)
enddo
enddo
enddo
enddo
print*, ' accu (%) = ', 100.d0*accu/norm
return
end
! ---
subroutine test_no_2()
subroutine test_noL_2e()
implicit none
integer :: i, j, k, l
double precision :: accu, contrib, new, ref, thr, norm
print*, ' testing no_2 ...'
print*, ' testing noL_2e ...'
PROVIDE noL_2e_naive
PROVIDE noL_2e
!PROVIDE energy_2e_noL_HF
PROVIDE energy_2e_noL_HF
thr = 1d-8

414
src/tc_scf/fock_three_hermit.irp.f
View File

@ -78,13 +78,16 @@ end
! ---
! TODO DGEMM
BEGIN_PROVIDER [double precision, diag_three_elem_hf]
implicit none
integer :: i, j, k, ipoint, mm
double precision :: contrib, weight, four_third, one_third, two_third, exchange_int_231
double precision :: integral_aaa, hthree, integral_aab, integral_abb, integral_bbb
integer :: i, j, k, ipoint, mm
double precision :: contrib, weight, four_third, one_third, two_third, exchange_int_231
double precision :: integral_aaa, hthree, integral_aab, integral_abb, integral_bbb
double precision, allocatable :: tmp(:)
double precision, allocatable :: tmp_L(:,:), tmp_R(:,:)
double precision, allocatable :: tmp_M(:,:), tmp_S(:), tmp_O(:), tmp_J(:,:)
double precision, allocatable :: tmp_M_priv(:,:), tmp_S_priv(:), tmp_O_priv(:), tmp_J_priv(:,:)
PROVIDE mo_l_coef mo_r_coef
@ -131,14 +134,397 @@ BEGIN_PROVIDER [double precision, diag_three_elem_hf]
else
provide mo_l_coef mo_r_coef
call give_aaa_contrib(integral_aaa)
call give_aab_contrib(integral_aab)
call give_abb_contrib(integral_abb)
call give_bbb_contrib(integral_bbb)
diag_three_elem_hf = integral_aaa + integral_aab + integral_abb + integral_bbb
! print*,'integral_aaa + integral_aab + integral_abb + integral_bbb'
! print*,integral_aaa , integral_aab , integral_abb , integral_bbb
! ------------
! SLOW VERSION
! ------------
!call give_aaa_contrib(integral_aaa)
!call give_aab_contrib(integral_aab)
!call give_abb_contrib(integral_abb)
!call give_bbb_contrib(integral_bbb)
!diag_three_elem_hf = integral_aaa + integral_aab + integral_abb + integral_bbb
! ------------
! ------------
PROVIDE int2_grad1_u12_bimo_t
PROVIDE mos_l_in_r_array_transp
PROVIDE mos_r_in_r_array_transp
if(elec_alpha_num .eq. elec_beta_num) then
allocate(tmp(elec_beta_num))
allocate(tmp_L(n_points_final_grid,3), tmp_R(n_points_final_grid,3))
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) &
!$OMP SHARED(elec_beta_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, tmp, final_weight_at_r_vector)
!$OMP DO
do j = 1, elec_beta_num
tmp_L = 0.d0
tmp_R = 0.d0
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_L(ipoint,1) = tmp_L(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_L(ipoint,2) = tmp_L(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_L(ipoint,3) = tmp_L(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_R(ipoint,1) = tmp_R(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_r_in_r_array_transp(ipoint,i)
tmp_R(ipoint,2) = tmp_R(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_r_in_r_array_transp(ipoint,i)
tmp_R(ipoint,3) = tmp_R(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_r_in_r_array_transp(ipoint,i)
enddo
enddo
tmp(j) = 0.d0
do ipoint = 1, n_points_final_grid
tmp(j) = tmp(j) + final_weight_at_r_vector(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3))
enddo
enddo ! j
!$OMP END DO
!$OMP END PARALLEL
diag_three_elem_hf = -2.d0 * sum(tmp)
deallocate(tmp)
deallocate(tmp_L, tmp_R)
! ---
allocate(tmp_O(n_points_final_grid), tmp_J(n_points_final_grid,3))
tmp_O = 0.d0
tmp_J = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(i, ipoint, tmp_O_priv, tmp_J_priv) &
!$OMP SHARED(elec_beta_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, tmp_O, tmp_J)
allocate(tmp_O_priv(n_points_final_grid), tmp_J_priv(n_points_final_grid,3))
tmp_O_priv = 0.d0
tmp_J_priv = 0.d0
!$OMP DO
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,i)
tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,i)
tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,i)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
tmp_O = tmp_O + tmp_O_priv
tmp_J = tmp_J + tmp_J_priv
!$OMP END CRITICAL
deallocate(tmp_O_priv, tmp_J_priv)
!$OMP END PARALLEL
allocate(tmp_M(n_points_final_grid,3), tmp_S(n_points_final_grid))
tmp_M = 0.d0
tmp_S = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(i, j, ipoint, tmp_M_priv, tmp_S_priv) &
!$OMP SHARED(elec_beta_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, tmp_M, tmp_S)
allocate(tmp_M_priv(n_points_final_grid,3), tmp_S_priv(n_points_final_grid))
tmp_M_priv = 0.d0
tmp_S_priv = 0.d0
!$OMP DO COLLAPSE(2)
do i = 1, elec_beta_num
do j = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
tmp_M = tmp_M + tmp_M_priv
tmp_S = tmp_S + tmp_S_priv
!$OMP END CRITICAL
deallocate(tmp_M_priv, tmp_S_priv)
!$OMP END PARALLEL
allocate(tmp(n_points_final_grid))
do ipoint = 1, n_points_final_grid
tmp_S(ipoint) = 2.d0 * (tmp_J(ipoint,1)*tmp_J(ipoint,1) + tmp_J(ipoint,2)*tmp_J(ipoint,2) + tmp_J(ipoint,3)*tmp_J(ipoint,3)) - tmp_S(ipoint)
tmp(ipoint) = final_weight_at_r_vector(ipoint) * ( tmp_O(ipoint) * tmp_S(ipoint) &
- 2.d0 * ( tmp_J(ipoint,1) * tmp_M(ipoint,1) &
+ tmp_J(ipoint,2) * tmp_M(ipoint,2) &
+ tmp_J(ipoint,3) * tmp_M(ipoint,3)))
enddo
diag_three_elem_hf = diag_three_elem_hf -2.d0 * (sum(tmp))
deallocate(tmp)
else
allocate(tmp(elec_alpha_num))
allocate(tmp_L(n_points_final_grid,3), tmp_R(n_points_final_grid,3))
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) &
!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, tmp, final_weight_at_r_vector)
!$OMP DO
do j = 1, elec_beta_num
tmp_L = 0.d0
tmp_R = 0.d0
do i = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
tmp_L(ipoint,1) = tmp_L(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_L(ipoint,2) = tmp_L(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_L(ipoint,3) = tmp_L(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_R(ipoint,1) = tmp_R(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_r_in_r_array_transp(ipoint,i)
tmp_R(ipoint,2) = tmp_R(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_r_in_r_array_transp(ipoint,i)
tmp_R(ipoint,3) = tmp_R(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_r_in_r_array_transp(ipoint,i)
enddo
enddo
tmp(j) = 0.d0
do ipoint = 1, n_points_final_grid
tmp(j) = tmp(j) + final_weight_at_r_vector(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3))
enddo
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_L(ipoint,1) = tmp_L(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_L(ipoint,2) = tmp_L(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_L(ipoint,3) = tmp_L(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_R(ipoint,1) = tmp_R(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_r_in_r_array_transp(ipoint,i)
tmp_R(ipoint,2) = tmp_R(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_r_in_r_array_transp(ipoint,i)
tmp_R(ipoint,3) = tmp_R(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_r_in_r_array_transp(ipoint,i)
enddo
enddo
do ipoint = 1, n_points_final_grid
tmp(j) = tmp(j) + final_weight_at_r_vector(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3))
enddo
enddo ! j
!$OMP END DO
!$OMP END PARALLEL
! ---
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) &
!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, tmp, final_weight_at_r_vector)
!$OMP DO
do j = elec_beta_num+1, elec_alpha_num
tmp_L = 0.d0
tmp_R = 0.d0
do i = 1, elec_alpha_num
do ipoint = 1, n_points_final_grid
tmp_L(ipoint,1) = tmp_L(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_L(ipoint,2) = tmp_L(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_L(ipoint,3) = tmp_L(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_R(ipoint,1) = tmp_R(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_r_in_r_array_transp(ipoint,i)
tmp_R(ipoint,2) = tmp_R(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_r_in_r_array_transp(ipoint,i)
tmp_R(ipoint,3) = tmp_R(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_r_in_r_array_transp(ipoint,i)
enddo
enddo
tmp(j) = 0.d0
do ipoint = 1, n_points_final_grid
tmp(j) = tmp(j) + 0.5d0 * final_weight_at_r_vector(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3))
enddo
enddo ! j
!$OMP END DO
!$OMP END PARALLEL
diag_three_elem_hf = -2.d0 * sum(tmp)
deallocate(tmp)
deallocate(tmp_L, tmp_R)
! ---
allocate(tmp_O(n_points_final_grid), tmp_J(n_points_final_grid,3))
tmp_O = 0.d0
tmp_J = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(i, ipoint, tmp_O_priv, tmp_J_priv) &
!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, tmp_O, tmp_J)
allocate(tmp_O_priv(n_points_final_grid), tmp_J_priv(n_points_final_grid,3))
tmp_O_priv = 0.d0
tmp_J_priv = 0.d0
!$OMP DO
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,i)
tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,i)
tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,i)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP DO
do i = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + 0.5d0 * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,i)
tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,i)
tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,i)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
tmp_O = tmp_O + tmp_O_priv
tmp_J = tmp_J + tmp_J_priv
!$OMP END CRITICAL
deallocate(tmp_O_priv, tmp_J_priv)
!$OMP END PARALLEL
! ---
allocate(tmp_M(n_points_final_grid,3), tmp_S(n_points_final_grid))
tmp_M = 0.d0
tmp_S = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(i, j, ipoint, tmp_M_priv, tmp_S_priv) &
!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, tmp_M, tmp_S)
allocate(tmp_M_priv(n_points_final_grid,3), tmp_S_priv(n_points_final_grid))
tmp_M_priv = 0.d0
tmp_S_priv = 0.d0
!$OMP DO COLLAPSE(2)
do i = 1, elec_beta_num
do j = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP DO COLLAPSE(2)
do i = elec_beta_num+1, elec_alpha_num
do j = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP DO COLLAPSE(2)
do i = elec_beta_num+1, elec_alpha_num
do j = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
+ 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
+ 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
tmp_M = tmp_M + tmp_M_priv
tmp_S = tmp_S + tmp_S_priv
!$OMP END CRITICAL
deallocate(tmp_M_priv, tmp_S_priv)
!$OMP END PARALLEL
allocate(tmp(n_points_final_grid))
do ipoint = 1, n_points_final_grid
tmp_S(ipoint) = 2.d0 * (tmp_J(ipoint,1)*tmp_J(ipoint,1) + tmp_J(ipoint,2)*tmp_J(ipoint,2) + tmp_J(ipoint,3)*tmp_J(ipoint,3)) - tmp_S(ipoint)
tmp(ipoint) = final_weight_at_r_vector(ipoint) * ( tmp_O(ipoint) * tmp_S(ipoint) &
- 2.d0 * ( tmp_J(ipoint,1) * tmp_M(ipoint,1) &
+ tmp_J(ipoint,2) * tmp_M(ipoint,2) &
+ tmp_J(ipoint,3) * tmp_M(ipoint,3)))
enddo
diag_three_elem_hf = diag_three_elem_hf - 2.d0 * (sum(tmp))
deallocate(tmp)
endif
endif
@ -374,3 +760,7 @@ BEGIN_PROVIDER [ double precision, fock_3_w_kl_wla_phi_k, (n_points_final_grid,3
enddo
END_PROVIDER