LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 12:03:30 +01:00
Code Releases Activity
65bef0b266
qp2/plugins/local/bi_ort_ints/no_dressing.irp.f
Abdallah Ammar bd8d45b99b FIXED BUG IN OPTIM J_BH
2024-05-02 17:18:45 +02:00

1608 lines
73 KiB
Fortran
Raw Blame History

! ---
BEGIN_PROVIDER [double precision, noL_0e_v0]
implicit none
integer :: i, j, k
double precision :: I_ijk_ijk, I_ijk_kij, I_ijk_jik, I_ijk_jki, I_ijk_ikj, I_ijk_kji
double precision :: t0, t1
double precision, allocatable :: tmp(:)
call wall_time(t0)
print*, " Providing noL_0e_v0 ..."
if(elec_alpha_num .eq. elec_beta_num) then
allocate(tmp(elec_beta_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, &
!$OMP I_ijk_ijk, I_ijk_kij, I_ijk_jik) &
!$OMP SHARED (elec_beta_num, tmp)
!$OMP DO
do i = 1, elec_beta_num
tmp(i) = 0.d0
do j = 1, elec_beta_num
do k = 1, elec_beta_num
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, k, i, j, I_ijk_kij)
call give_integrals_3_body_bi_ort(i, j, k, j, i, k, I_ijk_jik)
tmp(i) = tmp(i) + 4.d0 * (2.d0 * I_ijk_ijk + I_ijk_kij - 3.d0 * I_ijk_jik)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
noL_0e_v0 = -1.d0 * (sum(tmp)) / 6.d0
deallocate(tmp)
else
allocate(tmp(elec_alpha_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, &
!$OMP I_ijk_ijk, I_ijk_kij, I_ijk_jik, &
!$OMP I_ijk_jki, I_ijk_ikj, I_ijk_kji) &
!$OMP SHARED (elec_beta_num, elec_alpha_num, tmp)
!$OMP DO
do i = 1, elec_beta_num
tmp(i) = 0.d0
do j = 1, elec_beta_num
do k = 1, elec_beta_num
call give_integrals_3_body_bi_ort(i, j, k, i, j, k, I_ijk_ijk)
call give_integrals_3_body_bi_ort(i, j, k, k, i, j, I_ijk_kij)
call give_integrals_3_body_bi_ort(i, j, k, j, i, k, I_ijk_jik)
tmp(i) = tmp(i) + 4.d0 * (2.d0 * I_ijk_ijk + I_ijk_kij - 3.d0 * I_ijk_jik)
enddo
enddo
enddo
!$OMP END DO
!$OMP DO
do i = elec_beta_num+1, elec_alpha_num
tmp(i) = 0.d0
do j = elec_beta_num+1, elec_alpha_num
do k = elec_beta_num+1, elec_alpha_num
call give_integrals_3_body_bi_ort(i, j, k, i, j, k, I_ijk_ijk)
call give_integrals_3_body_bi_ort(i, j, k, k, i, j, I_ijk_kij)
call give_integrals_3_body_bi_ort(i, j, k, j, i, k, I_ijk_jik)
tmp(i) = tmp(i) + I_ijk_ijk + 2.d0 * I_ijk_kij - 3.d0 * I_ijk_jik
enddo ! k
enddo ! j
do j = 1, elec_beta_num
do k = 1, elec_beta_num
call give_integrals_3_body_bi_ort(i, j, k, i, j, k, I_ijk_ijk)
call give_integrals_3_body_bi_ort(i, j, k, j, k, i, I_ijk_jki)
call give_integrals_3_body_bi_ort(i, j, k, i, k, j, I_ijk_ikj)
call give_integrals_3_body_bi_ort(i, j, k, j, i, k, I_ijk_jik)
tmp(i) = tmp(i) + 6.d0 * (2.d0 * I_ijk_ijk + I_ijk_jki - I_ijk_ikj - 2.d0 * I_ijk_jik)
enddo ! k
do k = elec_beta_num+1, elec_alpha_num
call give_integrals_3_body_bi_ort(i, j, k, i, j, k, I_ijk_ijk)
call give_integrals_3_body_bi_ort(i, j, k, j, k, i, I_ijk_jki)
call give_integrals_3_body_bi_ort(i, j, k, i, k, j, I_ijk_ikj)
call give_integrals_3_body_bi_ort(i, j, k, k, j, i, I_ijk_kji)
tmp(i) = tmp(i) + 6.d0 * (I_ijk_ijk + I_ijk_jki - I_ijk_ikj - I_ijk_kji)
enddo ! k
enddo ! j
enddo ! i
!$OMP END DO
!$OMP END PARALLEL
noL_0e_v0 = -1.d0 * (sum(tmp)) / 6.d0
deallocate(tmp)
endif
call wall_time(t1)
print*, " Wall time for noL_0e_v0 (min) = ", (t1 - t0)/60.d0
print*, " noL_0e_v0 = ", noL_0e_v0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, noL_1e_v0, (mo_num, mo_num)]
implicit none
integer :: p, s, i, j
double precision :: I_pij_sij, I_pij_isj, I_pij_ijs, I_pij_sji, I_pij_jsi, I_pij_jis
double precision :: t0, t1
call wall_time(t0)
print*, " Providing noL_1e_v0 ..."
if(elec_alpha_num .eq. elec_beta_num) then
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (p, s, i, j, &
!$OMP I_pij_sij, I_pij_isj, I_pij_ijs, &
!$OMP I_pij_sji) &
!$OMP SHARED (mo_num, elec_beta_num, noL_1e_v0)
!$OMP DO COLLAPSE(2)
do s = 1, mo_num
do p = 1, mo_num
noL_1e_v0(p,s) = 0.d0
do i = 1, elec_beta_num
do j = 1, elec_beta_num
call give_integrals_3_body_bi_ort(p, i, j, s, i, j, I_pij_sij)
call give_integrals_3_body_bi_ort(p, i, j, i, s, j, I_pij_isj)
call give_integrals_3_body_bi_ort(p, i, j, i, j, s, I_pij_ijs)
call give_integrals_3_body_bi_ort(p, i, j, s, j, i, I_pij_sji)
noL_1e_v0(p,s) = noL_1e_v0(p,s) + (2.d0*I_pij_sij - 2.d0*I_pij_isj + I_pij_ijs - I_pij_sji)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
else
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (p, s, i, j, &
!$OMP I_pij_sij, I_pij_isj, I_pij_ijs, &
!$OMP I_pij_sji, I_pij_jsi, I_pij_jis) &
!$OMP SHARED (mo_num, elec_beta_num, elec_alpha_num, noL_1e_v0)
!$OMP DO COLLAPSE(2)
do s = 1, mo_num
do p = 1, mo_num
noL_1e_v0(p,s) = 0.d0
do i = 1, elec_beta_num
do j = 1, elec_beta_num
call give_integrals_3_body_bi_ort(p, i, j, s, i, j, I_pij_sij)
call give_integrals_3_body_bi_ort(p, i, j, i, s, j, I_pij_isj)
call give_integrals_3_body_bi_ort(p, i, j, i, j, s, I_pij_ijs)
call give_integrals_3_body_bi_ort(p, i, j, s, j, i, I_pij_sji)
noL_1e_v0(p,s) = noL_1e_v0(p,s) + (2.d0*I_pij_sij - 2.d0*I_pij_isj + I_pij_ijs - I_pij_sji)
enddo ! j
enddo ! i
do i = elec_beta_num+1, elec_alpha_num
do j = 1, elec_beta_num
call give_integrals_3_body_bi_ort(p, i, j, s, j, i, I_pij_sji)
call give_integrals_3_body_bi_ort(p, i, j, j, s, i, I_pij_jsi)
call give_integrals_3_body_bi_ort(p, i, j, j, i, s, I_pij_jis)
call give_integrals_3_body_bi_ort(p, i, j, s, i, j, I_pij_sij)
call give_integrals_3_body_bi_ort(p, i, j, i, s, j, I_pij_isj)
call give_integrals_3_body_bi_ort(p, i, j, i, j, s, I_pij_ijs)
noL_1e_v0(p,s) = noL_1e_v0(p,s) - 0.5d0 * (2.d0*I_pij_sji - I_pij_jsi + 2.d0*I_pij_jis - 4.d0*I_pij_sij + 2.d0*I_pij_isj - I_pij_ijs)
enddo ! j
do j = elec_beta_num+1, elec_alpha_num
call give_integrals_3_body_bi_ort(p, i, j, s, i, j, I_pij_sij)
call give_integrals_3_body_bi_ort(p, i, j, i, s, j, I_pij_isj)
call give_integrals_3_body_bi_ort(p, i, j, i, j, s, I_pij_ijs)
call give_integrals_3_body_bi_ort(p, i, j, s, j, i, I_pij_sji)
noL_1e_v0(p,s) = noL_1e_v0(p,s) + 0.5d0 * (I_pij_sij - I_pij_isj + I_pij_ijs - I_pij_sji)
enddo ! j
enddo ! i
enddo ! p
enddo ! s
!$OMP END DO
!$OMP END PARALLEL
endif
call wall_time(t1)
print*, " Wall time for noL_1e_v0 (min) = ", (t1 - t0)/60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, noL_2e_v0, (mo_num, mo_num, mo_num, mo_num)]
implicit none
integer :: p, q, s, t, i
double precision :: I_ipq_sit, I_ipq_tsi, I_ipq_ist
double precision :: t0, t1
call wall_time(t0)
print*, " Providing noL_2e_v0 ..."
if(elec_alpha_num .eq. elec_beta_num) then
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (p, q, s, t, i, &
!$OMP I_ipq_sit, I_ipq_tsi, I_ipq_ist) &
!$OMP SHARED (mo_num, elec_beta_num, noL_2e_v0)
!$OMP DO COLLAPSE(4)
do t = 1, mo_num
do s = 1, mo_num
do q = 1, mo_num
do p = 1, mo_num
noL_2e_v0(p,q,s,t) = 0.d0
do i = 1, elec_beta_num
call give_integrals_3_body_bi_ort(i, p, q, s, i, t, I_ipq_sit)
call give_integrals_3_body_bi_ort(i, p, q, t, s, i, I_ipq_tsi)
call give_integrals_3_body_bi_ort(i, p, q, i, s, t, I_ipq_ist)
noL_2e_v0(p,q,s,t) = noL_2e_v0(p,q,s,t) + 0.5d0 * (I_ipq_sit + I_ipq_tsi - 2.d0*I_ipq_ist)
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
else
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (p, q, s, t, i, &
!$OMP I_ipq_sit, I_ipq_tsi, I_ipq_ist) &
!$OMP SHARED (mo_num, elec_beta_num, elec_alpha_num, noL_2e_v0)
!$OMP DO COLLAPSE(4)
do t = 1, mo_num
do s = 1, mo_num
do q = 1, mo_num
do p = 1, mo_num
noL_2e_v0(p,q,s,t) = 0.d0
do i = 1, elec_beta_num
call give_integrals_3_body_bi_ort(i, p, q, s, i, t, I_ipq_sit)
call give_integrals_3_body_bi_ort(i, p, q, t, s, i, I_ipq_tsi)
call give_integrals_3_body_bi_ort(i, p, q, i, s, t, I_ipq_ist)
noL_2e_v0(p,q,s,t) = noL_2e_v0(p,q,s,t) + 0.5d0 * (I_ipq_sit + I_ipq_tsi - 2.d0*I_ipq_ist)
enddo ! i
do i = elec_beta_num+1, elec_alpha_num
call give_integrals_3_body_bi_ort(i, p, q, s, i, t, I_ipq_sit)
call give_integrals_3_body_bi_ort(i, p, q, t, s, i, I_ipq_tsi)
call give_integrals_3_body_bi_ort(i, p, q, i, s, t, I_ipq_ist)
noL_2e_v0(p,q,s,t) = noL_2e_v0(p,q,s,t) + 0.25d0 * (I_ipq_sit + I_ipq_tsi - 2.d0*I_ipq_ist)
enddo ! i
enddo ! p
enddo ! q
enddo ! s
enddo ! t
!$OMP END DO
!$OMP END PARALLEL
endif
call wall_time(t1)
print*, " Wall time for noL_2e_v0 (min) = ", (t1 - t0)/60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, noL_0e]
BEGIN_DOC
!
! < Phi_left | L | Phi_right >
!
END_DOC
implicit none
integer :: i, j, k, ipoint
double precision :: t0, t1
double precision, allocatable :: tmp(:)
double precision, allocatable :: tmp_L(:,:), tmp_R(:,:)
double precision, allocatable :: tmp_M(:,:), tmp_S(:), tmp_O(:), tmp_J(:,:)
double precision, allocatable :: tmp_M_priv(:,:), tmp_S_priv(:), tmp_O_priv(:), tmp_J_priv(:,:)
if(elec_alpha_num .eq. elec_beta_num) then
allocate(tmp(elec_beta_num))
allocate(tmp_L(n_points_final_grid,3), tmp_R(n_points_final_grid,3))
!$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
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, noL_1e, (mo_num, mo_num)]
implicit none
integer :: p, s, i, j, ipoint
double precision :: t0, t1
double precision, allocatable :: tmp1(:,:,:,:), tmp2(:,:), tmp3(:,:,:), tmp4(:,:,:)
double precision, allocatable :: tmp_L(:,:,:), tmp_R(:,:,:), tmp_M(:,:), tmp_S(:), tmp_O(:), tmp_J(:,:)
double precision, allocatable :: tmp_L0(:,:,:), tmp_R0(:,:,:)
double precision, allocatable :: tmp_M_priv(:,:), tmp_S_priv(:), tmp_O_priv(:), tmp_J_priv(:,:)
PROVIDE int2_grad1_u12_bimo_t
PROVIDE mos_l_in_r_array_transp mos_r_in_r_array_transp
call wall_time(t0)
print*, " Providing noL_1e ..."
if(elec_alpha_num .eq. elec_beta_num) then
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(tmp2(n_points_final_grid,4))
allocate(tmp1(n_points_final_grid,4,mo_num,mo_num))
do ipoint = 1, n_points_final_grid
tmp2(ipoint,1) = final_weight_at_r_vector(ipoint) * (2.d0 * tmp_O(ipoint) * tmp_J(ipoint,1) - tmp_M(ipoint,1))
tmp2(ipoint,2) = final_weight_at_r_vector(ipoint) * (2.d0 * tmp_O(ipoint) * tmp_J(ipoint,2) - tmp_M(ipoint,2))
tmp2(ipoint,3) = final_weight_at_r_vector(ipoint) * (2.d0 * tmp_O(ipoint) * tmp_J(ipoint,3) - tmp_M(ipoint,3))
tmp2(ipoint,4) = -final_weight_at_r_vector(ipoint) * tmp_O(ipoint)
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)
enddo
deallocate(tmp_O, tmp_M)
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(p, s, i, ipoint) &
!$OMP SHARED(mo_num, elec_beta_num, n_points_final_grid, &
!$OMP int2_grad1_u12_bimo_t, tmp1)
!$OMP DO COLLAPSE(2)
do s = 1, mo_num
do p = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,p,s) = int2_grad1_u12_bimo_t(ipoint,1,p,s)
tmp1(ipoint,2,p,s) = int2_grad1_u12_bimo_t(ipoint,2,p,s)
tmp1(ipoint,3,p,s) = int2_grad1_u12_bimo_t(ipoint,3,p,s)
enddo
tmp1(:,4,p,s) = 0.d0
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,4,p,s) = tmp1(ipoint,4,p,s) + int2_grad1_u12_bimo_t(ipoint,1,p,i) * int2_grad1_u12_bimo_t(ipoint,1,i,s) &
+ int2_grad1_u12_bimo_t(ipoint,2,p,i) * int2_grad1_u12_bimo_t(ipoint,2,i,s) &
+ int2_grad1_u12_bimo_t(ipoint,3,p,i) * int2_grad1_u12_bimo_t(ipoint,3,i,s)
enddo
enddo
enddo ! p
enddo ! s
!$OMP END DO
!$OMP END PARALLEL
call dgemv( 'T', 4*n_points_final_grid, mo_num*mo_num, 2.d0 &
, tmp1(1,1,1,1), size(tmp1, 1) * size(tmp1, 2) &
, tmp2(1,1), 1 &
, 0.d0, noL_1e(1,1), 1)
deallocate(tmp1, tmp2)
! ---
allocate(tmp_L(n_points_final_grid,3,mo_num))
allocate(tmp_R(n_points_final_grid,3,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(p, i, ipoint) &
!$OMP SHARED(elec_beta_num, 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, tmp_L, tmp_R)
!$OMP DO
do p = 1, mo_num
tmp_L(:,1:3,p) = 0.d0
tmp_R(:,1:3,p) = 0.d0
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_L(ipoint,1,p) = tmp_L(ipoint,1,p) + int2_grad1_u12_bimo_t(ipoint,1,p,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_L(ipoint,2,p) = tmp_L(ipoint,2,p) + int2_grad1_u12_bimo_t(ipoint,2,p,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_L(ipoint,3,p) = tmp_L(ipoint,3,p) + int2_grad1_u12_bimo_t(ipoint,3,p,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_R(ipoint,1,p) = tmp_R(ipoint,1,p) + int2_grad1_u12_bimo_t(ipoint,1,i,p) * mos_r_in_r_array_transp(ipoint,i)
tmp_R(ipoint,2,p) = tmp_R(ipoint,2,p) + int2_grad1_u12_bimo_t(ipoint,2,i,p) * mos_r_in_r_array_transp(ipoint,i)
tmp_R(ipoint,3,p) = tmp_R(ipoint,3,p) + int2_grad1_u12_bimo_t(ipoint,3,i,p) * mos_r_in_r_array_transp(ipoint,i)
enddo
enddo
enddo ! p
!$OMP END DO
!$OMP END PARALLEL
! ---
allocate(tmp3(n_points_final_grid,5,mo_num))
allocate(tmp4(n_points_final_grid,5,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(p, i, j, ipoint) &
!$OMP SHARED(elec_beta_num, n_points_final_grid, mo_num, &
!$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_L, tmp_R, tmp_J, tmp_S, tmp3, tmp4)
!$OMP DO
do p = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp3(ipoint,1,p) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,p)
tmp3(ipoint,2,p) = -2.d0 * (tmp_L(ipoint,1,p) * tmp_J(ipoint,1) + tmp_L(ipoint,2,p) * tmp_J(ipoint,2) + tmp_L(ipoint,3,p) * tmp_J(ipoint,3))
tmp3(ipoint,3,p) = final_weight_at_r_vector(ipoint) * tmp_L(ipoint,1,p)
tmp3(ipoint,4,p) = final_weight_at_r_vector(ipoint) * tmp_L(ipoint,2,p)
tmp3(ipoint,5,p) = final_weight_at_r_vector(ipoint) * tmp_L(ipoint,3,p)
tmp4(ipoint,1,p) = -2.d0 * (tmp_R(ipoint,1,p) * tmp_J(ipoint,1) + tmp_R(ipoint,2,p) * tmp_J(ipoint,2) + tmp_R(ipoint,3,p) * tmp_J(ipoint,3)) &
+ mos_r_in_r_array_transp(ipoint,p) * tmp_S(ipoint)
tmp4(ipoint,2,p) = final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,p)
tmp4(ipoint,3,p) = tmp_R(ipoint,1,p)
tmp4(ipoint,4,p) = tmp_R(ipoint,2,p)
tmp4(ipoint,5,p) = tmp_R(ipoint,3,p)
enddo
do i = 1, elec_beta_num
do j = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp3(ipoint,2,p) = tmp3(ipoint,2,p) + mos_l_in_r_array_transp(ipoint,j) * ( int2_grad1_u12_bimo_t(ipoint,1,p,i) * int2_grad1_u12_bimo_t(ipoint,1,i,j) &
+ int2_grad1_u12_bimo_t(ipoint,2,p,i) * int2_grad1_u12_bimo_t(ipoint,2,i,j) &
+ int2_grad1_u12_bimo_t(ipoint,3,p,i) * int2_grad1_u12_bimo_t(ipoint,3,i,j) )
tmp4(ipoint,1,p) = tmp4(ipoint,1,p) + mos_r_in_r_array_transp(ipoint,i) * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,p) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,p) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,p) )
enddo ! ipoint
enddo ! j
enddo ! i
enddo ! p
!$OMP END DO
!$OMP END PARALLEL
deallocate(tmp_L, tmp_R, tmp_J, tmp_S)
call dgemm( 'T', 'N', mo_num, mo_num, 5*n_points_final_grid, 1.d0 &
, tmp3(1,1,1), 5*n_points_final_grid, tmp4(1,1,1), 5*n_points_final_grid &
, 1.d0, noL_1e(1,1), mo_num)
deallocate(tmp3, tmp4)
! ---
else
allocate(tmp_O(n_points_final_grid), tmp_J(n_points_final_grid,3))
tmp_O = 0.d0
tmp_J = 0.d0
!$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)
!$OMP END PARALLEL
! ---
allocate(tmp2(n_points_final_grid,4))
allocate(tmp1(n_points_final_grid,4,mo_num,mo_num))
do ipoint = 1, n_points_final_grid
tmp2(ipoint,1) = final_weight_at_r_vector(ipoint) * (2.d0 * tmp_O(ipoint) * tmp_J(ipoint,1) - tmp_M(ipoint,1))
tmp2(ipoint,2) = final_weight_at_r_vector(ipoint) * (2.d0 * tmp_O(ipoint) * tmp_J(ipoint,2) - tmp_M(ipoint,2))
tmp2(ipoint,3) = final_weight_at_r_vector(ipoint) * (2.d0 * tmp_O(ipoint) * tmp_J(ipoint,3) - tmp_M(ipoint,3))
tmp2(ipoint,4) = -final_weight_at_r_vector(ipoint) * tmp_O(ipoint)
tmp_S(ipoint) = 2.d0 * (tmp_J(ipoint,1) * tmp_J(ipoint,1) + tmp_J(ipoint,2) * tmp_J(ipoint,2) + tmp_J(ipoint,3) * tmp_J(ipoint,3)) - tmp_S(ipoint)
enddo
deallocate(tmp_O, tmp_M)
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(p, s, i, ipoint) &
!$OMP SHARED(mo_num, elec_beta_num, n_points_final_grid, &
!$OMP elec_alpha_num, int2_grad1_u12_bimo_t, tmp1)
!$OMP DO COLLAPSE(2)
do s = 1, mo_num
do p = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,p,s) = int2_grad1_u12_bimo_t(ipoint,1,p,s)
tmp1(ipoint,2,p,s) = int2_grad1_u12_bimo_t(ipoint,2,p,s)
tmp1(ipoint,3,p,s) = int2_grad1_u12_bimo_t(ipoint,3,p,s)
enddo
tmp1(:,4,p,s) = 0.d0
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,4,p,s) = tmp1(ipoint,4,p,s) + int2_grad1_u12_bimo_t(ipoint,1,p,i) * int2_grad1_u12_bimo_t(ipoint,1,i,s) &
+ int2_grad1_u12_bimo_t(ipoint,2,p,i) * int2_grad1_u12_bimo_t(ipoint,2,i,s) &
+ int2_grad1_u12_bimo_t(ipoint,3,p,i) * int2_grad1_u12_bimo_t(ipoint,3,i,s)
enddo
enddo
do i = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,4,p,s) = tmp1(ipoint,4,p,s) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,p,i) * int2_grad1_u12_bimo_t(ipoint,1,i,s) &
+ 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,p,i) * int2_grad1_u12_bimo_t(ipoint,2,i,s) &
+ 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,p,i) * int2_grad1_u12_bimo_t(ipoint,3,i,s)
enddo
enddo
enddo ! p
enddo ! s
!$OMP END DO
!$OMP END PARALLEL
call dgemv( 'T', 4*n_points_final_grid, mo_num*mo_num, 2.d0 &
, tmp1(1,1,1,1), size(tmp1, 1) * size(tmp1, 2) &
, tmp2(1,1), 1 &
, 0.d0, noL_1e(1,1), 1)
deallocate(tmp1, tmp2)
! ---
allocate(tmp_L(n_points_final_grid,3,mo_num), tmp_L0(n_points_final_grid,3,mo_num))
allocate(tmp_R(n_points_final_grid,3,mo_num), tmp_R0(n_points_final_grid,3,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(p, i, ipoint) &
!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, mo_num, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, tmp_L0, tmp_R0, tmp_L, tmp_R)
!$OMP DO
do p = 1, mo_num
tmp_L0(:,1:3,p) = 0.d0
tmp_R0(:,1:3,p) = 0.d0
do i = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
tmp_L0(ipoint,1,p) = tmp_L0(ipoint,1,p) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,p,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_L0(ipoint,2,p) = tmp_L0(ipoint,2,p) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,p,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_L0(ipoint,3,p) = tmp_L0(ipoint,3,p) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,p,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_R0(ipoint,1,p) = tmp_R0(ipoint,1,p) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,p) * mos_r_in_r_array_transp(ipoint,i)
tmp_R0(ipoint,2,p) = tmp_R0(ipoint,2,p) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,p) * mos_r_in_r_array_transp(ipoint,i)
tmp_R0(ipoint,3,p) = tmp_R0(ipoint,3,p) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,p) * mos_r_in_r_array_transp(ipoint,i)
enddo
enddo
tmp_L(:,1:3,p) = tmp_L0(:,1:3,p)
tmp_R(:,1:3,p) = tmp_R0(:,1:3,p)
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_L(ipoint,1,p) = tmp_L(ipoint,1,p) + int2_grad1_u12_bimo_t(ipoint,1,p,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_L(ipoint,2,p) = tmp_L(ipoint,2,p) + int2_grad1_u12_bimo_t(ipoint,2,p,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_L(ipoint,3,p) = tmp_L(ipoint,3,p) + int2_grad1_u12_bimo_t(ipoint,3,p,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_R(ipoint,1,p) = tmp_R(ipoint,1,p) + int2_grad1_u12_bimo_t(ipoint,1,i,p) * mos_r_in_r_array_transp(ipoint,i)
tmp_R(ipoint,2,p) = tmp_R(ipoint,2,p) + int2_grad1_u12_bimo_t(ipoint,2,i,p) * mos_r_in_r_array_transp(ipoint,i)
tmp_R(ipoint,3,p) = tmp_R(ipoint,3,p) + int2_grad1_u12_bimo_t(ipoint,3,i,p) * mos_r_in_r_array_transp(ipoint,i)
enddo
enddo
enddo ! p
!$OMP END DO
!$OMP END PARALLEL
! ---
allocate(tmp3(n_points_final_grid,8,mo_num))
allocate(tmp4(n_points_final_grid,8,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(p, i, j, ipoint) &
!$OMP SHARED(elec_beta_num, elec_alpha_num, 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, &
!$OMP tmp_L, tmp_L0, tmp_R, tmp_R0, tmp_J, tmp_S, tmp3, tmp4)
!$OMP DO
do p = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp3(ipoint,1,p) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,p)
tmp3(ipoint,2,p) = -2.d0 * (tmp_L(ipoint,1,p) * tmp_J(ipoint,1) + tmp_L(ipoint,2,p) * tmp_J(ipoint,2) + tmp_L(ipoint,3,p) * tmp_J(ipoint,3))
tmp3(ipoint,3,p) = final_weight_at_r_vector(ipoint) * tmp_L(ipoint,1,p)
tmp3(ipoint,4,p) = final_weight_at_r_vector(ipoint) * tmp_L(ipoint,2,p)
tmp3(ipoint,5,p) = final_weight_at_r_vector(ipoint) * tmp_L(ipoint,3,p)
tmp3(ipoint,6,p) = final_weight_at_r_vector(ipoint) * tmp_L0(ipoint,1,p)
tmp3(ipoint,7,p) = final_weight_at_r_vector(ipoint) * tmp_L0(ipoint,2,p)
tmp3(ipoint,8,p) = final_weight_at_r_vector(ipoint) * tmp_L0(ipoint,3,p)
tmp4(ipoint,1,p) = -2.d0 * (tmp_R(ipoint,1,p) * tmp_J(ipoint,1) + tmp_R(ipoint,2,p) * tmp_J(ipoint,2) + tmp_R(ipoint,3,p) * tmp_J(ipoint,3)) &
+ mos_r_in_r_array_transp(ipoint,p) * tmp_S(ipoint)
tmp4(ipoint,2,p) = final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,p)
tmp4(ipoint,3,p) = tmp_R(ipoint,1,p)
tmp4(ipoint,4,p) = tmp_R(ipoint,2,p)
tmp4(ipoint,5,p) = tmp_R(ipoint,3,p)
tmp4(ipoint,6,p) = tmp_R0(ipoint,1,p)
tmp4(ipoint,7,p) = tmp_R0(ipoint,2,p)
tmp4(ipoint,8,p) = tmp_R0(ipoint,3,p)
enddo
do i = 1, elec_beta_num
do j = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp3(ipoint,2,p) = tmp3(ipoint,2,p) + mos_l_in_r_array_transp(ipoint,j) * ( int2_grad1_u12_bimo_t(ipoint,1,p,i) * int2_grad1_u12_bimo_t(ipoint,1,i,j) &
+ int2_grad1_u12_bimo_t(ipoint,2,p,i) * int2_grad1_u12_bimo_t(ipoint,2,i,j) &
+ int2_grad1_u12_bimo_t(ipoint,3,p,i) * int2_grad1_u12_bimo_t(ipoint,3,i,j) )
tmp4(ipoint,1,p) = tmp4(ipoint,1,p) + mos_r_in_r_array_transp(ipoint,i) * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,p) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,p) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,p) )
enddo ! ipoint
enddo ! j
enddo ! i
do i = elec_beta_num+1, elec_alpha_num
do j = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp3(ipoint,2,p) = tmp3(ipoint,2,p) + 0.5d0 * mos_l_in_r_array_transp(ipoint,j) * ( int2_grad1_u12_bimo_t(ipoint,1,p,i) * int2_grad1_u12_bimo_t(ipoint,1,i,j) &
+ int2_grad1_u12_bimo_t(ipoint,2,p,i) * int2_grad1_u12_bimo_t(ipoint,2,i,j) &
+ int2_grad1_u12_bimo_t(ipoint,3,p,i) * int2_grad1_u12_bimo_t(ipoint,3,i,j) )
tmp3(ipoint,2,p) = tmp3(ipoint,2,p) + 0.5d0 * mos_l_in_r_array_transp(ipoint,i) * ( int2_grad1_u12_bimo_t(ipoint,1,p,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,p,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,p,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) )
tmp4(ipoint,1,p) = tmp4(ipoint,1,p) + 0.5d0 * mos_r_in_r_array_transp(ipoint,i) * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,p) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,p) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,p) )
tmp4(ipoint,1,p) = tmp4(ipoint,1,p) + 0.5d0 * mos_r_in_r_array_transp(ipoint,j) * ( int2_grad1_u12_bimo_t(ipoint,1,j,i) * int2_grad1_u12_bimo_t(ipoint,1,i,p) &
+ int2_grad1_u12_bimo_t(ipoint,2,j,i) * int2_grad1_u12_bimo_t(ipoint,2,i,p) &
+ int2_grad1_u12_bimo_t(ipoint,3,j,i) * int2_grad1_u12_bimo_t(ipoint,3,i,p) )
enddo ! ipoint
enddo ! j
enddo ! i
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
tmp3(ipoint,2,p) = tmp3(ipoint,2,p) + 0.5d0 * mos_l_in_r_array_transp(ipoint,j) * ( int2_grad1_u12_bimo_t(ipoint,1,p,i) * int2_grad1_u12_bimo_t(ipoint,1,i,j) &
+ int2_grad1_u12_bimo_t(ipoint,2,p,i) * int2_grad1_u12_bimo_t(ipoint,2,i,j) &
+ int2_grad1_u12_bimo_t(ipoint,3,p,i) * int2_grad1_u12_bimo_t(ipoint,3,i,j) )
tmp4(ipoint,1,p) = tmp4(ipoint,1,p) + 0.5d0 * mos_r_in_r_array_transp(ipoint,i) * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,p) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,p) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,p) )
enddo ! ipoint
enddo ! j
enddo ! i
enddo ! p
!$OMP END DO
!$OMP END PARALLEL
deallocate(tmp_L0, tmp_L, tmp_R0, tmp_R, tmp_J, tmp_S)
call dgemm( 'T', 'N', mo_num, mo_num, 8*n_points_final_grid, 1.d0 &
, tmp3(1,1,1), 8*n_points_final_grid, tmp4(1,1,1), 8*n_points_final_grid &
, 1.d0, noL_1e(1,1), mo_num)
deallocate(tmp3, tmp4)
endif
call wall_time(t1)
print*, " Wall time for noL_1e (min) = ", (t1 - t0)/60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, noL_2e, (mo_num, mo_num, mo_num, mo_num)]
implicit none
integer :: p, q, s, t, i, ipoint
double precision :: t0, t1
double precision, allocatable :: tmp_O(:), tmp_J(:,:)
double precision, allocatable :: tmp_A(:,:,:), tmp_B(:,:,:)
double precision, allocatable :: tmp1(:,:,:,:), tmp2(:,:,:,:)
double precision, allocatable :: tmp(:,:,:,:)
PROVIDE int2_grad1_u12_bimo_t
PROVIDE mos_l_in_r_array_transp mos_r_in_r_array_transp
call wall_time(t0)
print*, " Providing noL_2e ..."
if(elec_alpha_num .eq. elec_beta_num) then
allocate(tmp_O(n_points_final_grid), tmp_J(n_points_final_grid,3))
allocate(tmp_A(n_points_final_grid,3,mo_num), tmp_B(n_points_final_grid,3,mo_num))
allocate(tmp1(n_points_final_grid,4,mo_num,mo_num), tmp2(n_points_final_grid,4,mo_num,mo_num))
allocate(tmp(mo_num,mo_num,mo_num,mo_num))
tmp_O = 0.d0
tmp_J = 0.d0
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_O(ipoint) = tmp_O(ipoint) + final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
tmp_J(ipoint,1) = tmp_J(ipoint,1) + final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,i)
tmp_J(ipoint,2) = tmp_J(ipoint,2) + final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,i)
tmp_J(ipoint,3) = tmp_J(ipoint,3) + final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,i)
enddo
enddo
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(p, i, ipoint) &
!$OMP SHARED(mo_num, elec_beta_num, n_points_final_grid, &
!$OMP final_weight_at_r_vector, mos_l_in_r_array_transp, &
!$OMP mos_r_in_r_array_transp, int2_grad1_u12_bimo_t, &
!$OMP tmp_A, tmp_B)
!$OMP DO
do p = 1, mo_num
tmp_A(:,:,p) = 0.d0
tmp_B(:,:,p) = 0.d0
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_A(ipoint,1,p) = tmp_A(ipoint,1,p) + final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,1,p,i)
tmp_A(ipoint,2,p) = tmp_A(ipoint,2,p) + final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,2,p,i)
tmp_A(ipoint,3,p) = tmp_A(ipoint,3,p) + final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,3,p,i)
tmp_B(ipoint,1,p) = tmp_B(ipoint,1,p) + final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,1,i,p)
tmp_B(ipoint,2,p) = tmp_B(ipoint,2,p) + final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,2,i,p)
tmp_B(ipoint,3,p) = tmp_B(ipoint,3,p) + final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,3,i,p)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(p, s, i, ipoint) &
!$OMP SHARED(mo_num, elec_beta_num, n_points_final_grid, &
!$OMP final_weight_at_r_vector, mos_l_in_r_array_transp, &
!$OMP mos_r_in_r_array_transp, int2_grad1_u12_bimo_t, &
!$OMP tmp_A, tmp_B, tmp_O, tmp_J, tmp1, tmp2)
!$OMP DO COLLAPSE(2)
do s = 1, mo_num
do p = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,p,s) = mos_r_in_r_array_transp(ipoint,s) * tmp_A(ipoint,1,p) &
+ mos_l_in_r_array_transp(ipoint,p) * tmp_B(ipoint,1,s) &
- tmp_O(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p,s) &
- 2.d0 * mos_l_in_r_array_transp(ipoint,p) * mos_r_in_r_array_transp(ipoint,s) * tmp_J(ipoint,1)
tmp1(ipoint,2,p,s) = mos_r_in_r_array_transp(ipoint,s) * tmp_A(ipoint,2,p) &
+ mos_l_in_r_array_transp(ipoint,p) * tmp_B(ipoint,2,s) &
- tmp_O(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p,s) &
- 2.d0 * mos_l_in_r_array_transp(ipoint,p) * mos_r_in_r_array_transp(ipoint,s) * tmp_J(ipoint,2)
tmp1(ipoint,3,p,s) = mos_r_in_r_array_transp(ipoint,s) * tmp_A(ipoint,3,p) &
+ mos_l_in_r_array_transp(ipoint,p) * tmp_B(ipoint,3,s) &
- tmp_O(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p,s) &
- 2.d0 * mos_l_in_r_array_transp(ipoint,p) * mos_r_in_r_array_transp(ipoint,s) * tmp_J(ipoint,3)
tmp2(ipoint,1,p,s) = int2_grad1_u12_bimo_t(ipoint,1,p,s)
tmp2(ipoint,2,p,s) = int2_grad1_u12_bimo_t(ipoint,2,p,s)
tmp2(ipoint,3,p,s) = int2_grad1_u12_bimo_t(ipoint,3,p,s)
tmp2(ipoint,4,p,s) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,p) * mos_r_in_r_array_transp(ipoint,s)
enddo ! ipoint
tmp1(:,4,p,s) = 0.d0
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,4,p,s) = tmp1(ipoint,4,p,s) + int2_grad1_u12_bimo_t(ipoint,1,p,i) * int2_grad1_u12_bimo_t(ipoint,1,i,s) &
+ int2_grad1_u12_bimo_t(ipoint,2,p,i) * int2_grad1_u12_bimo_t(ipoint,2,i,s) &
+ int2_grad1_u12_bimo_t(ipoint,3,p,i) * int2_grad1_u12_bimo_t(ipoint,3,i,s)
enddo ! ipoint
enddo ! i
enddo ! p
enddo ! s
!$OMP END DO
!$OMP END PARALLEL
deallocate(tmp_O, tmp_J, tmp_A, tmp_B)
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 &
, 0.d0, tmp(1,1,1,1), mo_num*mo_num)
deallocate(tmp1, tmp2)
call sum_a_at(tmp, mo_num*mo_num)
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(t, s, q, p) &
!$OMP SHARED(mo_num, tmp, noL_2e)
!$OMP DO COLLAPSE(3)
do t = 1, mo_num
do s = 1, mo_num
do q = 1, mo_num
do p = 1, mo_num
noL_2e(p,q,s,t) = tmp(p,s,q,t)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
deallocate(tmp)
else
allocate(tmp_O(n_points_final_grid), tmp_J(n_points_final_grid,3))
allocate(tmp_A(n_points_final_grid,3,mo_num), tmp_B(n_points_final_grid,3,mo_num))
allocate(tmp1(n_points_final_grid,4,mo_num,mo_num), tmp2(n_points_final_grid,4,mo_num,mo_num))
allocate(tmp(mo_num,mo_num,mo_num,mo_num))
tmp_O = 0.d0
tmp_J = 0.d0
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_O(ipoint) = tmp_O(ipoint) + final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
tmp_J(ipoint,1) = tmp_J(ipoint,1) + final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,i)
tmp_J(ipoint,2) = tmp_J(ipoint,2) + final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,i)
tmp_J(ipoint,3) = tmp_J(ipoint,3) + final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,i)
enddo
enddo
do i = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
tmp_O(ipoint) = tmp_O(ipoint) + 0.5d0 * final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
tmp_J(ipoint,1) = tmp_J(ipoint,1) + 0.5d0 * final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,i)
tmp_J(ipoint,2) = tmp_J(ipoint,2) + 0.5d0 * final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,i)
tmp_J(ipoint,3) = tmp_J(ipoint,3) + 0.5d0 * final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,i)
enddo
enddo
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(p, i, ipoint) &
!$OMP SHARED(mo_num, elec_alpha_num, elec_beta_num, n_points_final_grid, &
!$OMP final_weight_at_r_vector, mos_l_in_r_array_transp, &
!$OMP mos_r_in_r_array_transp, int2_grad1_u12_bimo_t, &
!$OMP tmp_A, tmp_B)
!$OMP DO
do p = 1, mo_num
tmp_A(:,:,p) = 0.d0
tmp_B(:,:,p) = 0.d0
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_A(ipoint,1,p) = tmp_A(ipoint,1,p) + final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,1,p,i)
tmp_A(ipoint,2,p) = tmp_A(ipoint,2,p) + final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,2,p,i)
tmp_A(ipoint,3,p) = tmp_A(ipoint,3,p) + final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,3,p,i)
tmp_B(ipoint,1,p) = tmp_B(ipoint,1,p) + final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,1,i,p)
tmp_B(ipoint,2,p) = tmp_B(ipoint,2,p) + final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,2,i,p)
tmp_B(ipoint,3,p) = tmp_B(ipoint,3,p) + final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,3,i,p)
enddo
enddo
do i = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
tmp_A(ipoint,1,p) = tmp_A(ipoint,1,p) + 0.5d0 * final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,1,p,i)
tmp_A(ipoint,2,p) = tmp_A(ipoint,2,p) + 0.5d0 * final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,2,p,i)
tmp_A(ipoint,3,p) = tmp_A(ipoint,3,p) + 0.5d0 * final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,3,p,i)
tmp_B(ipoint,1,p) = tmp_B(ipoint,1,p) + 0.5d0 * final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,1,i,p)
tmp_B(ipoint,2,p) = tmp_B(ipoint,2,p) + 0.5d0 * final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,2,i,p)
tmp_B(ipoint,3,p) = tmp_B(ipoint,3,p) + 0.5d0 * final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,3,i,p)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(p, s, i, ipoint) &
!$OMP SHARED(mo_num, elec_alpha_num, elec_beta_num, n_points_final_grid, &
!$OMP final_weight_at_r_vector, mos_l_in_r_array_transp, &
!$OMP mos_r_in_r_array_transp, int2_grad1_u12_bimo_t, &
!$OMP tmp_A, tmp_B, tmp_O, tmp_J, tmp1, tmp2)
!$OMP DO COLLAPSE(2)
do s = 1, mo_num
do p = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,p,s) = mos_r_in_r_array_transp(ipoint,s) * tmp_A(ipoint,1,p) &
+ mos_l_in_r_array_transp(ipoint,p) * tmp_B(ipoint,1,s) &
- tmp_O(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p,s) &
- 2.d0 * mos_l_in_r_array_transp(ipoint,p) * mos_r_in_r_array_transp(ipoint,s) * tmp_J(ipoint,1)
tmp1(ipoint,2,p,s) = mos_r_in_r_array_transp(ipoint,s) * tmp_A(ipoint,2,p) &
+ mos_l_in_r_array_transp(ipoint,p) * tmp_B(ipoint,2,s) &
- tmp_O(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p,s) &
- 2.d0 * mos_l_in_r_array_transp(ipoint,p) * mos_r_in_r_array_transp(ipoint,s) * tmp_J(ipoint,2)
tmp1(ipoint,3,p,s) = mos_r_in_r_array_transp(ipoint,s) * tmp_A(ipoint,3,p) &
+ mos_l_in_r_array_transp(ipoint,p) * tmp_B(ipoint,3,s) &
- tmp_O(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p,s) &
- 2.d0 * mos_l_in_r_array_transp(ipoint,p) * mos_r_in_r_array_transp(ipoint,s) * tmp_J(ipoint,3)
tmp2(ipoint,1,p,s) = int2_grad1_u12_bimo_t(ipoint,1,p,s)
tmp2(ipoint,2,p,s) = int2_grad1_u12_bimo_t(ipoint,2,p,s)
tmp2(ipoint,3,p,s) = int2_grad1_u12_bimo_t(ipoint,3,p,s)
tmp2(ipoint,4,p,s) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,p) * mos_r_in_r_array_transp(ipoint,s)
enddo ! ipoint
tmp1(:,4,p,s) = 0.d0
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,4,p,s) = tmp1(ipoint,4,p,s) + int2_grad1_u12_bimo_t(ipoint,1,p,i) * int2_grad1_u12_bimo_t(ipoint,1,i,s) &
+ int2_grad1_u12_bimo_t(ipoint,2,p,i) * int2_grad1_u12_bimo_t(ipoint,2,i,s) &
+ int2_grad1_u12_bimo_t(ipoint,3,p,i) * int2_grad1_u12_bimo_t(ipoint,3,i,s)
enddo ! ipoint
enddo ! i
do i = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,4,p,s) = tmp1(ipoint,4,p,s) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,p,i) * int2_grad1_u12_bimo_t(ipoint,1,i,s) &
+ 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,p,i) * int2_grad1_u12_bimo_t(ipoint,2,i,s) &
+ 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,p,i) * int2_grad1_u12_bimo_t(ipoint,3,i,s)
enddo ! ipoint
enddo ! i
enddo ! p
enddo ! s
!$OMP END DO
!$OMP END PARALLEL
deallocate(tmp_O, tmp_J, tmp_A, tmp_B)
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 4*n_points_final_grid, 0.5d0 &
, tmp1(1,1,1,1), 4*n_points_final_grid, tmp2(1,1,1,1), 4*n_points_final_grid &
, 0.d0, tmp(1,1,1,1), mo_num*mo_num)
deallocate(tmp1, tmp2)
call sum_a_at(tmp, mo_num*mo_num)
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(t, s, q, p) &
!$OMP SHARED(mo_num, tmp, noL_2e)
!$OMP DO COLLAPSE(3)
do t = 1, mo_num
do s = 1, mo_num
do q = 1, mo_num
do p = 1, mo_num
noL_2e(p,q,s,t) = tmp(p,s,q,t)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
deallocate(tmp)
endif
call wall_time(t1)
print*, " Wall time for noL_2e (min) = ", (t1 - t0)/60.d0
END_PROVIDER
! ---
View Git Blame Copy Permalink