mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-30 12:43:40 +02:00
460 lines
20 KiB
Fortran
460 lines
20 KiB
Fortran
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BEGIN_PROVIDER [ double precision, TC_HF_energy ]
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&BEGIN_PROVIDER [ double precision, TC_HF_one_e_energy]
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&BEGIN_PROVIDER [ double precision, TC_HF_two_e_energy]
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BEGIN_DOC
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! TC Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
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END_DOC
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implicit none
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integer :: i, j
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double precision :: t0, t1
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PROVIDE mo_l_coef mo_r_coef
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PROVIDE two_e_tc_integral_alpha two_e_tc_integral_beta
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TC_HF_energy = nuclear_repulsion
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TC_HF_one_e_energy = 0.d0
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TC_HF_two_e_energy = 0.d0
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do j = 1, ao_num
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do i = 1, ao_num
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TC_HF_two_e_energy += 0.5d0 * ( two_e_tc_integral_alpha(i,j) * TCSCF_density_matrix_ao_alpha(i,j) &
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+ two_e_tc_integral_beta (i,j) * TCSCF_density_matrix_ao_beta (i,j) )
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TC_HF_one_e_energy += ao_one_e_integrals_tc_tot(i,j) &
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* (TCSCF_density_matrix_ao_alpha(i,j) + TCSCF_density_matrix_ao_beta (i,j) )
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enddo
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enddo
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TC_HF_energy += TC_HF_one_e_energy + TC_HF_two_e_energy
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TC_HF_energy += diag_three_elem_hf
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, diag_three_elem_hf]
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BEGIN_DOC
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!
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! < Phi_left | L | Phi_right >
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!
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!
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! if three_body_h_tc == false and noL_standard == true ==> do a normal ordering
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!
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! todo
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! this should be equivalent to
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! three_body_h_tc == true and noL_standard == false
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!
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! if three_body_h_tc == false and noL_standard == false ==> this is equal to 0
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!
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END_DOC
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implicit none
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integer :: i, j, k, ipoint, mm
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double precision :: contrib, weight, four_third, one_third, two_third, exchange_int_231
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double precision :: integral_aaa, hthree, integral_aab, integral_abb, integral_bbb
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double precision, allocatable :: tmp(:)
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double precision, allocatable :: tmp_L(:,:), tmp_R(:,:)
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double precision, allocatable :: tmp_M(:,:), tmp_S(:), tmp_O(:), tmp_J(:,:)
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double precision, allocatable :: tmp_M_priv(:,:), tmp_S_priv(:), tmp_O_priv(:), tmp_J_priv(:,:)
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PROVIDE mo_l_coef mo_r_coef
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if(.not. three_body_h_tc) then
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if(noL_standard) then
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PROVIDE noL_0e
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diag_three_elem_hf = noL_0e
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else
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diag_three_elem_hf = 0.d0
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endif
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else
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PROVIDE int2_grad1_u12_bimo_t
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PROVIDE mos_l_in_r_array_transp
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PROVIDE mos_r_in_r_array_transp
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if(elec_alpha_num .eq. elec_beta_num) then
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allocate(tmp(elec_beta_num))
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allocate(tmp_L(n_points_final_grid,3), tmp_R(n_points_final_grid,3))
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!$OMP PARALLEL &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) &
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!$OMP SHARED(elec_beta_num, n_points_final_grid, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP int2_grad1_u12_bimo_t, tmp, final_weight_at_r_vector)
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!$OMP DO
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do j = 1, elec_beta_num
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tmp_L = 0.d0
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tmp_R = 0.d0
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do i = 1, elec_beta_num
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do ipoint = 1, n_points_final_grid
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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)
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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)
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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)
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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)
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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)
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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)
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enddo
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enddo
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tmp(j) = 0.d0
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do ipoint = 1, n_points_final_grid
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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))
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enddo
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enddo ! j
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!$OMP END DO
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!$OMP END PARALLEL
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diag_three_elem_hf = -2.d0 * sum(tmp)
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deallocate(tmp)
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deallocate(tmp_L, tmp_R)
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! ---
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allocate(tmp_O(n_points_final_grid), tmp_J(n_points_final_grid,3))
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tmp_O = 0.d0
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tmp_J = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(i, ipoint, tmp_O_priv, tmp_J_priv) &
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!$OMP SHARED(elec_beta_num, n_points_final_grid, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP int2_grad1_u12_bimo_t, tmp_O, tmp_J)
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allocate(tmp_O_priv(n_points_final_grid), tmp_J_priv(n_points_final_grid,3))
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tmp_O_priv = 0.d0
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tmp_J_priv = 0.d0
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!$OMP DO
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do i = 1, elec_beta_num
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do ipoint = 1, n_points_final_grid
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tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
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tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,i)
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tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,i)
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tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,i)
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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tmp_O = tmp_O + tmp_O_priv
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tmp_J = tmp_J + tmp_J_priv
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!$OMP END CRITICAL
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deallocate(tmp_O_priv, tmp_J_priv)
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!$OMP END PARALLEL
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allocate(tmp_M(n_points_final_grid,3), tmp_S(n_points_final_grid))
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tmp_M = 0.d0
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tmp_S = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(i, j, ipoint, tmp_M_priv, tmp_S_priv) &
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!$OMP SHARED(elec_beta_num, n_points_final_grid, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP int2_grad1_u12_bimo_t, tmp_M, tmp_S)
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allocate(tmp_M_priv(n_points_final_grid,3), tmp_S_priv(n_points_final_grid))
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tmp_M_priv = 0.d0
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tmp_S_priv = 0.d0
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!$OMP DO COLLAPSE(2)
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do i = 1, elec_beta_num
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do j = 1, elec_beta_num
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do ipoint = 1, n_points_final_grid
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tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
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tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
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tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
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tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
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+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
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+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
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enddo
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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tmp_M = tmp_M + tmp_M_priv
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tmp_S = tmp_S + tmp_S_priv
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!$OMP END CRITICAL
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deallocate(tmp_M_priv, tmp_S_priv)
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!$OMP END PARALLEL
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allocate(tmp(n_points_final_grid))
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do ipoint = 1, n_points_final_grid
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tmp_S(ipoint) = 2.d0 * (tmp_J(ipoint,1)*tmp_J(ipoint,1) + tmp_J(ipoint,2)*tmp_J(ipoint,2) + tmp_J(ipoint,3)*tmp_J(ipoint,3)) - tmp_S(ipoint)
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tmp(ipoint) = final_weight_at_r_vector(ipoint) * ( tmp_O(ipoint) * tmp_S(ipoint) &
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- 2.d0 * ( tmp_J(ipoint,1) * tmp_M(ipoint,1) &
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+ tmp_J(ipoint,2) * tmp_M(ipoint,2) &
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+ tmp_J(ipoint,3) * tmp_M(ipoint,3)))
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enddo
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diag_three_elem_hf = diag_three_elem_hf -2.d0 * (sum(tmp))
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deallocate(tmp)
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else ! elec_alpha_num .neq. elec_beta_num
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allocate(tmp(elec_alpha_num))
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allocate(tmp_L(n_points_final_grid,3), tmp_R(n_points_final_grid,3))
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!$OMP PARALLEL &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) &
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!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP int2_grad1_u12_bimo_t, tmp, final_weight_at_r_vector)
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!$OMP DO
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do j = 1, elec_beta_num
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tmp_L = 0.d0
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tmp_R = 0.d0
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do i = elec_beta_num+1, elec_alpha_num
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do ipoint = 1, n_points_final_grid
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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)
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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)
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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)
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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)
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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)
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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)
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enddo
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enddo
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tmp(j) = 0.d0
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do ipoint = 1, n_points_final_grid
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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))
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enddo
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do i = 1, elec_beta_num
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do ipoint = 1, n_points_final_grid
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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)
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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)
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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)
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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)
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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)
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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)
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enddo
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enddo
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do ipoint = 1, n_points_final_grid
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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))
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enddo
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enddo ! j
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!$OMP END DO
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!$OMP END PARALLEL
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! ---
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!$OMP PARALLEL &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) &
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!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP int2_grad1_u12_bimo_t, tmp, final_weight_at_r_vector)
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!$OMP DO
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do j = elec_beta_num+1, elec_alpha_num
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tmp_L = 0.d0
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tmp_R = 0.d0
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do i = 1, elec_alpha_num
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do ipoint = 1, n_points_final_grid
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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)
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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)
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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)
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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)
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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)
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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)
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enddo
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enddo
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tmp(j) = 0.d0
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do ipoint = 1, n_points_final_grid
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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))
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enddo
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enddo ! j
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!$OMP END DO
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!$OMP END PARALLEL
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diag_three_elem_hf = -2.d0 * sum(tmp)
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deallocate(tmp)
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deallocate(tmp_L, tmp_R)
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! ---
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allocate(tmp_O(n_points_final_grid), tmp_J(n_points_final_grid,3))
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tmp_O = 0.d0
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tmp_J = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(i, ipoint, tmp_O_priv, tmp_J_priv) &
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!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP int2_grad1_u12_bimo_t, tmp_O, tmp_J)
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allocate(tmp_O_priv(n_points_final_grid), tmp_J_priv(n_points_final_grid,3))
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tmp_O_priv = 0.d0
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tmp_J_priv = 0.d0
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!$OMP DO
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do i = 1, elec_beta_num
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do ipoint = 1, n_points_final_grid
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tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
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tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,i)
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tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,i)
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tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,i)
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$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 ! alpha/beta condition
|
|
|
|
endif ! three_body_h_tc
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|