diff --git a/src/tc_scf/fock_three_bi_ortho_new_new.irp.f b/src/tc_scf/fock_three_bi_ortho_new_new.irp.f index b8d4fc3f..63c4cd93 100644 --- a/src/tc_scf/fock_three_bi_ortho_new_new.irp.f +++ b/src/tc_scf/fock_three_bi_ortho_new_new.irp.f @@ -47,49 +47,74 @@ end BEGIN_PROVIDER [double precision, fock_a_tot_3e_bi_orth_new, (mo_num, mo_num)] implicit none integer :: i,a,j,k - double precision :: contrib_sss, contrib_sos, contrib_soo + double precision :: contrib_sss, contrib_sos, contrib_soo,contrib fock_a_tot_3e_bi_orth_new = 0.d0 do i = 1, mo_num do a = 1, mo_num -! do j = 1, elec_beta_num -! do k = 1, elec_beta_num -! call contrib_3e_sss(a,i,j,k,contrib_sss) -! call contrib_3e_soo(a,i,j,k,contrib_soo) -! call contrib_3e_sos(a,i,j,k,contrib_sos) -! fock_a_tot_3e_bi_orth_new(a,i) += 0.5d0 * (contrib_sss + contrib_soo) + contrib_sos -! enddo -! enddo - fock_a_tot_3e_bi_orth_new(a,i) += fock_cs_3e_bi_orth(a,i) + fock_a_tot_3e_bi_orth_new(a,i) += fock_a_tmp1_bi_ortho(a,i) - do j = elec_beta_num + 1, elec_alpha_num - do k = 1, elec_beta_num - call contrib_3e_sss(a,i,j,k,contrib_sss) - call contrib_3e_sos(a,i,j,k,contrib_sos) - fock_a_tot_3e_bi_orth_new(a,i) += 0.5d0 * contrib_sss + contrib_sos - enddo - enddo - + contrib = 0.d0 do j = 1, elec_alpha_num do k = elec_beta_num+1, elec_alpha_num call contrib_3e_sss(a,i,j,k,contrib_sss) - fock_a_tot_3e_bi_orth_new(a,i) += 0.5d0 * contrib_sss + contrib += 0.5d0 * contrib_sss + enddo + enddo + if(dabs(contrib-fock_a_tmp2_bi_ortho(a,i)).gt.1.d-10)then + print*,'pb !!' + print*,contrib,fock_a_tmp2_bi_ortho(a,i) + stop + endif + fock_a_tot_3e_bi_orth_new(a,i) += contrib + + enddo + enddo +END_PROVIDER + +BEGIN_PROVIDER [double precision, fock_a_tmp1_bi_ortho, (mo_num, mo_num)] + implicit none + integer :: i,a,j,k + double precision :: contrib_sss, contrib_sos, contrib_soo, contrib + double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int + double precision :: new + fock_a_tmp1_bi_ortho = 0.d0 + do i = 1, mo_num + do a = 1, mo_num + + do j = elec_beta_num + 1, elec_alpha_num + do k = 1, elec_beta_num + call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j > + call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k > + call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i > + call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13 + call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23 + call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12 + fock_a_tmp1_bi_ortho(a,i) += 1.5d0 * (direct_int - exch_13_int) & + + 0.5d0 * (c_3_int + c_minus_3_int - exch_23_int - exch_12_int) + enddo + enddo + + enddo + enddo + fock_a_tmp1_bi_ortho = - fock_a_tmp1_bi_ortho +END_PROVIDER + +BEGIN_PROVIDER [double precision, fock_a_tmp2_bi_ortho, (mo_num, mo_num)] + implicit none + integer :: i,a,j,k + double precision :: contrib_sss + fock_a_tmp2_bi_ortho = 0.d0 + do i = 1, mo_num + do a = 1, mo_num + + do j = 1, elec_alpha_num + do k = elec_beta_num+1, elec_alpha_num + call contrib_3e_sss(a,i,j,k,contrib_sss) + fock_a_tmp2_bi_ortho(a,i) += 0.5d0 * contrib_sss enddo enddo -! do j = 1, elec_beta_num -! do k = elec_beta_num+1, elec_alpha_num -! call contrib_3e_sss(a,i,j,k,contrib_sss) -! fock_a_tot_3e_bi_orth_new(a,i) += 0.5d0 * contrib_sss -! enddo -! enddo -! -! do j = elec_beta_num+1, elec_alpha_num -! do k = elec_beta_num+1, elec_alpha_num -! call contrib_3e_sss(a,i,j,k,contrib_sss) -! fock_a_tot_3e_bi_orth_new(a,i) += 0.5d0 * contrib_sss -! enddo -! enddo enddo enddo @@ -98,22 +123,36 @@ END_PROVIDER BEGIN_PROVIDER [double precision, fock_cs_3e_bi_orth, (mo_num, mo_num)] implicit none integer :: i,a,j,k - double precision :: contrib_sss, contrib_sos, contrib_soo + double precision :: contrib_sss, contrib_sos, contrib_soo, contrib + double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int + double precision :: new fock_cs_3e_bi_orth = 0.d0 do i = 1, mo_num do a = 1, mo_num do j = 1, elec_beta_num do k = 1, elec_beta_num - call contrib_3e_sss(a,i,j,k,contrib_sss) - call contrib_3e_soo(a,i,j,k,contrib_soo) - call contrib_3e_sos(a,i,j,k,contrib_sos) - fock_cs_3e_bi_orth(a,i) += 0.5d0 * (contrib_sss + contrib_soo) + contrib_sos +! call contrib_3e_sss(a,i,j,k,contrib_sss) +! call contrib_3e_soo(a,i,j,k,contrib_soo) +! call contrib_3e_sos(a,i,j,k,contrib_sos) +! contrib = 0.5d0 * (contrib_sss + contrib_soo) + contrib_sos + + call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j > + call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k > + call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i > + ! negative terms :: exchange contrib + call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13 + call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23 + call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12 + new = 2.d0 * direct_int + 0.5d0 * (c_3_int + c_minus_3_int - exch_12_int) & + -1.5d0 * exch_13_int - exch_23_int + fock_cs_3e_bi_orth(a,i) += new enddo enddo enddo enddo + fock_cs_3e_bi_orth = - fock_cs_3e_bi_orth END_PROVIDER @@ -125,14 +164,6 @@ BEGIN_PROVIDER [double precision, fock_b_tot_3e_bi_orth_new, (mo_num, mo_num)] do i = 1, mo_num do a = 1, mo_num -! do j = 1, elec_beta_num -! do k = 1, elec_beta_num -! call contrib_3e_sss(a,i,j,k,contrib_sss) -! call contrib_3e_soo(a,i,j,k,contrib_soo) -! call contrib_3e_sos(a,i,j,k,contrib_sos) -! fock_b_tot_3e_bi_orth_new(a,i) += 0.5d0 * (contrib_sss + contrib_soo) + contrib_sos -! enddo -! enddo fock_b_tot_3e_bi_orth_new(a,i) += fock_cs_3e_bi_orth(a,i) do j = elec_beta_num + 1, elec_alpha_num @@ -141,12 +172,6 @@ BEGIN_PROVIDER [double precision, fock_b_tot_3e_bi_orth_new, (mo_num, mo_num)] fock_b_tot_3e_bi_orth_new(a,i) += 0.5d0 * contrib_soo enddo enddo -! do j = elec_beta_num + 1, elec_alpha_num -! do k = 1, elec_beta_num -! call contrib_3e_soo(a,i,j,k,contrib_soo) -! fock_b_tot_3e_bi_orth_new(a,i) += 0.5d0 * contrib_soo -! enddo -! enddo do j = 1, elec_beta_num do k = elec_beta_num+1, elec_alpha_num @@ -156,13 +181,6 @@ BEGIN_PROVIDER [double precision, fock_b_tot_3e_bi_orth_new, (mo_num, mo_num)] enddo enddo -! do j = elec_beta_num+1, elec_alpha_num -! do k = elec_beta_num+1, elec_alpha_num -! call contrib_3e_soo(a,i,j,k,contrib_soo) -! fock_b_tot_3e_bi_orth_new(a,i) += 0.5d0 * contrib_soo -! enddo -! enddo - enddo enddo