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 b3ef38c0..a83d2e1f 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 @@ -1,16 +1,14 @@ -BEGIN_PROVIDER [double precision, fock_a_tmp2_bi_ortho, (mo_num, mo_num)] + +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 - fock_a_tmp2_bi_ortho = 0.d0 + 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_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 + 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) + fock_a_tot_3e_bi_orth_new(a,i) += fock_a_tmp2_bi_ortho(a,i) enddo enddo END_PROVIDER @@ -66,21 +64,6 @@ BEGIN_PROVIDER [double precision, fock_cs_3e_bi_orth, (mo_num, mo_num)] END_PROVIDER - -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,contrib - fock_a_tot_3e_bi_orth_new = 0.d0 - do i = 1, mo_num - do a = 1, mo_num - 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) - fock_a_tot_3e_bi_orth_new(a,i) += fock_a_tmp2_bi_ortho(a,i) - enddo - enddo -END_PROVIDER - BEGIN_PROVIDER [double precision, fock_a_tmp1_bi_ortho, (mo_num, mo_num)] implicit none integer :: i,a,j,k @@ -109,6 +92,24 @@ BEGIN_PROVIDER [double precision, fock_a_tmp1_bi_ortho, (mo_num, mo_num)] 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 + enddo + enddo +END_PROVIDER + +