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 fc4bbd6a..b8d4fc3f 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 @@ -71,19 +71,25 @@ BEGIN_PROVIDER [double precision, fock_a_tot_3e_bi_orth_new, (mo_num, mo_num)] 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 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 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 @@ -119,22 +125,28 @@ 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 = 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 - do k = 1, elec_beta_num + do k = 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 +! 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 @@ -144,12 +156,12 @@ 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 +! 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