diff --git a/src/tc_scf/fock_tc.irp.f b/src/tc_scf/fock_tc.irp.f index fcca29ac..282f9873 100644 --- a/src/tc_scf/fock_tc.irp.f +++ b/src/tc_scf/fock_tc.irp.f @@ -227,6 +227,7 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_tc_mo_beta, (mo_num,mo_num) ] call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_beta, size(Fock_matrix_tc_ao_beta, 1) & , Fock_matrix_tc_mo_beta, size(Fock_matrix_tc_mo_beta, 1) ) + if(three_body_h_tc) then PROVIDE fock_3e_uhf_mo_b Fock_matrix_tc_mo_beta += fock_3e_uhf_mo_b diff --git a/src/tc_scf/test_int.irp.f b/src/tc_scf/test_int.irp.f index f09da461..4aa67d04 100644 --- a/src/tc_scf/test_int.irp.f +++ b/src/tc_scf/test_int.irp.f @@ -1120,7 +1120,7 @@ subroutine test_fock_3e_uhf_mo_cs() PROVIDE fock_3e_uhf_mo_cs fock_3e_uhf_mo_cs_old - thr_ih = 1d-10 + thr_ih = 1d-8 norm = 0.d0 diff_tot = 0.d0 @@ -1135,7 +1135,7 @@ subroutine test_fock_3e_uhf_mo_cs() print *, ' problem in fock_3e_uhf_mo_cs on ', j, i print *, ' old value = ', I_old print *, ' new value = ', I_new - stop + !stop endif norm += dabs(I_old) @@ -1159,7 +1159,7 @@ subroutine test_fock_3e_uhf_mo_a() PROVIDE fock_3e_uhf_mo_a fock_3e_uhf_mo_a_old - thr_ih = 1d-10 + thr_ih = 1d-8 norm = 0.d0 diff_tot = 0.d0 @@ -1174,7 +1174,7 @@ subroutine test_fock_3e_uhf_mo_a() print *, ' problem in fock_3e_uhf_mo_a on ', j, i print *, ' old value = ', I_old print *, ' new value = ', I_new - stop + !stop endif norm += dabs(I_old) @@ -1198,7 +1198,7 @@ subroutine test_fock_3e_uhf_mo_b() PROVIDE fock_3e_uhf_mo_b fock_3e_uhf_mo_b_old - thr_ih = 1d-10 + thr_ih = 1d-8 norm = 0.d0 diff_tot = 0.d0 @@ -1213,7 +1213,7 @@ subroutine test_fock_3e_uhf_mo_b() print *, ' problem in fock_3e_uhf_mo_b on ', j, i print *, ' old value = ', I_old print *, ' new value = ', I_new - stop + !stop endif norm += dabs(I_old)