diff --git a/src/tc_scf/minimize_tc_angles.irp.f b/src/tc_scf/minimize_tc_angles.irp.f index 1363e62b..5d3ff7f0 100644 --- a/src/tc_scf/minimize_tc_angles.irp.f +++ b/src/tc_scf/minimize_tc_angles.irp.f @@ -8,6 +8,10 @@ program print_angles my_n_pt_a_grid = 50 touch my_n_pt_r_grid my_n_pt_a_grid ! call sort_by_tc_fock + + ! TODO + ! check if rotations of orbitals affect the TC energy + ! and refuse the step call minimize_tc_orb_angles end diff --git a/src/tc_scf/tc_scf.irp.f b/src/tc_scf/tc_scf.irp.f index 88ddd26c..2485ee8b 100644 --- a/src/tc_scf/tc_scf.irp.f +++ b/src/tc_scf/tc_scf.irp.f @@ -53,7 +53,7 @@ program tc_scf stop endif - call minimize_tc_orb_angles() + !call minimize_tc_orb_angles() endif