diff --git a/src/casscf_cipsi/casscf.irp.f b/src/casscf_cipsi/casscf.irp.f index addca236..c0cd361d 100644 --- a/src/casscf_cipsi/casscf.irp.f +++ b/src/casscf_cipsi/casscf.irp.f @@ -99,8 +99,8 @@ subroutine run mo_coef = NewOrbs mo_occ = occnum - call save_mos if(.not.converged)then + call save_mos iteration += 1 if(norm_grad_vec2.gt.0.01d0)then N_det = N_states diff --git a/src/two_body_rdm/act_2_transition_rdm.irp.f b/src/two_body_rdm/act_2_transition_rdm.irp.f index 3d08b084..612213e2 100644 --- a/src/two_body_rdm/act_2_transition_rdm.irp.f +++ b/src/two_body_rdm/act_2_transition_rdm.irp.f @@ -1,9 +1,9 @@ BEGIN_PROVIDER [double precision, act_2_rdm_trans_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states,N_states)] implicit none BEGIN_DOC -! act_2_rdm_trans_spin_trace_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2rdm_trans +! act_2_rdm_trans_spin_trace_mo(i,j,k,l,istate,jstate) = STATE SPECIFIC physicist notation for 2rdm_trans ! -! \sum_{\sigma,\sigma'} +! \sum_{\sigma,\sigma'} ! ! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO AN ACTIVE SPACE DEFINED BY "list_act" !