diff --git a/src/mol_properties/multi_s_deriv_1.irp.f b/src/mol_properties/multi_s_deriv_1.irp.f index b30130b7..84bfecc9 100644 --- a/src/mol_properties/multi_s_deriv_1.irp.f +++ b/src/mol_properties/multi_s_deriv_1.irp.f @@ -27,16 +27,7 @@ do istate = 1, N_states do i = 1, mo_num - ! Diag part - multi_s_x_deriv_1(istate,jstate) -= one_e_tr_dm_mo(i,i,istate,jstate) * mo_deriv_1_x(i,i) - multi_s_y_deriv_1(istate,jstate) -= one_e_tr_dm_mo(i,i,istate,jstate) * mo_deriv_1_y(i,i) - multi_s_z_deriv_1(istate,jstate) -= one_e_tr_dm_mo(i,i,istate,jstate) * mo_deriv_1_z(i,i) - do j = 1, mo_num - if (i == j) then - cycle - endif - ! Extra diag part multi_s_x_deriv_1(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_deriv_1_x(j,i) multi_s_y_deriv_1(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_deriv_1_y(j,i) multi_s_z_deriv_1(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_deriv_1_z(j,i) diff --git a/src/mol_properties/properties.irp.f b/src/mol_properties/properties.irp.f index c781c723..7ea6f9c3 100644 --- a/src/mol_properties/properties.irp.f +++ b/src/mol_properties/properties.irp.f @@ -3,7 +3,7 @@ program mol_properties implicit none BEGIN_DOC - ! Run the propertie calculations + ! Calculation of the properties END_DOC read_wf = .True.