diff --git a/src/casscf/densities.irp.f b/src/casscf/densities.irp.f index 30a914f1..3cfd7583 100644 --- a/src/casscf/densities.irp.f +++ b/src/casscf/densities.irp.f @@ -19,14 +19,15 @@ END_PROVIDER BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ] BEGIN_DOC - ! the second-order density matrix in the basis of the starting MOs - ! matrices are state averaged + ! The second-order density matrix in the basis of the starting MOs ONLY IN THE RANGE OF ACTIVE MOS + ! The values are state averaged ! - ! we use the spin-free generators of mono-excitations + ! We use the spin-free generators of mono-excitations ! E_pq destroys q and creates p ! D_pq = <0|E_pq|0> = D_qp ! P_pqrs = 1/2 <0|E_pq E_rs - delta_qr E_ps|0> ! + ! P0tuvx(p,q,r,s) = chemist notation : 1/2 <0|E_pq E_rs - delta_qr E_ps|0> END_DOC implicit none integer :: t,u,v,x diff --git a/src/two_body_rdm/README.rst b/src/two_body_rdm/README.rst index ea5839e8..978240c9 100644 --- a/src/two_body_rdm/README.rst +++ b/src/two_body_rdm/README.rst @@ -3,6 +3,6 @@ two_body_rdm ============ Contains the two rdms $\alpha\alpha$, $\beta\beta$ and $\alpha\beta$ stored as -maps, with pysicists notation, consistent with the two-electron integrals in the +arrays, with pysicists notation, consistent with the two-electron integrals in the MO basis.