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