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Emmanuel Giner 2019-06-29 17:34:20 +02:00
parent 57eabff675
commit 3c9728be99
2 changed files with 5 additions and 4 deletions
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7
src/casscf/densities.irp.f
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@ -19,14 +19,15 @@ END_PROVIDER
BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ] BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
BEGIN_DOC BEGIN_DOC
! the second-order density matrix in the basis of the starting MOs ! The second-order density matrix in the basis of the starting MOs ONLY IN THE RANGE OF ACTIVE MOS
! matrices are state averaged ! 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 ! E_pq destroys q and creates p
! D_pq = <0|E_pq|0> = D_qp ! D_pq = <0|E_pq|0> = D_qp
! P_pqrs = 1/2 <0|E_pq E_rs - delta_qr E_ps|0> ! 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 END_DOC
implicit none implicit none
integer :: t,u,v,x integer :: t,u,v,x

2
src/two_body_rdm/README.rst
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@ -3,6 +3,6 @@ two_body_rdm
============ ============
Contains the two rdms $\alpha\alpha$, $\beta\beta$ and $\alpha\beta$ stored as 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. MO basis.