mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-31 08:13:43 +02:00
comments
This commit is contained in:
parent
57eabff675
commit
3c9728be99
@ -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
|
||||
|
@ -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.
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user