mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-09 05:03:29 +01:00
Comment in 2rdm
This commit is contained in:
parent
1dc2350b32
commit
3ceea5e8b2
@ -5,18 +5,14 @@ BEGIN_PROVIDER [double precision, two_e_dm_mo, (mo_num,mo_num,mo_num,mo_num)]
|
||||
!
|
||||
! <Psi| a^{\dagger}_{i \beta} a^{\dagger}_{j \beta} a_{l \beta} a_{k \beta} |Psi>
|
||||
!
|
||||
! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active
|
||||
! where the indices (i,j,k,l) belong to all MOs.
|
||||
!
|
||||
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{elec} * (N_{elec} - 1)/2
|
||||
! The normalization (i.e. sum of diagonal elements) is set to $N_{elec} * (N_{elec} - 1)/2$
|
||||
!
|
||||
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
|
||||
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO are set to zero
|
||||
! The state-averaged two-electron energy :
|
||||
!
|
||||
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
|
||||
! The two-electron energy of each state can be computed as:
|
||||
!
|
||||
! \sum_{i,j,k,l = 1, n_core_inact_act_orb} two_e_dm_mo(i,j,k,l,istate) * < ii jj | kk ll >
|
||||
!
|
||||
! with ii = list_core_inact_act(i), jj = list_core_inact_act(j), kk = list_core_inact_act(k), ll = list_core_inact_act(l)
|
||||
! \sum_{i,j,k,l = 1, mo_num} two_e_dm_mo(i,j,k,l) * < ii jj | kk ll >
|
||||
END_DOC
|
||||
two_e_dm_mo = 0.d0
|
||||
integer :: i,j,k,l,iorb,jorb,korb,lorb,istate
|
||||
|
Loading…
Reference in New Issue
Block a user