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Anthony Scemama 2022-01-11 11:25:48 +01:00
parent cf3f510704
commit 5e7978304d
1 changed files with 3 additions and 4 deletions
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src/two_body_rdm/two_e_dm_mo.irp.f
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@ -1,9 +1,8 @@
BEGIN_PROVIDER [double precision, two_e_dm_mo, (mo_num,mo_num,mo_num,mo_num)] BEGIN_PROVIDER [double precision, two_e_dm_mo, (mo_num,mo_num,mo_num,mo_num)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! two_e_dm_bb_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of beta/beta electrons ! \sum_{\sigma \sigma'}
! ! <Psi| a^{\dagger}_{i \sigma} a^{\dagger}_{j \sigma'} a_{l \sigma'} a_{k \sigma} |Psi>
! <Psi| a^{\dagger}_{i \beta} a^{\dagger}_{j \beta} a_{l \beta} a_{k \beta} |Psi>
! !
! where the indices (i,j,k,l) belong to all MOs. ! where the indices (i,j,k,l) belong to all MOs.
! !
@ -12,7 +11,7 @@ BEGIN_PROVIDER [double precision, two_e_dm_mo, (mo_num,mo_num,mo_num,mo_num)]
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO are set to zero ! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO are set to zero
! The state-averaged two-electron energy : ! The state-averaged two-electron energy :
! !
! \sum_{i,j,k,l = 1, mo_num} two_e_dm_mo(i,j,k,l) * < ii jj | kk ll > ! \sum_{i,j,k,l = 1, mo_num} two_e_dm_mo(i,j,k,l) * < kk ll | ii jj >
END_DOC END_DOC
two_e_dm_mo = 0.d0 two_e_dm_mo = 0.d0
integer :: i,j,k,l,iorb,jorb,korb,lorb,istate integer :: i,j,k,l,iorb,jorb,korb,lorb,istate