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Documentation
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BEGIN_PROVIDER [double precision, two_e_dm_mo, (mo_num,mo_num,mo_num,mo_num)]
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implicit none
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BEGIN_DOC
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! two_e_dm_bb_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of beta/beta electrons
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!
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! <Psi| a^{\dagger}_{i \beta} a^{\dagger}_{j \beta} a_{l \beta} a_{k \beta} |Psi>
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! \sum_{\sigma \sigma'}
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! <Psi| a^{\dagger}_{i \sigma} a^{\dagger}_{j \sigma'} a_{l \sigma'} a_{k \sigma} |Psi>
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!
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! where the indices (i,j,k,l) belong to all MOs.
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!
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@ -12,7 +11,7 @@ BEGIN_PROVIDER [double precision, two_e_dm_mo, (mo_num,mo_num,mo_num,mo_num)]
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! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO are set to zero
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! The state-averaged two-electron energy :
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!
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! \sum_{i,j,k,l = 1, mo_num} two_e_dm_mo(i,j,k,l) * < ii jj | kk ll >
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! \sum_{i,j,k,l = 1, mo_num} two_e_dm_mo(i,j,k,l) * < kk ll | ii jj >
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END_DOC
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two_e_dm_mo = 0.d0
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integer :: i,j,k,l,iorb,jorb,korb,lorb,istate
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