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mo_num -> n_core_inact_act_orb in RDMs
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This commit is contained in:
Anthony Scemama 2023-05-05 12:25:37 +02:00
parent e8782546c1
commit c96e7c754e
1 changed files with 4 additions and 4 deletions
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src/two_body_rdm/two_e_dm_mo.irp.f
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@ -16,13 +16,13 @@ BEGIN_PROVIDER [double precision, two_e_dm_mo, (mo_num,mo_num,mo_num,mo_num)]
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
do l=1,mo_num do l=1,n_core_inact_act_orb
lorb = list_core_inact_act(l) lorb = list_core_inact_act(l)
do k=1,mo_num do k=1,n_core_inact_act_orb
korb = list_core_inact_act(k) korb = list_core_inact_act(k)
do j=1,mo_num do j=1,n_core_inact_act_orb
jorb = list_core_inact_act(j) jorb = list_core_inact_act(j)
do i=1,mo_num do i=1,n_core_inact_act_orb
iorb = list_core_inact_act(i) iorb = list_core_inact_act(i)
two_e_dm_mo(iorb,jorb,korb,lorb) = state_av_full_occ_2_rdm_spin_trace_mo(i,j,k,l) two_e_dm_mo(iorb,jorb,korb,lorb) = state_av_full_occ_2_rdm_spin_trace_mo(i,j,k,l)
enddo enddo