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provider open shell
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@ -305,6 +305,7 @@ END_PROVIDER
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BEGIN_PROVIDER [integer, cc_list_occ_spin, (cc_nO_m,2)]
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&BEGIN_PROVIDER [integer, cc_list_vir_spin, (cc_nV_m,2)]
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&BEGIN_PROVIDER [logical, cc_ref_is_open_shell]
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implicit none
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@ -312,6 +313,16 @@ BEGIN_PROVIDER [integer, cc_list_occ_spin, (cc_nO_m,2)]
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! List of occupied and virtual spin orbitals without core and deleted ones
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END_DOC
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integer :: i
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call extract_list_orb_spin(psi_det(1,1,cc_ref),cc_nO_m,cc_nV_m,cc_list_occ_spin,cc_list_vir_spin)
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cc_ref_is_open_shell = .False.
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do i = 1, cc_nO_m
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if (cc_list_occ_spin(i,1) /= cc_list_occ_spin(i,2)) then
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cc_ref_is_open_shell = .True.
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endif
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enddo
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END_PROVIDER
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@ -317,6 +317,7 @@ END_PROVIDER
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#+BEGIN_SRC f90 :comments org :tangle occupancy.irp.f
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BEGIN_PROVIDER [integer, cc_list_occ_spin, (cc_nO_m,2)]
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&BEGIN_PROVIDER [integer, cc_list_vir_spin, (cc_nV_m,2)]
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&BEGIN_PROVIDER [logical, cc_ref_is_open_shell]
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implicit none
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@ -324,7 +325,17 @@ END_PROVIDER
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! List of occupied and virtual spin orbitals without core and deleted ones
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END_DOC
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integer :: i
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call extract_list_orb_spin(psi_det(1,1,cc_ref),cc_nO_m,cc_nV_m,cc_list_occ_spin,cc_list_vir_spin)
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cc_ref_is_open_shell = .False.
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do i = 1, cc_nO_m
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if (cc_list_occ_spin(i,1) /= cc_list_occ_spin(i,2)) then
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cc_ref_is_open_shell = .True.
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endif
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enddo
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END_PROVIDER
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#+end_src
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