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Added seniority keyword in cipsi
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@ -821,6 +821,19 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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enddo
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endif
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if (seniority >= 0) then
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!TODO : Check if 1st determinant should be used for all states
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integer :: s
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s = 0
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do k=1,N_int
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s = s + popcnt(ieor(det(k,1),det(k,2)))
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enddo
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if (s > seniority) then
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e_pert(:) = 0.d0
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endif
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endif
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! ! Gram-Schmidt using input overlap matrix
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! do istate=1,N_states
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@ -900,6 +913,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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! w = dble(n) * w
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if(w <= buf%mini) then
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call add_to_selection_buffer(buf, det, w)
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end if
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@ -10,4 +10,8 @@ doc: Calculated |FCI| energy + |PT2|
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interface: ezfio
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size: (determinants.n_states)
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[seniority]
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type: integer
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doc: Using -1 selects all determinants
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interface: ezfio,ocaml,provider
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default: -1
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