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Hierarchy CI
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@ -34,3 +34,9 @@ doc: Maximum number of excitation for beta determinants with respect to the Hart
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interface: ezfio,ocaml,provider
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default: -1
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[twice_hierarchy_max]
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type: integer
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doc: Twice the maximum hierarchy parameter (excitation degree plus half the seniority number). Using -1 selects all determinants
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interface: ezfio,ocaml,provider
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default: -1
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@ -713,6 +713,25 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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if (do_cycle) cycle
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endif
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if (twice_hierarchy_max >= 0) then
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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 ( mod(s,2)>0 ) stop 'For now, hierarchy CI is defined only for an even number of electrons'
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if (excitation_ref == 1) then
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call get_excitation_degree(HF_bitmask,det(1,1),degree,N_int)
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else if (excitation_ref == 2) then
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stop 'For now, hierarchy CI is defined only for a single reference determinant'
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! do k=1,N_dominant_dets_of_cfgs
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! call get_excitation_degree(dominant_dets_of_cfgs(1,1,k),det(1,1),degree,N_int)
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! enddo
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endif
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integer :: twice_hierarchy
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twice_hierarchy = degree + s/2
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if (twice_hierarchy_max > twice_hierarchy_max) cycle
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endif
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Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
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w = 0d0
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