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Modify exc degree in cipsi
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@ -16,6 +16,12 @@ doc: Maximum number of allowed open shells. Using -1 selects all determinants
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interface: ezfio,ocaml,provider
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default: -1
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[excitation_ref]
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type: integer
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doc: 1: Hartree-Fock determinant, 2:All determinants of the dominant configuration
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interface: ezfio,ocaml,provider
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default: 1
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[excitation_max]
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type: integer
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doc: Maximum number of excitation with respect to the Hartree-Fock determinant. Using -1 selects all determinants
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@ -676,34 +676,48 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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logical :: do_cycle
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if (excitation_max >= 0) then
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do_cycle = .True.
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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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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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do_cycle = do_cycle .and. (degree > excitation_max)
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enddo
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else if (excitation_ref == 2) then
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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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do_cycle = do_cycle .and. (degree > excitation_max)
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enddo
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endif
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if (do_cycle) cycle
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endif
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if (excitation_alpha_max >= 0) then
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do_cycle = .True.
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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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do_cycle = do_cycle .and. (degree > excitation_alpha_max)
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enddo
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if (excitation_ref == 1) then
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call get_excitation_degree_spin(HF_bitmask,det(1,1),degree,N_int)
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do_cycle = do_cycle .and. (degree > excitation_max)
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else if (excitation_ref == 2) then
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do k=1,N_dominant_dets_of_cfgs
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call get_excitation_degree_spin(dominant_dets_of_cfgs(1,1,k),det(1,1),degree,N_int)
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do_cycle = do_cycle .and. (degree > excitation_alpha_max)
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enddo
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endif
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if (do_cycle) cycle
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endif
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if (excitation_beta_max >= 0) then
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do_cycle = .True.
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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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do_cycle = do_cycle .and. (degree > excitation_beta_max)
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enddo
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if (excitation_ref == 1) then
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call get_excitation_degree_spin(HF_bitmask,det(1,2),degree,N_int)
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do_cycle = do_cycle .and. (degree > excitation_max)
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else if (excitation_ref == 2) then
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do k=1,N_dominant_dets_of_cfgs
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call get_excitation_degree(dominant_dets_of_cfgs(1,2,k),det(1,2),degree,N_int)
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do_cycle = do_cycle .and. (degree > excitation_beta_max)
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enddo
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endif
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if (do_cycle) 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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