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@ -312,12 +312,14 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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allocate (indices(N_det), &
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exc_degree(max(N_det_alpha_unique,N_det_beta_unique)))
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! Pre-compute excitation degrees wrt alpha determinants
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k=1
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do i=1,N_det_alpha_unique
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call get_excitation_degree_spin(psi_det_alpha_unique(1,i), &
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psi_det_generators(1,1,i_generator), exc_degree(i), N_int)
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enddo
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! Iterate on 0SD beta, and find alphas 0SDTQ such that exc_degree <= 4
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do j=1,N_det_beta_unique
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call get_excitation_degree_spin(psi_det_beta_unique(1,j), &
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psi_det_generators(1,2,i_generator), nt, N_int)
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@ -334,11 +336,14 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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enddo
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enddo
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! Pre-compute excitation degrees wrt beta determinants
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do i=1,N_det_beta_unique
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call get_excitation_degree_spin(psi_det_beta_unique(1,i), &
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psi_det_generators(1,2,i_generator), exc_degree(i), N_int)
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enddo
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! Iterate on 0S alpha, and find betas TQ such that exc_degree <= 4
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! Remove also contributions < 1.d-20)
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do j=1,N_det_alpha_unique
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call get_excitation_degree_spin(psi_det_alpha_unique(1,j), &
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psi_det_generators(1,1,i_generator), nt, N_int)
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