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Memo
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@ -623,6 +623,9 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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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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Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
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min_e_pert = 0d0
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min_e_pert = 0d0
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! double precision :: hij
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! call i_h_j(psi_det_generators(1,1,i_generator), det, N_int, hij)
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do istate=1,N_states
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do istate=1,N_states
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delta_E = E0(istate) - Hii
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delta_E = E0(istate) - Hii
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val = mat(istate, p1, p2) + mat(istate, p1, p2)
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val = mat(istate, p1, p2) + mat(istate, p1, p2)
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@ -633,7 +636,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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e_pert = 0.5d0 * (tmp - delta_E)
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e_pert = 0.5d0 * (tmp - delta_E)
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pt2(istate) = pt2(istate) + e_pert
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pt2(istate) = pt2(istate) + e_pert
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min_e_pert = min(e_pert,min_e_pert)
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min_e_pert = min(e_pert,min_e_pert)
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! ci(istate) = e_pert / mat(istate, p1, p2)
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! ci(istate) = e_pert / hij
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end do
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end do
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if(min_e_pert <= buf%mini) then
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if(min_e_pert <= buf%mini) then
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