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Optimized obtain_I_foralpha.
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@ -49,8 +49,9 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
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Isomo = Ialpha(1,1)
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Idomo = Ialpha(1,2)
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Nsomo_alpha = POPCNT(Isomo)
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end_index = min(N_configuration,cfg_seniority_index(min(elec_num,Nsomo_alpha+4))-1)
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end_index = N_configuration
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end_index = min(N_configuration,cfg_seniority_index(Nsomo_alpha+4)-1)
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if(end_index .LT. 0) end_index= N_configuration
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!end_index = N_configuration
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p = 0
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@ -67,7 +68,9 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
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!call debug_spindet(Jdomo,1)
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diffSOMO = IEOR(Isomo,Jsomo)
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ndiffSOMO = POPCNT(diffSOMO)
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if(ndiffSOMO .NE. 2 .AND. ndiffSOMO .NE. 0) cycle
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if(ndiffSOMO .NE. 2 .AND. ndiffSOMO .NE. 0) then
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cycle
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endif
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diffDOMO = IEOR(Idomo,Jdomo)
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xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
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ndiffDOMO = POPCNT(diffDOMO)
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@ -306,15 +306,15 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
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PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
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if ((sze > 100000).and.distributed_davidson) then
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! call convertWFfromCSFtoDET(N_st_diag,U_csf(1,shift+1),U)
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! call convertWFfromCSFtoDET(N_st_diag,W_csf(1,shift+1),W)
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! call H_u_0_nstates_zmq (W,U,N_st_diag,sze)
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! call convertWFfromDETtoCSF(N_st_diag,U,U_csf(1,shift+1))
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! call convertWFfromDETtoCSF(N_st_diag,W,W_csf(1,shift+1))
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!call convertWFfromCSFtoDET(N_st_diag,U_csf(1,shift+1),U)
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!call convertWFfromCSFtoDET(N_st_diag,W_csf(1,shift+1),W)
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!call H_u_0_nstates_zmq (W,U,N_st_diag,sze)
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!call convertWFfromDETtoCSF(N_st_diag,U,U_csf(1,shift+1))
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!call convertWFfromDETtoCSF(N_st_diag,W,W_csf(1,shift+1))
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! call calculate_sigma_vector_cfg_nst(W_csf(1,shift+1),U_csf(1,shift+1),N_st_diag,sze_csf,1,sze_csf,0,1)
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! ! TODO : psi_det_size ? for psi_det
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do kk=1,N_st_diag
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call calculate_sigma_vector_cfg_nst(W_csf(1,shift+kk),U_csf(1,shift+kk),1,sze_csf,1,sze_csf,0,1)
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call calculate_sigma_vector_cfg_nst_naive_store(W_csf(1,shift+kk),U_csf(1,shift+kk),1,sze_csf,1,sze_csf,0,1)
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enddo
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else
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!call convertWFfromCSFtoDET(N_st_diag,U_csf(1,shift+1),U)
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@ -324,7 +324,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
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!call convertWFfromDETtoCSF(N_st_diag,W,W_csf(1,shift+1))
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! call calculate_sigma_vector_cfg_nst(W_csf(1,shift+1),U_csf(1,shift+1),N_st_diag,sze_csf,1,sze_csf,0,1)
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do kk=1,N_st_diag
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call calculate_sigma_vector_cfg_nst(W_csf(1,shift+kk),U_csf(1,shift+kk),1,sze_csf,1,sze_csf,0,1)
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call calculate_sigma_vector_cfg_nst_naive_store(W_csf(1,shift+kk),U_csf(1,shift+kk),1,sze_csf,1,sze_csf,0,1)
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enddo
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endif
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else
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