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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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commit
3ccdcff197
@ -14,7 +14,7 @@ integer*8 function configuration_search_key(cfg,Nint)
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i = shiftr(elec_alpha_num, bit_kind_shift)+1
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i = shiftr(elec_alpha_num, bit_kind_shift)+1
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configuration_search_key = int(shiftr(ior(cfg(i,1),cfg(i,2)),1)+sum(cfg),8)
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configuration_search_key = int(shiftr(ior(cfg(i,1),cfg(i,2)),1)+sum(cfg),8)
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mask = X'00FFFFFFFFFFFFFF'
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mask = int(Z'00FFFFFFFFFFFFFF',8)
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configuration_search_key = iand(mask,configuration_search_key)
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configuration_search_key = iand(mask,configuration_search_key)
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n_open_shells = 1
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n_open_shells = 1
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@ -284,8 +284,8 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
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enddo
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enddo
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! Make random verctors eigenstates of S2
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! Make random verctors eigenstates of S2
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call convertWFfromDETtoCSF(N_st_diag,U,U_csf)
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call convertWFfromDETtoCSF(N_st_diag,U(1,1),U_csf(1,1))
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call convertWFfromCSFtoDET(N_st_diag,U_csf,U)
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call convertWFfromCSFtoDET(N_st_diag,U_csf(1,1),U(1,1))
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do while (.not.converged)
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do while (.not.converged)
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itertot = itertot+1
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itertot = itertot+1
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