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Moved some factors around for efficiency.
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@ -918,6 +918,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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real*8, external :: mo_two_e_integral
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real*8, external :: get_two_e_integral
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real*8 :: diag_energies(n_CSF)
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real*8 :: tmpvar, tmptot
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! allocate
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allocate(alphas_Icfg(N_INT,2,max(sze,100)))
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@ -1131,13 +1132,21 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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call convertOrbIdsToModelSpaceIds(alphas_Icfg(:,:,k), connectedI_alpha(:,:,j), p, q, extype, pmodel, qmodel)
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rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
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colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
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allocate(CCmattmp(colsikpq,n_st))
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do kk = 1,n_st
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do l = 1,rowsTKI
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do m = 1,colsikpq
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TKI(l,kk,totcolsTKI+m) = AIJpqContainer(NSOMOalpha,extype,pmodel,qmodel,l,m) * psi_in(idxs_connectedI_alpha(j)+m-1,kk)
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do m = 1,colsikpq
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CCmattmp(m,kk) = psi_in(idxs_connectedI_alpha(j)+m-1,kk)
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enddo
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enddo
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do kk = 1,n_st
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do m = 1,colsikpq
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tmpvar = CCmattmp(m,kk)
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do l = 1,rowsTKI
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TKI(l,kk,totcolsTKI+m) = AIJpqContainer(NSOMOalpha,extype,pmodel,qmodel,l,m) * tmpvar
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enddo
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enddo
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enddo
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deallocate(CCmattmp)
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do m = 1,colsikpq
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do l = 1,nconnectedI
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! <ij|kl> = (ik|jl)
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@ -1201,9 +1210,11 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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!print *,">j=",j,rowsikpq,colsikpq, ">>",totcolsTKI,",",idxs_connectedI_alpha(j)
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do kk = 1,n_st
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do m = 1,colsikpq
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tmpvar = psi_out(idxs_connectedI_alpha(j)+m-1,kk)
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do l = 1,rowsTKI
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psi_out(idxs_connectedI_alpha(j)+m-1,kk) += AIJpqContainer(NSOMOalpha,extype,pmodel,qmodel,l,m) * TKIGIJ(l,kk,j)
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tmpvar += AIJpqContainer(NSOMOalpha,extype,pmodel,qmodel,l,m) * TKIGIJ(l,kk,j)
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enddo
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psi_out(idxs_connectedI_alpha(j)+m-1,kk) = tmpvar
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enddo
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enddo
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totcolsTKI += colsikpq
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