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Added a second dgemm.
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@ -1205,25 +1205,24 @@ 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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!allocate(CCmattmp(colsikpq,n_st))
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!do kk = 1,n_st
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!do m = 1,colsikpq
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! CCmattmp(m,kk) = psi_in(kk,idxs_connectedI_alpha(j)+m-1)
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!enddo
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!enddo
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do m = 1,colsikpq
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CCmattmp(m,kk) = psi_in(kk,idxs_connectedI_alpha(j)+m-1)
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enddo
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enddo
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do m = 1,colsikpq
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do kk = 1,n_st
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tmpvar = CCmattmp(m,kk)
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! tmpvar = CCmattmp(m,kk)
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do l = 1,rowsTKI
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do kk = 1,n_st
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!TKI(kk,l,totcolsTKI+m) = AIJpqContainer(NSOMOalpha,extype,pmodel,qmodel,l,m) * tmpvar
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!TKI(kk,l,totcolsTKI+m) = AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha) * tmpvar
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!TKI(kk,l,totcolsTKI+m) = AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha) * psi_in(kk,idxs_connectedI_alpha(j)+m-1)
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TKI(kk,l,totcolsTKI+m) = AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha)
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TKI(kk,l,totcolsTKI+m) = AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha) * psi_in(kk,idxs_connectedI_alpha(j)+m-1)
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!TKI(kk,l,totcolsTKI+m) = AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha) * tmpvar
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enddo
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TKI(kk,:,totcolsTKI+m) *= tmpvar
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enddo
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enddo
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deallocate(CCmattmp)
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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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@ -1248,30 +1247,12 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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enddo
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! Do big BLAS
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! TODO TKI, size(TKI,1)*size(TKI,2)
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call dgemm('N','N', rowsTKI*n_st, nconnectedI, totcolsTKI, 1.d0, &
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TKI, size(TKI,1)*size(TKI,2), GIJpqrs, size(GIJpqrs,1), 0.d0, &
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TKIGIJ , size(TKIGIJ,1)*size(TKIGIJ,2) )
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!print *,"DIMs = ",rowsTKI,n_st,totcolsTKI,nconnectedI
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!print *,"TKI mat"
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!do kk=1,n_st
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! do j=1,totcolsTKI
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! print *,TKI(:,kk,j)
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! enddo
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! print *,"--"
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!enddo
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!print *,"TKIGIJ mat"
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!do kk=1,n_st
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! do j=1,nconnectedI
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! print *,TKIGIJ(:,kk,j)
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! enddo
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! print *,"--"
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!enddo
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! Collect the result
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totcolsTKI = 0
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@ -1284,25 +1265,36 @@ 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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!print *,">j=",j,rowsikpq,colsikpq, ">>",totcolsTKI,",",idxs_connectedI_alpha(j)
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allocate(CCmattmp(n_st,colsikpq))
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CCmattmp = 0.d0
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call dgemm('N','N', n_st, colsikpq, rowsTKI, 1.d0, &
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TKIGIJ(1:n_st,1:rowsTKI,j), n_st, &
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AIJpqContainer(1:rowsTKI,1:colsikpq,pmodel,qmodel,extype,NSOMOalpha), rowsTKI, 0.d0, &
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CCmattmp, size(CCmattmp,1) )
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!do kk=1,n_st
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! do m=1,colsikpq
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! do l=1,rowsTKI
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! CCmattmp(kk,m) += TKIGIJ(kk,l,j) * AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha)
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! enddo
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! enddo
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!enddo
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do m = 1,colsikpq
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!tmpvar = psi_out(kk,idxs_connectedI_alpha(j)+m-1)
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do l = 1,rowsTKI
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!do l = 1,rowsTKI
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do kk = 1,n_st
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call omp_set_lock(lock(idxs_connectedI_alpha(j)+m-1))
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!tmpvar += AIJpqContainer(NSOMOalpha,extype,pmodel,qmodel,l,m) * TKIGIJ(kk,l,j)
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psi_out(kk,idxs_connectedI_alpha(j)+m-1) += AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha) * TKIGIJ(kk,l,j)
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call omp_unset_lock(lock(idxs_connectedI_alpha(j)+m-1))
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enddo
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!psi_out(kk,idxs_connectedI_alpha(j)+m-1) = tmpvar
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!call omp_set_lock(lock(idxs_connectedI_alpha(j)+m-1))
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!psi_out(kk,idxs_connectedI_alpha(j)+m-1) += AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha) * TKIGIJ(kk,l,j)
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psi_out(kk,idxs_connectedI_alpha(j)+m-1) += CCmattmp(kk,m)
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!call omp_unset_lock(lock(idxs_connectedI_alpha(j)+m-1))
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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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totcolsTKI += colsikpq
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enddo
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deallocate(TKI) ! coefficients of CSF
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! Initialize the inegral container
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! dims : (totcolsTKI, nconnectedI)
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deallocate(GIJpqrs) ! gpqrs
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deallocate(TKIGIJ) ! gpqrs
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