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Fixed bug in AIJ container initialization for doublet.
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@ -1798,7 +1798,6 @@ void getApqIJMatrixDriverArrayInp(int64_t Isomo, int64_t Jsomo, int32_t orbp, in
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for(int j = 0; j < rowsJ; j++)
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CSFICSFJApqIJ[j*rowsI + i] = tmpCSFICSFJApqIJ[i*rowsJ + j];
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// Garbage collection
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free(overlapMatrixI);
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free(overlapMatrixJ);
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@ -699,7 +699,7 @@ end subroutine get_phase_qp_to_cfg
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! 3. SOMO -> VMO
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!print *,"Doing SOMO -> VMO"
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!AIJpqContainer(NSOMOMin,3,1,1,1,1) = 1.0d0
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AIJpqContainer(1,1,1,1,3,NSOMOMin) = 1.0d0
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AIJpqContainer(1,1,1:2,1:2,3,NSOMOMin) = 1.0d0
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do i = NSOMOMin, NSOMOMax, 2
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Isomo = ISHFT(1_8,i)-1
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do j = i,i, 2
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@ -761,7 +761,7 @@ end subroutine get_phase_qp_to_cfg
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! 4. DOMO -> SOMO
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!print *,"Doing DOMO -> SOMO"
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!AIJpqContainer(NSOMOMin,4,1,1,1,1) = 1.0d0
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AIJpqContainer(1,1,1,1,4,NSOMOMin) = 1.0d0
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AIJpqContainer(1,1,1:2,1:2,4,NSOMOMin) = 1.0d0
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do i = NSOMOMin+2, NSOMOMax, 2
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Isomo = ISHFT(1_8,i)-1
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do j = i,i, 2
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@ -1562,9 +1562,9 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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end do
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endif
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meCC1 = AIJpqContainer(cnti,cntj,pmodel,qmodel,extype,NSOMOI)* (h_act_ri(p,q) + core_act_contrib)
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if(jj.eq.1.and.ii.eq.1)then
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print *,"CC=",AIJpqContainer(cnti,cntj,pmodel,qmodel,extype,NSOMOI), " p=",p," q=",q
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endif
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!if(jj.eq.1.and.ii.eq.1)then
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! print *,"CC=",AIJpqContainer(cnti,cntj,pmodel,qmodel,extype,NSOMOI), " p=",p," q=",q
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!endif
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call omp_set_lock(lock(jj))
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do kk = 1,n_st
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psi_out(kk,jj) = psi_out(kk,jj) + meCC1 * psi_in(kk,ii)
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@ -1643,10 +1643,15 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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call obtain_connected_I_foralpha(i, alphas_Icfg(1,1,k), connectedI_alpha, idxs_connectedI_alpha, &
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nconnectedI, excitationIds, excitationTypes, diagfactors)
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if(nconnectedI .EQ. 0) then
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cycle
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endif
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!if(i .EQ. 1) then
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! print *,'k=',k,' kcfgSOMO=',alphas_Icfg(1,1,k),' ',POPCNT(alphas_Icfg(1,1,k)),' kcfgDOMO=',alphas_Icfg(1,2,k),' ',POPCNT(alphas_Icfg(1,2,k))
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!endif
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! Here we do 2x the loop. One to count for the size of the matrix, then we compute.
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totcolsTKI = 0
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rowsTKI = -1
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@ -1685,14 +1690,21 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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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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rowsTKI = rowsikpq
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!if(i.eq.1) then
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! print *,rowsTKI,colsikpq," | ",pmodel,qmodel,extype,NSOMOalpha
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!endif
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do m = 1,colsikpq
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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(l,m,pmodel,qmodel,extype,NSOMOalpha) &
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* psi_in(kk,idxs_connectedI_alpha(j)+m-1)
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enddo
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!if(i.eq.1) then
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! print *,AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha)
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!endif
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enddo
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enddo
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diagfactors_0 = diagfactors(j)*0.5d0
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moi = excitationIds(1,j) ! p
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mok = excitationIds(2,j) ! q
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