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https://github.com/QuantumPackage/qp2.git
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Fixed bug in config CI.
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@ -763,7 +763,7 @@ use bitmasks
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endif
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end do
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print *,tableUniqueAlphas(:,:)
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!print *,tableUniqueAlphas(:,:)
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! prune list of alphas
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do i=1, N_int
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@ -772,7 +772,7 @@ use bitmasks
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Jsomo(i) = Isomo(i)
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Jdomo(i) = Idomo(i)
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enddo
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print *, " Isomo=",Isomo(1), " Idomo=", Idomo(1)
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!print *, " Isomo=",Isomo(1), " Idomo=", Idomo(1)
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NalphaIcfg = 0
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do i = 1, nholes
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@ -816,7 +816,7 @@ use bitmasks
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Nsomo_J = nelall
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if(Nsomo_J .ge. NSOMOMin) then
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print *," Idx = ",idxI, "p = ",pp, " q = ",qq," Jsomo=",Jsomo(1), " Jdomo=",IOR(Jdomo(1),ISHFT(1_8,n_core_orb)-1)
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!print *," Idx = ",idxI, "p = ",pp, " q = ",qq," Jsomo=",Jsomo(1), " Jdomo=",IOR(Jdomo(1),ISHFT(1_8,n_core_orb)-1)
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NalphaIcfg += 1
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alphasIcfg_list(:,1,idxI,NalphaIcfg) = Jcfg(:,1)
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if(n_core_orb .le. 63)then
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@ -861,6 +861,7 @@ use bitmasks
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kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-2)))
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ndiffDOMO = 0
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do k = kstart, idxI-1
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ndiffSOMO = 0
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do ii=1,N_int
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diffSOMO = IEOR(Icfg(ii,1),iand(act_bitmask(ii,1),psi_configuration(ii,1,k)))
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ndiffSOMO += POPCNT(diffSOMO(ii))
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@ -482,6 +482,9 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
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diagfactors(nconnectedI) = 1.0d0
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else if((ndiffSOMO + ndiffDOMO) .EQ. 0) then
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! find out all pq holes possible
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!print *,"I = ",i
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!print *,"I somo= ",psi_configuration(1,1,i), " domo=", psi_configuration(1,2,i)
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!print *,"alp somo= ",Ialpha(1,1), " domo=", Ialpha(1,2)
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nholes = 0
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! holes in SOMO
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!Isomo = psi_configuration(1,1,i)
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@ -549,6 +552,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
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excitationTypes(nconnectedI) = extyp
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diagfactors(nconnectedI) = 2.0d0
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endif
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!print *,excitationIds(1,nconnectedI), excitationIds(2,nconnectedI)
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enddo
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endif
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end do
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@ -1654,7 +1654,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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call obtain_connected_J_givenI(i, Icfg, listconnectedJ, idslistconnectedJ, nconnectedJ, ntotJ)
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! TODO : remove doubly excited for return
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!print *,"I=",i," isomo=",psi_configuration(1,1,i)," idomo=",psi_configuration(1,2,i), " psiout=",psi_out(1,5)
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!print *,"I=",i," isomo=",psi_configuration(1,1,i)," idomo=",psi_configuration(1,2,i), " psiout=",psi_out(1,5), "Nalphas_Icfg=",Nalphas_Icfg
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do k = 1,Nalphas_Icfg
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! Now generate all singly excited with respect to a given alpha CFG
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@ -1807,6 +1807,10 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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!$OMP END DO
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!$OMP END PARALLEL
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!print *," ----- "
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!do i=1,sze
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! print *,"i=",i," psi_out(i)=",psi_out(1,i)
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!end do
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call omp_set_max_active_levels(4)
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deallocate(diag_energies)
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