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Fixed bug in obtain_I_connected. Now energy is correct for NH cc-pvdz.
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394a107e27
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@ -1671,7 +1671,6 @@ void getApqIJMatrixDriverArrayInp(int64_t Isomo, int64_t Jsomo, int32_t orbp, in
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int rowsI = 0;
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int rowsI = 0;
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int colsI = 0;
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int colsI = 0;
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//getOverlapMatrix(Isomo, MS, &overlapMatrixI, &rowsI, &colsI, &NSOMO);
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//getOverlapMatrix(Isomo, MS, &overlapMatrixI, &rowsI, &colsI, &NSOMO);
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//getOverlapMatrix(Isomo, MS, &overlapMatrixI, &rowsI, &colsI, &NSOMO);
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getOverlapMatrix_withDet(bftodetmatrixI, rowsbftodetI, colsbftodetI, Isomo, MS, &overlapMatrixI, &rowsI, &colsI, &NSOMO);
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getOverlapMatrix_withDet(bftodetmatrixI, rowsbftodetI, colsbftodetI, Isomo, MS, &overlapMatrixI, &rowsI, &colsI, &NSOMO);
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@ -1576,9 +1576,12 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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do k = 1,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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! Now generate all singly excited with respect to a given alpha CFG
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call obtain_connected_I_foralpha_fromfilterdlist(i,nconnectedJ, idslistconnectedJ, &
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!call obtain_connected_I_foralpha_fromfilterdlist(i,nconnectedJ, idslistconnectedJ, &
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listconnectedJ, alphas_Icfg(1,1,k),connectedI_alpha,idxs_connectedI_alpha,nconnectedI, &
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! listconnectedJ, alphas_Icfg(1,1,k),connectedI_alpha,idxs_connectedI_alpha,nconnectedI, &
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excitationIds,excitationTypes,diagfactors)
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! excitationIds,excitationTypes,diagfactors)
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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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if(nconnectedI .EQ. 0) then
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cycle
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cycle
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@ -88,7 +88,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
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double precision, intent(out) :: energies(N_st_diag_in)
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double precision, intent(out) :: energies(N_st_diag_in)
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integer :: iter, N_st_diag
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integer :: iter, N_st_diag
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integer :: i,j,k,l,m,kk,ii
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integer :: i,j,k,l,m,kk,ii,ll
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logical, intent(inout) :: converged
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logical, intent(inout) :: converged
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double precision, external :: u_dot_v, u_dot_u
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double precision, external :: u_dot_v, u_dot_u
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@ -248,6 +248,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
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residual_norm(N_st_diag), &
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residual_norm(N_st_diag), &
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lambda(N_st_diag*itermax))
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lambda(N_st_diag*itermax))
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h = 0.d0
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h = 0.d0
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U = 0.d0
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U = 0.d0
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y = 0.d0
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y = 0.d0
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@ -340,6 +341,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
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W_csf(ii,shift+kk)=tmpW(kk,ii)
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W_csf(ii,shift+kk)=tmpW(kk,ii)
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enddo
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enddo
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enddo
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enddo
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deallocate(tmpW)
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deallocate(tmpW)
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deallocate(tmpU)
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deallocate(tmpU)
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endif
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endif
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