diff --git a/examples/tetracene_dimer/del.jl b/examples/tetracene_dimer/del.jl deleted file mode 100644 index 6fc52fd..0000000 --- a/examples/tetracene_dimer/del.jl +++ /dev/null @@ -1,30 +0,0 @@ -e_ci, v = FermiCG.ci_solve(ci_vector, cluster_ops, clustered_ham); -@save "data_ci.jld2" v e_ci - -#v = BSTstate(v,R=2) - -v1 = BSTstate(v,R=1) -v2 = BSTstate(v,R=1) -FermiCG.set_vector!(v2, FermiCG.get_vector(v)[:,8]) -σ1 = FermiCG.build_compressed_1st_order_state(v1, cluster_ops, clustered_ham, - nbody=4, - thresh=1e-7, - compress_twice=false) - -σ2 = FermiCG.build_compressed_1st_order_state(v2, cluster_ops, clustered_ham, - nbody=4, - thresh=1e-7, - compress_twice=false) - -e_ci, v = FermiCG.ci_solve(v1, cluster_ops, clustered_ham); -e_ci, v = FermiCG.ci_solve(v2, cluster_ops, clustered_ham); -display(FermiCG.nonorth_overlap(σ1,v1)) -display(FermiCG.nonorth_overlap(σ2,v2)) - -#σ = FermiCG.compress(σ, thresh=1e-2) -# -#FermiCG.zero!(σ) -#FermiCG.nonorth_add!(v, σ) -# -#e_ci, v = FermiCG.ci_solve(v, cluster_ops, clustered_ham); -# diff --git a/examples/tetracene_dimer/del2.jl b/examples/tetracene_dimer/del2.jl deleted file mode 100644 index 423d3dd..0000000 --- a/examples/tetracene_dimer/del2.jl +++ /dev/null @@ -1,54 +0,0 @@ - -using QCBase -using Printf -using FermiCG -using NPZ -using InCoreIntegrals -using RDM -using JLD2 - -if false -@load "data_cmf_TD_12.jld2" -M = 100 -#@load "cmf_op_TD_with_ops.jld2" -display(clusters) -display(init_fspace) -ref_fspace = FockConfig(init_fspace) -ecore = ints.h0 - -cluster_bases = FermiCG.compute_cluster_eigenbasis_spin(ints, clusters, d1, [5,5], ref_fspace, max_roots=M, verbose=1); - -clustered_ham = FermiCG.extract_ClusteredTerms(ints, clusters) -cluster_ops = FermiCG.compute_cluster_ops(cluster_bases, ints); - -FermiCG.add_cmf_operators!(cluster_ops, cluster_bases, ints, d1.a, d1.b); -@save "cmf_op_TD_with_ops.jld2" clusters init_fspace ints cluster_bases cluster_ops clustered_ham -nroots = 8 - -vcmf = BSTstate(clusters,FermiCG.FockConfig(init_fspace), cluster_bases, R=1); -end - -σ = FermiCG.build_compressed_1st_order_state(vcmf, cluster_ops, clustered_ham, - nbody=4, - thresh=1e-3) -σ = FermiCG.compress(σ, thresh=1e-3) -v2 = BSTstate(σ,R=3) -FermiCG.eye!(v2) -e_ci, v2 = FermiCG.ci_solve(v2, cluster_ops, clustered_ham); - -σ = FermiCG.build_compressed_1st_order_state(v2, cluster_ops, clustered_ham, - nbody=4, - thresh=1e-3) -σ = FermiCG.compress(σ, thresh=1e-4) -FermiCG.zero!(σ) -FermiCG.nonorth_add!(v2, σ) -e_ci, v2 = FermiCG.ci_solve(v2, cluster_ops, clustered_ham); - -σ = FermiCG.build_compressed_1st_order_state(v2, cluster_ops, clustered_ham, - nbody=4, - thresh=1e-3) -σ = FermiCG.compress(σ, thresh=1e-2) -FermiCG.zero!(σ) -FermiCG.nonorth_add!(v2, σ) -e_ci, v2 = FermiCG.ci_solve(v2, cluster_ops, clustered_ham); - diff --git a/examples/tetracene_dimer/spt.jl b/examples/tetracene_dimer/spt.jl deleted file mode 100644 index 7e5f7ba..0000000 --- a/examples/tetracene_dimer/spt.jl +++ /dev/null @@ -1,71 +0,0 @@ -using QCBase -using Printf -using FermiCG -using NPZ -using InCoreIntegrals -using RDM -using JLD2 - -@load "data_cmf_TD_12.jld2" -M = 100 -#@load "cmf_op_TD_with_ops.jld2" -display(clusters) -display(init_fspace) -ref_fspace = FockConfig(init_fspace) -ecore = ints.h0 - -cluster_bases = FermiCG.compute_cluster_eigenbasis_spin(ints, clusters, d1, [5,5], ref_fspace, max_roots=M, verbose=1); - -clustered_ham = FermiCG.extract_ClusteredTerms(ints, clusters) -cluster_ops = FermiCG.compute_cluster_ops(cluster_bases, ints); - -FermiCG.add_cmf_operators!(cluster_ops, cluster_bases, ints, d1.a, d1.b); -@save "cmf_op_TD_with_ops.jld2" clusters init_fspace ints cluster_bases cluster_ops clustered_ham -nroots = 8 -ci_vector = BSTstate(clusters,FermiCG.FockConfig(init_fspace), cluster_bases, R=nroots); -#ci_vector = FermiCG.TPSCIstate(clusters, FermiCG.FockConfig(init_fspace), R=nroots); -#ci_vector = FermiCG.add_spin_focksectors(ci_vector) - -# Add the lowest energy single exciton and biexciton to basis -#ci_vector=FermiCG.bst_single_excitonic_basis(FermiCG.FockConfig(init_fspace),ci_vector,R=nroots) -#ci_vector=FermiCG.bst_biexcitonic_basis(FermiCG.FockConfig(init_fspace),ci_vector,R=nroots) -ci_vector[FermiCG.FockConfig(init_fspace)][FermiCG.TuckerConfig((1:1,1:1))] = - FermiCG.Tucker(tuple([zeros(Float64, 1, 1) for _ in 1:nroots]...)) -ci_vector[FermiCG.FockConfig(init_fspace)][FermiCG.TuckerConfig((2:2,1:1))] = - FermiCG.Tucker(tuple([zeros(Float64, 1, 1) for _ in 1:nroots]...)) -ci_vector[FermiCG.FockConfig(init_fspace)][FermiCG.TuckerConfig((1:1,2:2))] = - FermiCG.Tucker(tuple([zeros(Float64, 1, 1) for _ in 1:nroots]...)) -ci_vector[FermiCG.FockConfig(init_fspace)][FermiCG.TuckerConfig((1:1,3:3))] = - FermiCG.Tucker(tuple([zeros(Float64, 1, 1) for _ in 1:nroots]...)) -ci_vector[FermiCG.FockConfig(init_fspace)][FermiCG.TuckerConfig((3:3,1:1))] = - FermiCG.Tucker(tuple([zeros(Float64, 1, 1) for _ in 1:nroots]...)) -ci_vector[FermiCG.FockConfig(init_fspace)][FermiCG.TuckerConfig((2:2,2:2))] = - FermiCG.Tucker(tuple([zeros(Float64, 1, 1) for _ in 1:nroots]...)) - - -# Spin-flip states -fspace_0 = FermiCG.FockConfig(init_fspace) - -## ba -tmp_fspace = FermiCG.replace(fspace_0, (1,2), ([6,4],[4,6])) -FermiCG.add_fockconfig!(ci_vector, tmp_fspace) -ci_vector[tmp_fspace][FermiCG.TuckerConfig((1:1,1:1))]=FermiCG.Tucker(tuple([zeros(Float64, 1, 1) for _ in 1:nroots]...)) - -## ab -tmp_fspace = FermiCG.replace(fspace_0, (1,2), ([4,6],[6,4])) -FermiCG.add_fockconfig!(ci_vector, tmp_fspace) -ci_vector[tmp_fspace][FermiCG.TuckerConfig((1:1,1:1))]=FermiCG.Tucker(tuple([zeros(Float64, 1, 1) for _ in 1:nroots]...)) -FermiCG.eye!(ci_vector) -display(ci_vector) - - -e_ci, v = FermiCG.ci_solve(ci_vector, cluster_ops, clustered_ham); -@save "data_ci.jld2" v e_ci - - -σ = FermiCG.build_compressed_1st_order_state(v, cluster_ops, clustered_ham, thresh=1e-8) -σ = FermiCG.compress(σ, thresh=1e-2) -FermiCG.nonorth_add!(v, σ) - -e_ci, v = FermiCG.ci_solve(σ, cluster_ops, clustered_ham); - diff --git a/examples/tetracene_dimer/spt_bs.jl b/examples/tetracene_dimer/spt_bs.jl new file mode 100644 index 0000000..477aca3 --- /dev/null +++ b/examples/tetracene_dimer/spt_bs.jl @@ -0,0 +1,60 @@ +using QCBase +using Printf +using FermiCG +using NPZ +using InCoreIntegrals +using RDM +using JLD2 + +@load "data_cmf_TD_12.jld2" +M = 50 +#@load "cmf_op_TD_with_ops.jld2" +display(clusters) +display(init_fspace) +ref_fspace = FockConfig(init_fspace) +ecore = ints.h0 +cluster_bases = FermiCG.compute_cluster_eigenbasis_spin(ints, clusters, d1, [3,3], ref_fspace, max_roots=M, verbose=1); + +clustered_ham = FermiCG.extract_ClusteredTerms(ints, clusters) +cluster_ops = FermiCG.compute_cluster_ops(cluster_bases, ints); +FermiCG.add_cmf_operators!(cluster_ops, cluster_bases, ints, d1.a, d1.b); + +v = FermiCG.BSstate(clusters, FermiCG.FockConfig(init_fspace), cluster_bases, R=10) +FermiCG.add_single_excitons_upto_L!(v,4) +FermiCG.add_double_excitons_upto_L!(v,4) +# FermiCG.add_1electron_transfers!(v) +FermiCG.add_spin_flip_states!(v,init_fspace) +FermiCG.eye!(v) + +display(v) +# e_ci, v_ci = FermiCG.ci_solve(v, cluster_ops, clustered_ham, solver="davidson"); +e_ci, v_ci = FermiCG.ci_solve(v, cluster_ops, clustered_ham, solver="krylovkit", verbose=2); + +v_bst = FermiCG.BSTstate(v_ci, thresh=1e-5) + +display(v_bst) +FermiCG.randomize!(v_bst) +FermiCG.orthonormalize!(v_bst) +# FermiCG.eye!(v_bst) +display(v_bst) +σ = FermiCG.build_compressed_1st_order_state(v_bst, cluster_ops, clustered_ham, + nbody=4, + thresh=1e-3) +σ = FermiCG.compress(σ, thresh=1e-5) +v2 = BSTstate(σ,R=10) +FermiCG.eye!(v2) +e_ci, v2 = FermiCG.ci_solve(v2, cluster_ops, clustered_ham); +e_var, v_var = FermiCG.block_sparse_tucker(v2, cluster_ops, clustered_ham, + max_iter = 20, + nbody = 4, + H0 = "Hcmf", + thresh_var = 1e-2, + thresh_foi = 1e-4, + thresh_pt = 1e-3, + ci_conv = 1e-5, + do_pt = true, + resolve_ss = false, + tol_tucker = 1e-4, + solver = "davidson") +# e_ci2, v_ci2 = FermiCG.ci_solve(v_bst, cluster_ops, clustered_ham, solver="davidson"); +# e_ci2, v_ci2 = FermiCG.ci_solve(v_bst, cluster_ops, clustered_ham, solver="krylovkit", verbose=2); diff --git a/examples/tetracene_dimer/spt_bs.out b/examples/tetracene_dimer/spt_bs.out new file mode 100644 index 0000000..4aed822 --- /dev/null +++ b/examples/tetracene_dimer/spt_bs.out @@ -0,0 +1,2878 @@ +IDX001:DIM4096:001|002|003|004|005|006| +IDX002:DIM4096:007|008|009|010|011|012| +2-element Vector{Tuple{Int64, Int64}}: + (3, 3) + (3, 3) +IDX001:DIM4096:001|002|003|004|005|006| + Number of embedded electrons a,b: 3.000000 3.000000 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 0 Dimension: 6 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 1 Dimension: 6 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 1 Dimension: 36 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 2 Dimension: 15 + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 0 Dimension: 15 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 1 Dimension: 90 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 2 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 3 Dimension: 20 + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 0 Dimension: 20 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 2 Dimension: 225 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 3 Dimension: 120 + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 4 Dimension: 15 + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 1 Dimension: 120 + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 0 Dimension: 15 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 2 Dimension: 300 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 3 Dimension: 300 + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 4 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 5 Dimension: 6 + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 1 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 0 Dimension: 6 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 4 Dimension: 225 + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 5 Dimension: 36 + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 6 Dimension: 1 + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 2 Dimension: 225 + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 1 Dimension: 36 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 0 Dimension: 1 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 3 Dimension: 300 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 4 Dimension: 300 + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 5 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 6 Dimension: 6 + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 2 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 1 Dimension: 6 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 4 Dimension: 225 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 5 Dimension: 120 + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 6 Dimension: 15 + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 3 Dimension: 120 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 2 Dimension: 15 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 4 Dimension: 90 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 5 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 6 Dimension: 20 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 3 Dimension: 20 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 5 Dimension: 36 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 6 Dimension: 15 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 4 Dimension: 15 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 5 Dimension: 6 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 6 Dimension: 6 + + + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 3 Dimension: 20 + State 1 Energy: -2.99638284 S2: 3.75000000 + State 2 Energy: -2.88383921 S2: 3.75000000 + State 3 Energy: -2.81818966 S2: 3.75000000 + State 4 Energy: -2.80752327 S2: 3.75000000 + State 5 Energy: -2.77735355 S2: 3.75000000 + State 6 Energy: -2.76423484 S2: 3.75000000 + State 7 Energy: -2.73259070 S2: 3.75000000 + State 8 Energy: -2.72949185 S2: 3.75000000 + State 9 Energy: -2.68198289 S2: 3.75000000 + State 10 Energy: -2.67521714 S2: 3.75000000 + State 11 Energy: -2.61160426 S2: 3.75000000 + State 12 Energy: -2.58870489 S2: 3.75000000 + State 13 Energy: -2.56796539 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 6 Dimension: 15 + State 1 Energy: -2.99065199 S2: 2.00000000 + State 2 Energy: -2.87863435 S2: 2.00000000 + State 3 Energy: -2.87678494 S2: 2.00000000 + State 4 Energy: -2.77442572 S2: 2.00000000 + State 5 Energy: -2.76051256 S2: 2.00000000 + State 6 Energy: -2.71795311 S2: 2.00000000 + State 7 Energy: -2.70595542 S2: 2.00000000 + State 8 Energy: -2.67305398 S2: 2.00000000 + State 9 Energy: -2.66890071 S2: 2.00000000 + State 10 Energy: -2.63302672 S2: 2.00000000 + State 11 Energy: -2.59348889 S2: 2.00000000 + State 12 Energy: -2.54631033 S2: 2.00000000 + State 13 Energy: -2.46523251 S2: 2.00000000 + State 14 Energy: -2.44050092 S2: 2.00000000 + State 15 Energy: -2.34423180 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 4 Dimension: 15 + State 1 Energy: -3.49557589 S2: 6.00000000 + State 2 Energy: -3.43078008 S2: 6.00000000 + State 3 Energy: -3.39246855 S2: 6.00000000 + State 4 Energy: -3.29988922 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 5 Dimension: 36 + State 1 Energy: -2.99065199 S2: 2.00000000 + State 2 Energy: -2.98799697 S2: 0.00000000 + State 3 Energy: -2.95989787 S2: -0.00000000 + State 4 Energy: -2.94909651 S2: 0.00000000 + State 5 Energy: -2.87863435 S2: 2.00000000 + State 6 Energy: -2.87678494 S2: 2.00000000 + State 7 Energy: -2.86102327 S2: 0.00000000 + State 8 Energy: -2.82134157 S2: -0.00000000 + State 9 Energy: -2.77442572 S2: 2.00000000 + State 10 Energy: -2.76051256 S2: 2.00000000 + State 11 Energy: -2.74518488 S2: -0.00000000 + State 12 Energy: -2.74402120 S2: 0.00000000 + State 13 Energy: -2.72389141 S2: 0.00000000 + State 14 Energy: -2.71795311 S2: 2.00000000 + State 15 Energy: -2.70595542 S2: 2.00000000 + State 16 Energy: -2.67305398 S2: 2.00000000 + State 17 Energy: -2.66890071 S2: 2.00000000 + State 18 Energy: -2.66241469 S2: -0.00000000 + State 19 Energy: -2.65024233 S2: 0.00000000 + State 20 Energy: -2.64486495 S2: -0.00000000 + State 21 Energy: -2.63302672 S2: 2.00000000 + State 22 Energy: -2.62926777 S2: 0.00000000 + State 23 Energy: -2.59348889 S2: 2.00000000 + State 24 Energy: -2.54631033 S2: 2.00000000 + State 25 Energy: -2.53388766 S2: -0.00000000 + State 26 Energy: -2.52243897 S2: -0.00000000 + State 27 Energy: -2.50761018 S2: 0.00000000 + State 28 Energy: -2.50757018 S2: 0.00000000 + State 29 Energy: -2.46523251 S2: 2.00000000 + State 30 Energy: -2.44050092 S2: 2.00000000 + State 31 Energy: -2.40102212 S2: -0.00000000 + State 32 Energy: -2.35460532 S2: 0.00000000 + State 33 Energy: -2.34423180 S2: 2.00000000 + State 34 Energy: -2.34123645 S2: 0.00000000 + State 35 Energy: -2.31824281 S2: -0.00000000 + State 36 Energy: -2.27326233 S2: 0.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 1 Dimension: 90 + State 1 Energy: -3.04947170 S2: 0.75000000 + State 2 Energy: -3.03444035 S2: 0.75000000 + State 3 Energy: -2.99638284 S2: 3.75000000 + State 4 Energy: -2.96927310 S2: 0.75000000 + State 5 Energy: -2.96533131 S2: 0.75000000 + State 6 Energy: -2.92962057 S2: 0.75000000 + State 7 Energy: -2.91751359 S2: 0.75000000 + State 8 Energy: -2.88383921 S2: 3.75000000 + State 9 Energy: -2.86551488 S2: 0.75000000 + State 10 Energy: -2.86382878 S2: 0.75000000 + State 11 Energy: -2.85058355 S2: 0.75000000 + State 12 Energy: -2.83263872 S2: 0.75000000 + State 13 Energy: -2.82707425 S2: 0.75000000 + State 14 Energy: -2.81818966 S2: 3.75000000 + State 15 Energy: -2.80845879 S2: 0.75000000 + State 16 Energy: -2.80752327 S2: 3.75000000 + State 17 Energy: -2.79051317 S2: 0.75000000 + State 18 Energy: -2.77983412 S2: 0.75000000 + State 19 Energy: -2.77735355 S2: 3.75000000 + State 20 Energy: -2.77535615 S2: 0.75000000 + State 21 Energy: -2.76423484 S2: 3.75000000 + State 22 Energy: -2.75564249 S2: 0.75000000 + State 23 Energy: -2.74774111 S2: 0.75000000 + State 24 Energy: -2.73628118 S2: 0.75000000 + State 25 Energy: -2.73259070 S2: 3.75000000 + State 26 Energy: -2.72949185 S2: 3.75000000 + State 27 Energy: -2.72791995 S2: 0.75000000 + State 28 Energy: -2.72555083 S2: 0.75000000 + State 29 Energy: -2.71098512 S2: 0.75000000 + State 30 Energy: -2.70556947 S2: 0.75000000 + State 31 Energy: -2.68653102 S2: 0.75000000 + State 32 Energy: -2.68198289 S2: 3.75000000 + State 33 Energy: -2.67521714 S2: 3.75000000 + State 34 Energy: -2.66053428 S2: 0.75000000 + State 35 Energy: -2.65322480 S2: 0.75000000 + State 36 Energy: -2.65218982 S2: 0.75000000 + State 37 Energy: -2.64652350 S2: 0.75000000 + State 38 Energy: -2.64162787 S2: 0.75000000 + State 39 Energy: -2.63546305 S2: 0.75000000 + State 40 Energy: -2.63154588 S2: 0.75000000 + State 41 Energy: -2.62163319 S2: 0.75000000 + State 42 Energy: -2.61160426 S2: 3.75000000 + State 43 Energy: -2.61116785 S2: 0.75000000 + State 44 Energy: -2.60704851 S2: 0.75000000 + State 45 Energy: -2.60212156 S2: 0.75000000 + State 46 Energy: -2.58870489 S2: 3.75000000 + State 47 Energy: -2.56874048 S2: 0.75000000 + State 48 Energy: -2.56796539 S2: 3.75000000 + State 49 Energy: -2.56178683 S2: 0.75000000 + State 50 Energy: -2.55962088 S2: 0.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 5 Dimension: 6 + State 1 Energy: -2.16516431 S2: 0.75000000 + State 2 Energy: -2.14541053 S2: 0.75000000 + State 3 Energy: -2.02057114 S2: 0.75000000 + State 4 Energy: -1.91352244 S2: 0.75000000 + State 5 Energy: -1.84046579 S2: 0.75000000 + State 6 Energy: -1.80240708 S2: 0.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 2 Dimension: 225 + State 1 Energy: -3.68263587 S2: -0.00000000 + State 2 Energy: -3.63660146 S2: 2.00000000 + State 3 Energy: -3.61737232 S2: 2.00000000 + State 4 Energy: -3.60481282 S2: 0.00000000 + State 5 Energy: -3.56895254 S2: -0.00000000 + State 6 Energy: -3.54193644 S2: 2.00000000 + State 7 Energy: -3.52194721 S2: 0.00000000 + State 8 Energy: -3.52188510 S2: 2.00000000 + State 9 Energy: -3.51380789 S2: 0.00000000 + State 10 Energy: -3.51355694 S2: 2.00000000 + State 11 Energy: -3.50306248 S2: -0.00000000 + State 12 Energy: -3.49557589 S2: 6.00000000 + State 13 Energy: -3.49074129 S2: -0.00000000 + State 14 Energy: -3.46618866 S2: -0.00000000 + State 15 Energy: -3.45726721 S2: 2.00000000 + State 16 Energy: -3.45693838 S2: 2.00000000 + State 17 Energy: -3.44007893 S2: 2.00000000 + State 18 Energy: -3.43898439 S2: -0.00000000 + State 19 Energy: -3.43739155 S2: 2.00000000 + State 20 Energy: -3.43078008 S2: 6.00000000 + State 21 Energy: -3.42513169 S2: 2.00000000 + State 22 Energy: -3.41761033 S2: 0.00000000 + State 23 Energy: -3.41306833 S2: 2.00000000 + 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10 Energy: -3.41717245 S2: 0.75000000 + State 11 Energy: -3.41568839 S2: 0.75000000 + State 12 Energy: -3.39856506 S2: 0.75000000 + State 13 Energy: -3.38975498 S2: 0.75000000 + State 14 Energy: -3.38920247 S2: 3.75000000 + State 15 Energy: -3.38732755 S2: 0.75000000 + State 16 Energy: -3.36375289 S2: 3.75000000 + State 17 Energy: -3.35364268 S2: 0.75000000 + State 18 Energy: -3.34483821 S2: 0.75000000 + State 19 Energy: -3.34415106 S2: 0.75000000 + State 20 Energy: -3.34200253 S2: 3.75000000 + State 21 Energy: -3.32463229 S2: 3.75000000 + State 22 Energy: -3.31941728 S2: 0.75000000 + State 23 Energy: -3.31522555 S2: 0.75000000 + State 24 Energy: -3.31505709 S2: 0.75000000 + State 25 Energy: -3.30796019 S2: 0.75000000 + State 26 Energy: -3.30072199 S2: 3.75000000 + State 27 Energy: -3.29349155 S2: 0.75000000 + State 28 Energy: -3.29117333 S2: 3.75000000 + State 29 Energy: -3.27889538 S2: 0.75000000 + State 30 Energy: -3.26946247 S2: 0.75000000 + State 31 Energy: -3.24732391 S2: 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Energy: -2.13959732 S2: 2.00000000 + State 3 Energy: -2.12247419 S2: 2.00000000 + State 4 Energy: -2.03216941 S2: 2.00000000 + State 5 Energy: -1.99858799 S2: 2.00000000 + State 6 Energy: -1.96462871 S2: 2.00000000 + State 7 Energy: -1.94112171 S2: 2.00000000 + State 8 Energy: -1.91802918 S2: 2.00000000 + State 9 Energy: -1.90757033 S2: 2.00000000 + State 10 Energy: -1.87249498 S2: 2.00000000 + State 11 Energy: -1.83744096 S2: 2.00000000 + State 12 Energy: -1.79321417 S2: 2.00000000 + State 13 Energy: -1.70737861 S2: 2.00000000 + State 14 Energy: -1.68062834 S2: 2.00000000 + State 15 Energy: -1.57247802 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 3 Dimension: 120 + State 1 Energy: -3.63660146 S2: 2.00000000 + State 2 Energy: -3.61737232 S2: 2.00000000 + State 3 Energy: -3.54193644 S2: 2.00000000 + State 4 Energy: -3.52188510 S2: 2.00000000 + State 5 Energy: -3.51355694 S2: 2.00000000 + State 6 Energy: -3.49557589 S2: 6.00000000 + State 7 Energy: -3.45726721 S2: 2.00000000 + State 8 Energy: -3.45693838 S2: 2.00000000 + State 9 Energy: -3.44007893 S2: 2.00000000 + State 10 Energy: -3.43739155 S2: 2.00000000 + State 11 Energy: -3.43078008 S2: 6.00000000 + State 12 Energy: -3.42513169 S2: 2.00000000 + State 13 Energy: -3.41306833 S2: 2.00000000 + State 14 Energy: -3.40280860 S2: 2.00000000 + State 15 Energy: -3.40186016 S2: 2.00000000 + State 16 Energy: -3.39246855 S2: 6.00000000 + State 17 Energy: -3.37652365 S2: 2.00000000 + State 18 Energy: -3.37484963 S2: 2.00000000 + State 19 Energy: -3.36996723 S2: 2.00000000 + State 20 Energy: -3.35861673 S2: 2.00000000 + State 21 Energy: -3.34642676 S2: 2.00000000 + State 22 Energy: -3.34460150 S2: 2.00000000 + State 23 Energy: -3.33673482 S2: 2.00000000 + State 24 Energy: -3.33146992 S2: 2.00000000 + State 25 Energy: -3.33110617 S2: 2.00000000 + State 26 Energy: -3.30854593 S2: 2.00000000 + State 27 Energy: -3.30759898 S2: 2.00000000 + State 28 Energy: -3.29988922 S2: 6.00000000 + State 29 Energy: -3.29958606 S2: 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State 20 Energy: -4.04931800 S2: 2.00000000 + State 21 Energy: -4.04195346 S2: -0.00000000 + State 22 Energy: -4.03143506 S2: 0.00000000 + State 23 Energy: -4.03054224 S2: 6.00000000 + State 24 Energy: -4.02368965 S2: 6.00000000 + State 25 Energy: -4.01608633 S2: 2.00000000 + State 26 Energy: -4.01455513 S2: 0.00000000 + State 27 Energy: -4.01394554 S2: 6.00000000 + State 28 Energy: -4.00534777 S2: 2.00000000 + State 29 Energy: -4.00281297 S2: 0.00000000 + State 30 Energy: -3.99289447 S2: 0.00000000 + State 31 Energy: -3.98989593 S2: -0.00000000 + State 32 Energy: -3.98904409 S2: 2.00000000 + State 33 Energy: -3.97556286 S2: 0.00000000 + State 34 Energy: -3.97312199 S2: 6.00000000 + State 35 Energy: -3.96804132 S2: 2.00000000 + State 36 Energy: -3.96325994 S2: 2.00000000 + State 37 Energy: -3.96180280 S2: 2.00000000 + State 38 Energy: -3.96163229 S2: -0.00000000 + State 39 Energy: -3.96079196 S2: 2.00000000 + State 40 Energy: -3.95430934 S2: 2.00000000 + State 41 Energy: -3.94572566 S2: -0.00000000 + State 42 Energy: -3.94182863 S2: 6.00000000 + State 43 Energy: -3.94083422 S2: 2.00000000 + State 44 Energy: -3.93602362 S2: 0.00000000 + State 45 Energy: -3.93326672 S2: -0.00000000 + State 46 Energy: -3.92584294 S2: 2.00000000 + State 47 Energy: -3.92512627 S2: 2.00000000 + State 48 Energy: -3.92342564 S2: 6.00000000 + State 49 Energy: -3.91914313 S2: -0.00000000 + State 50 Energy: -3.90883842 S2: -0.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 4 Dimension: 300 + State 1 Energy: -4.28261089 S2: 0.75000000 + State 2 Energy: -4.20542597 S2: 0.75000000 + State 3 Energy: -4.19322775 S2: 0.75000000 + State 4 Energy: -4.18160435 S2: 0.75000000 + State 5 Energy: -4.13763485 S2: 3.75000000 + State 6 Energy: -4.13185832 S2: 3.75000000 + State 7 Energy: -4.10973281 S2: 0.75000000 + State 8 Energy: -4.10952694 S2: 0.75000000 + State 9 Energy: -4.08034435 S2: 0.75000000 + State 10 Energy: -4.07111715 S2: 0.75000000 + State 11 Energy: -4.07038486 S2: 3.75000000 + State 12 Energy: -4.06568722 S2: 3.75000000 + State 13 Energy: -4.05774860 S2: 3.75000000 + State 14 Energy: -4.04235624 S2: 3.75000000 + State 15 Energy: -4.03481105 S2: 0.75000000 + State 16 Energy: -4.03195215 S2: 0.75000000 + State 17 Energy: -4.02687586 S2: 0.75000000 + State 18 Energy: -4.01953788 S2: 0.75000000 + State 19 Energy: -4.01658166 S2: 0.75000000 + State 20 Energy: -4.01265797 S2: 0.75000000 + State 21 Energy: -4.00066244 S2: 0.75000000 + State 22 Energy: -3.99697941 S2: 3.75000000 + State 23 Energy: -3.99389862 S2: 0.75000000 + State 24 Energy: -3.97952340 S2: 0.75000000 + State 25 Energy: -3.97867265 S2: 0.75000000 + State 26 Energy: -3.97680219 S2: 0.75000000 + State 27 Energy: -3.97549549 S2: 3.75000000 + State 28 Energy: -3.97003679 S2: 0.75000000 + State 29 Energy: -3.95990045 S2: 0.75000000 + State 30 Energy: -3.95734319 S2: 3.75000000 + State 31 Energy: -3.95471508 S2: 0.75000000 + State 32 Energy: -3.95201384 S2: 3.75000000 + State 33 Energy: -3.94848348 S2: 3.75000000 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23 Energy: -1.83744096 S2: 2.00000000 + State 24 Energy: -1.79321417 S2: 2.00000000 + State 25 Energy: -1.77847336 S2: 0.00000000 + State 26 Energy: -1.76478239 S2: 0.00000000 + State 27 Energy: -1.76105835 S2: -0.00000000 + State 28 Energy: -1.75486435 S2: -0.00000000 + State 29 Energy: -1.70737861 S2: 2.00000000 + State 30 Energy: -1.68062834 S2: 2.00000000 + State 31 Energy: -1.64414354 S2: 0.00000000 + State 32 Energy: -1.58743211 S2: -0.00000000 + State 33 Energy: -1.58661479 S2: -0.00000000 + State 34 Energy: -1.57247802 S2: 2.00000000 + State 35 Energy: -1.55005044 S2: -0.00000000 + State 36 Energy: -1.50874739 S2: 0.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 3 Dimension: 120 + State 1 Energy: -4.00719907 S2: 2.00000000 + State 2 Energy: -3.99741634 S2: 2.00000000 + State 3 Energy: -3.90973116 S2: 2.00000000 + State 4 Energy: -3.89857425 S2: 2.00000000 + State 5 Energy: -3.89513366 S2: 2.00000000 + State 6 Energy: -3.85902011 S2: 6.00000000 + State 7 Energy: -3.83460060 S2: 2.00000000 + State 8 Energy: -3.83420325 S2: 2.00000000 + State 9 Energy: -3.82226446 S2: 2.00000000 + State 10 Energy: -3.81537614 S2: 2.00000000 + State 11 Energy: -3.80487600 S2: 6.00000000 + State 12 Energy: -3.80081062 S2: 2.00000000 + State 13 Energy: -3.79377357 S2: 2.00000000 + State 14 Energy: -3.78370942 S2: 2.00000000 + State 15 Energy: -3.77049122 S2: 2.00000000 + State 16 Energy: -3.76571384 S2: 6.00000000 + State 17 Energy: -3.75516485 S2: 2.00000000 + State 18 Energy: -3.75233882 S2: 2.00000000 + State 19 Energy: -3.74332985 S2: 2.00000000 + State 20 Energy: -3.73807596 S2: 2.00000000 + State 21 Energy: -3.71964963 S2: 2.00000000 + State 22 Energy: -3.71380577 S2: 2.00000000 + State 23 Energy: -3.71271093 S2: 2.00000000 + State 24 Energy: -3.70989421 S2: 2.00000000 + State 25 Energy: -3.70445880 S2: 2.00000000 + State 26 Energy: -3.68693954 S2: 2.00000000 + State 27 Energy: -3.67927266 S2: 6.00000000 + State 28 Energy: -3.67714940 S2: 2.00000000 + State 29 Energy: 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21 Energy: -3.32463229 S2: 3.75000000 + State 22 Energy: -3.31941728 S2: 0.75000000 + State 23 Energy: -3.31522555 S2: 0.75000000 + State 24 Energy: -3.31505709 S2: 0.75000000 + State 25 Energy: -3.30796019 S2: 0.75000000 + State 26 Energy: -3.30072199 S2: 3.75000000 + State 27 Energy: -3.29349155 S2: 0.75000000 + State 28 Energy: -3.29117333 S2: 3.75000000 + State 29 Energy: -3.27889538 S2: 0.75000000 + State 30 Energy: -3.26946247 S2: 0.75000000 + State 31 Energy: -3.24732391 S2: 0.75000000 + State 32 Energy: -3.24427309 S2: 3.75000000 + State 33 Energy: -3.24030270 S2: 3.75000000 + State 34 Energy: -3.22173598 S2: 0.75000000 + State 35 Energy: -3.21200030 S2: 0.75000000 + State 36 Energy: -3.20998362 S2: 0.75000000 + State 37 Energy: -3.20945000 S2: 0.75000000 + State 38 Energy: -3.20602485 S2: 0.75000000 + State 39 Energy: -3.19637493 S2: 0.75000000 + State 40 Energy: -3.19226889 S2: 0.75000000 + State 41 Energy: -3.18534674 S2: 0.75000000 + State 42 Energy: -3.18216012 S2: 0.75000000 + State 43 Energy: -3.17775827 S2: 0.75000000 + State 44 Energy: -3.17463404 S2: 3.75000000 + State 45 Energy: -3.16758287 S2: 0.75000000 + State 46 Energy: -3.15491195 S2: 3.75000000 + State 47 Energy: -3.14045771 S2: 3.75000000 + State 48 Energy: -3.13510205 S2: 0.75000000 + State 49 Energy: -3.13101440 S2: 3.75000000 + State 50 Energy: -3.12527177 S2: 0.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 2 Dimension: 90 + State 1 Energy: -3.04947170 S2: 0.75000000 + State 2 Energy: -3.03444035 S2: 0.75000000 + State 3 Energy: -2.99638284 S2: 3.75000000 + State 4 Energy: -2.96927310 S2: 0.75000000 + State 5 Energy: -2.96533131 S2: 0.75000000 + State 6 Energy: -2.92962057 S2: 0.75000000 + State 7 Energy: -2.91751359 S2: 0.75000000 + State 8 Energy: -2.88383921 S2: 3.75000000 + State 9 Energy: -2.86551488 S2: 0.75000000 + State 10 Energy: -2.86382878 S2: 0.75000000 + State 11 Energy: -2.85058355 S2: 0.75000000 + State 12 Energy: -2.83263872 S2: 0.75000000 + State 13 Energy: -2.82707425 S2: 0.75000000 + State 14 Energy: -2.81818966 S2: 3.75000000 + State 15 Energy: -2.80845879 S2: 0.75000000 + State 16 Energy: -2.80752327 S2: 3.75000000 + State 17 Energy: -2.79051317 S2: 0.75000000 + State 18 Energy: -2.77983412 S2: 0.75000000 + State 19 Energy: -2.77735355 S2: 3.75000000 + State 20 Energy: -2.77535615 S2: 0.75000000 + State 21 Energy: -2.76423484 S2: 3.75000000 + State 22 Energy: -2.75564249 S2: 0.75000000 + State 23 Energy: -2.74774111 S2: 0.75000000 + State 24 Energy: -2.73628118 S2: 0.75000000 + State 25 Energy: -2.73259070 S2: 3.75000000 + State 26 Energy: -2.72949185 S2: 3.75000000 + State 27 Energy: -2.72791995 S2: 0.75000000 + State 28 Energy: -2.72555083 S2: 0.75000000 + State 29 Energy: -2.71098512 S2: 0.75000000 + State 30 Energy: -2.70556947 S2: 0.75000000 + State 31 Energy: -2.68653102 S2: 0.75000000 + State 32 Energy: -2.68198289 S2: 3.75000000 + State 33 Energy: -2.67521714 S2: 3.75000000 + State 34 Energy: -2.66053428 S2: 0.75000000 + State 35 Energy: -2.65322480 S2: 0.75000000 + State 36 Energy: -2.65218982 S2: 0.75000000 + State 37 Energy: -2.64652350 S2: 0.75000000 + State 38 Energy: -2.64162787 S2: 0.75000000 + State 39 Energy: -2.63546305 S2: 0.75000000 + State 40 Energy: -2.63154588 S2: 0.75000000 + State 41 Energy: -2.62163319 S2: 0.75000000 + State 42 Energy: -2.61160426 S2: 3.75000000 + State 43 Energy: -2.61116785 S2: 0.75000000 + State 44 Energy: -2.60704851 S2: 0.75000000 + State 45 Energy: -2.60212156 S2: 0.75000000 + State 46 Energy: -2.58870489 S2: 3.75000000 + State 47 Energy: -2.56874048 S2: 0.75000000 + State 48 Energy: -2.56796539 S2: 3.75000000 + State 49 Energy: -2.56178683 S2: 0.75000000 + State 50 Energy: -2.55962088 S2: 0.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 1 Dimension: 120 + State 1 Energy: -3.63660146 S2: 2.00000000 + State 2 Energy: -3.61737232 S2: 2.00000000 + State 3 Energy: -3.54193644 S2: 2.00000000 + State 4 Energy: -3.52188510 S2: 2.00000000 + State 5 Energy: -3.51355694 S2: 2.00000000 + State 6 Energy: -3.49557589 S2: 6.00000000 + State 7 Energy: -3.45726721 S2: 2.00000000 + State 8 Energy: -3.45693838 S2: 2.00000000 + State 9 Energy: -3.44007893 S2: 2.00000000 + State 10 Energy: -3.43739155 S2: 2.00000000 + State 11 Energy: -3.43078008 S2: 6.00000000 + State 12 Energy: -3.42513169 S2: 2.00000000 + State 13 Energy: -3.41306833 S2: 2.00000000 + State 14 Energy: -3.40280860 S2: 2.00000000 + State 15 Energy: -3.40186016 S2: 2.00000000 + State 16 Energy: -3.39246855 S2: 6.00000000 + State 17 Energy: -3.37652365 S2: 2.00000000 + State 18 Energy: -3.37484963 S2: 2.00000000 + State 19 Energy: -3.36996723 S2: 2.00000000 + State 20 Energy: -3.35861673 S2: 2.00000000 + State 21 Energy: -3.34642676 S2: 2.00000000 + State 22 Energy: -3.34460150 S2: 2.00000000 + State 23 Energy: -3.33673482 S2: 2.00000000 + State 24 Energy: -3.33146992 S2: 2.00000000 + State 25 Energy: -3.33110617 S2: 2.00000000 + State 26 Energy: -3.30854593 S2: 2.00000000 + State 27 Energy: -3.30759898 S2: 2.00000000 + State 28 Energy: -3.29988922 S2: 6.00000000 + State 29 Energy: -3.29958606 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 5 Dimension: 90 + State 1 Energy: -4.13763485 S2: 3.75000000 + State 2 Energy: -4.13185832 S2: 3.75000000 + State 3 Energy: -4.07038486 S2: 3.75000000 + State 4 Energy: -4.06568722 S2: 3.75000000 + State 5 Energy: -4.05774860 S2: 3.75000000 + State 6 Energy: -4.04235624 S2: 3.75000000 + State 7 Energy: -3.99697941 S2: 3.75000000 + State 8 Energy: -3.97549549 S2: 3.75000000 + State 9 Energy: -3.95734319 S2: 3.75000000 + State 10 Energy: -3.95201384 S2: 3.75000000 + State 11 Energy: -3.94848348 S2: 3.75000000 + State 12 Energy: -3.94216507 S2: 8.75000000 + State 13 Energy: -3.94196546 S2: 8.75000000 + State 14 Energy: -3.93721441 S2: 3.75000000 + State 15 Energy: -3.92924729 S2: 3.75000000 + State 16 Energy: -3.88781884 S2: 3.75000000 + State 17 Energy: -3.88682007 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 3 Dimension: 20 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2.00000000 + State 8 Energy: -2.67305398 S2: 2.00000000 + State 9 Energy: -2.66890071 S2: 2.00000000 + State 10 Energy: -2.63302672 S2: 2.00000000 + State 11 Energy: -2.59348889 S2: 2.00000000 + State 12 Energy: -2.54631033 S2: 2.00000000 + State 13 Energy: -2.46523251 S2: 2.00000000 + State 14 Energy: -2.44050092 S2: 2.00000000 + State 15 Energy: -2.34423180 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 0 Dimension: 15 + State 1 Energy: -3.49557589 S2: 6.00000000 + State 2 Energy: -3.43078008 S2: 6.00000000 + State 3 Energy: -3.39246855 S2: 6.00000000 + State 4 Energy: -3.29988922 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 2 Dimension: 300 + State 1 Energy: -4.09019687 S2: 0.75000000 + State 2 Energy: -4.01798078 S2: 0.75000000 + State 3 Energy: -4.01233006 S2: 0.75000000 + State 4 Energy: -3.98702773 S2: 0.75000000 + State 5 Energy: -3.95868205 S2: 3.75000000 + State 6 Energy: -3.94573245 S2: 3.75000000 + State 7 Energy: -3.91593733 S2: 0.75000000 + State 8 Energy: -3.91293987 S2: 0.75000000 + State 9 Energy: -3.88940976 S2: 0.75000000 + State 10 Energy: -3.88838490 S2: 0.75000000 + State 11 Energy: -3.88118144 S2: 3.75000000 + State 12 Energy: -3.87760397 S2: 3.75000000 + State 13 Energy: -3.87057065 S2: 3.75000000 + State 14 Energy: -3.85258208 S2: 3.75000000 + State 15 Energy: -3.84564729 S2: 0.75000000 + State 16 Energy: -3.84476554 S2: 0.75000000 + State 17 Energy: -3.83813666 S2: 0.75000000 + State 18 Energy: -3.83169924 S2: 0.75000000 + State 19 Energy: -3.82850924 S2: 0.75000000 + State 20 Energy: -3.82816505 S2: 0.75000000 + State 21 Energy: -3.81228885 S2: 0.75000000 + State 22 Energy: -3.80858329 S2: 3.75000000 + State 23 Energy: -3.79879602 S2: 0.75000000 + State 24 Energy: -3.79597687 S2: 0.75000000 + State 25 Energy: -3.79509479 S2: 0.75000000 + State 26 Energy: -3.79381251 S2: 3.75000000 + State 27 Energy: -3.78644218 S2: 0.75000000 + State 28 Energy: -3.78343887 S2: 0.75000000 + State 29 Energy: -3.77079448 S2: 3.75000000 + State 30 Energy: -3.76890960 S2: 0.75000000 + State 31 Energy: -3.76378165 S2: 3.75000000 + State 32 Energy: -3.76142468 S2: 8.75000000 + State 33 Energy: -3.76113523 S2: 8.75000000 + State 34 Energy: -3.76011767 S2: 0.75000000 + State 35 Energy: -3.75826356 S2: 0.75000000 + State 36 Energy: -3.75556908 S2: 3.75000000 + State 37 Energy: -3.75504563 S2: 0.75000000 + State 38 Energy: -3.74686465 S2: 0.75000000 + State 39 Energy: -3.74642689 S2: 0.75000000 + State 40 Energy: -3.74385777 S2: 3.75000000 + State 41 Energy: -3.74005050 S2: 0.75000000 + State 42 Energy: -3.73541616 S2: 3.75000000 + State 43 Energy: -3.73097700 S2: 0.75000000 + State 44 Energy: -3.73066362 S2: 0.75000000 + State 45 Energy: -3.72915171 S2: 0.75000000 + State 46 Energy: -3.71391376 S2: 0.75000000 + State 47 Energy: -3.71153031 S2: 0.75000000 + State 48 Energy: -3.70502669 S2: 0.75000000 + State 49 Energy: -3.70291816 S2: 3.75000000 + State 50 Energy: -3.69986919 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 5 Dimension: 6 + State 1 Energy: -3.76142468 S2: 8.75000000 + State 2 Energy: -3.76113523 S2: 8.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 1 Dimension: 36 + State 1 Energy: -4.05285303 S2: 6.00000000 + State 2 Energy: -4.03054224 S2: 6.00000000 + State 3 Energy: -4.02368965 S2: 6.00000000 + State 4 Energy: -4.01394554 S2: 6.00000000 + State 5 Energy: -3.97312199 S2: 6.00000000 + State 6 Energy: -3.94182863 S2: 6.00000000 + State 7 Energy: -3.92342564 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 6 Dimension: 6 + State 1 Energy: -3.94216507 S2: 8.75000000 + State 2 Energy: -3.94196546 S2: 8.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 3 Dimension: 300 + State 1 Energy: -4.28261089 S2: 0.75000000 + State 2 Energy: -4.20542597 S2: 0.75000000 + State 3 Energy: -4.19322775 S2: 0.75000000 + State 4 Energy: -4.18160435 S2: 0.75000000 + State 5 Energy: -4.13763485 S2: 3.75000000 + State 6 Energy: -4.13185832 S2: 3.75000000 + State 7 Energy: -4.10973281 S2: 0.75000000 + State 8 Energy: -4.10952694 S2: 0.75000000 + State 9 Energy: -4.08034435 S2: 0.75000000 + State 10 Energy: -4.07111715 S2: 0.75000000 + State 11 Energy: -4.07038486 S2: 3.75000000 + State 12 Energy: -4.06568722 S2: 3.75000000 + State 13 Energy: -4.05774860 S2: 3.75000000 + State 14 Energy: -4.04235624 S2: 3.75000000 + State 15 Energy: -4.03481105 S2: 0.75000000 + State 16 Energy: -4.03195215 S2: 0.75000000 + State 17 Energy: -4.02687586 S2: 0.75000000 + State 18 Energy: -4.01953788 S2: 0.75000000 + State 19 Energy: -4.01658166 S2: 0.75000000 + State 20 Energy: -4.01265797 S2: 0.75000000 + State 21 Energy: -4.00066244 S2: 0.75000000 + State 22 Energy: -3.99697941 S2: 3.75000000 + State 23 Energy: -3.99389862 S2: 0.75000000 + State 24 Energy: -3.97952340 S2: 0.75000000 + State 25 Energy: -3.97867265 S2: 0.75000000 + State 26 Energy: -3.97680219 S2: 0.75000000 + State 27 Energy: -3.97549549 S2: 3.75000000 + State 28 Energy: -3.97003679 S2: 0.75000000 + State 29 Energy: -3.95990045 S2: 0.75000000 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#β = 4 Dimension: 225 + State 1 Energy: -4.06959705 S2: 0.00000000 + State 2 Energy: -4.00719907 S2: 2.00000000 + State 3 Energy: -3.99741634 S2: 2.00000000 + State 4 Energy: -3.98505785 S2: -0.00000000 + State 5 Energy: -3.94592836 S2: 0.00000000 + State 6 Energy: -3.90973116 S2: 2.00000000 + State 7 Energy: -3.89857425 S2: 2.00000000 + State 8 Energy: -3.89513366 S2: 2.00000000 + State 9 Energy: -3.89507633 S2: 0.00000000 + State 10 Energy: -3.88423911 S2: 0.00000000 + State 11 Energy: -3.87863987 S2: -0.00000000 + State 12 Energy: -3.86590842 S2: -0.00000000 + State 13 Energy: -3.85902011 S2: 6.00000000 + State 14 Energy: -3.84779776 S2: 0.00000000 + State 15 Energy: -3.83460060 S2: 2.00000000 + State 16 Energy: -3.83420325 S2: 2.00000000 + State 17 Energy: -3.82226446 S2: 2.00000000 + State 18 Energy: -3.81537614 S2: 2.00000000 + State 19 Energy: -3.81504166 S2: 0.00000000 + State 20 Energy: -3.80487600 S2: 6.00000000 + State 21 Energy: -3.80081062 S2: 2.00000000 + State 22 Energy: -3.79607162 S2: -0.00000000 + State 23 Energy: -3.79377357 S2: 2.00000000 + State 24 Energy: -3.78370942 S2: 2.00000000 + State 25 Energy: -3.77049122 S2: 2.00000000 + State 26 Energy: -3.76760468 S2: 0.00000000 + State 27 Energy: -3.76572669 S2: 0.00000000 + State 28 Energy: -3.76571384 S2: 6.00000000 + State 29 Energy: -3.75516485 S2: 2.00000000 + State 30 Energy: -3.75233882 S2: 2.00000000 + State 31 Energy: -3.75201280 S2: -0.00000000 + State 32 Energy: -3.74332985 S2: 2.00000000 + State 33 Energy: -3.73807596 S2: 2.00000000 + State 34 Energy: -3.71964963 S2: 2.00000000 + State 35 Energy: -3.71530669 S2: 0.00000000 + State 36 Energy: -3.71380577 S2: 2.00000000 + State 37 Energy: -3.71271093 S2: 2.00000000 + State 38 Energy: -3.71164831 S2: -0.00000000 + State 39 Energy: -3.70989421 S2: 2.00000000 + State 40 Energy: -3.70617004 S2: -0.00000000 + State 41 Energy: -3.70445880 S2: 2.00000000 + State 42 Energy: -3.68906306 S2: 0.00000000 + State 43 Energy: -3.68843249 S2: 0.00000000 + State 44 Energy: -3.68693954 S2: 2.00000000 + State 45 Energy: -3.68233271 S2: -0.00000000 + State 46 Energy: -3.68013936 S2: -0.00000000 + State 47 Energy: -3.67927266 S2: 6.00000000 + State 48 Energy: -3.67812094 S2: -0.00000000 + State 49 Energy: -3.67714940 S2: 2.00000000 + State 50 Energy: -3.67682537 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 2 Dimension: 90 + State 1 Energy: -4.13763485 S2: 3.75000000 + State 2 Energy: -4.13185832 S2: 3.75000000 + State 3 Energy: -4.07038486 S2: 3.75000000 + State 4 Energy: -4.06568722 S2: 3.75000000 + State 5 Energy: -4.05774860 S2: 3.75000000 + State 6 Energy: -4.04235624 S2: 3.75000000 + State 7 Energy: -3.99697941 S2: 3.75000000 + State 8 Energy: -3.97549549 S2: 3.75000000 + State 9 Energy: -3.95734319 S2: 3.75000000 + State 10 Energy: -3.95201384 S2: 3.75000000 + State 11 Energy: -3.94848348 S2: 3.75000000 + State 12 Energy: -3.94216507 S2: 8.75000000 + State 13 Energy: -3.94196546 S2: 8.75000000 + State 14 Energy: -3.93721441 S2: 3.75000000 + State 15 Energy: -3.92924729 S2: 3.75000000 + State 16 Energy: -3.88781884 S2: 3.75000000 + State 17 Energy: -3.88682007 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 6 Dimension: 20 + State 1 Energy: -3.55278414 S2: 3.75000000 + State 2 Energy: -3.44569190 S2: 3.75000000 + State 3 Energy: -3.38920247 S2: 3.75000000 + State 4 Energy: -3.36375289 S2: 3.75000000 + State 5 Energy: -3.34200253 S2: 3.75000000 + State 6 Energy: -3.32463229 S2: 3.75000000 + State 7 Energy: -3.30072199 S2: 3.75000000 + State 8 Energy: -3.29117333 S2: 3.75000000 + State 9 Energy: -3.24427309 S2: 3.75000000 + State 10 Energy: -3.24030270 S2: 3.75000000 + State 11 Energy: -3.17463404 S2: 3.75000000 + State 12 Energy: -3.15491195 S2: 3.75000000 + State 13 Energy: -3.14045771 S2: 3.75000000 + State 14 Energy: -3.13101440 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 1 Dimension: 6 + State 1 Energy: -3.94216507 S2: 8.75000000 + State 2 Energy: -3.94196546 S2: 8.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 2 Dimension: 15 + State 1 Energy: -3.85902011 S2: 6.00000000 + State 2 Energy: -3.80487600 S2: 6.00000000 + State 3 Energy: -3.76571384 S2: 6.00000000 + State 4 Energy: -3.67927266 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 0 Dimension: 15 + State 1 Energy: -2.23590193 S2: 2.00000000 + State 2 Energy: -2.13959732 S2: 2.00000000 + State 3 Energy: -2.12247419 S2: 2.00000000 + State 4 Energy: -2.03216941 S2: 2.00000000 + State 5 Energy: -1.99858799 S2: 2.00000000 + State 6 Energy: -1.96462871 S2: 2.00000000 + State 7 Energy: -1.94112171 S2: 2.00000000 + State 8 Energy: -1.91802918 S2: 2.00000000 + State 9 Energy: -1.90757033 S2: 2.00000000 + State 10 Energy: -1.87249498 S2: 2.00000000 + State 11 Energy: -1.83744096 S2: 2.00000000 + State 12 Energy: -1.79321417 S2: 2.00000000 + State 13 Energy: -1.70737861 S2: 2.00000000 + State 14 Energy: -1.68062834 S2: 2.00000000 + State 15 Energy: -1.57247802 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 1 Dimension: 90 + State 1 Energy: -3.95868205 S2: 3.75000000 + State 2 Energy: -3.94573245 S2: 3.75000000 + State 3 Energy: -3.88118144 S2: 3.75000000 + State 4 Energy: -3.87760397 S2: 3.75000000 + State 5 Energy: -3.87057065 S2: 3.75000000 + State 6 Energy: -3.85258208 S2: 3.75000000 + State 7 Energy: -3.80858329 S2: 3.75000000 + State 8 Energy: -3.79381251 S2: 3.75000000 + State 9 Energy: -3.77079448 S2: 3.75000000 + State 10 Energy: -3.76378165 S2: 3.75000000 + State 11 Energy: -3.76142468 S2: 8.75000000 + State 12 Energy: -3.76113523 S2: 8.75000000 + State 13 Energy: -3.75556908 S2: 3.75000000 + State 14 Energy: -3.74385777 S2: 3.75000000 + State 15 Energy: -3.73541616 S2: 3.75000000 + State 16 Energy: -3.70291816 S2: 3.75000000 + State 17 Energy: -3.69986919 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 6 Dimension: 6 + State 1 Energy: -2.16516431 S2: 0.75000000 + State 2 Energy: -2.14541053 S2: 0.75000000 + State 3 Energy: -2.02057114 S2: 0.75000000 + State 4 Energy: -1.91352244 S2: 0.75000000 + State 5 Energy: -1.84046579 S2: 0.75000000 + State 6 Energy: -1.80240708 S2: 0.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 5 Dimension: 36 + State 1 Energy: -4.05285303 S2: 6.00000000 + State 2 Energy: -4.03054224 S2: 6.00000000 + State 3 Energy: -4.02368965 S2: 6.00000000 + State 4 Energy: -4.01394554 S2: 6.00000000 + State 5 Energy: -3.97312199 S2: 6.00000000 + State 6 Energy: -3.94182863 S2: 6.00000000 + State 7 Energy: -3.92342564 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 2 Dimension: 225 + State 1 Energy: -4.24377780 S2: 2.00000000 + State 2 Energy: -4.17502636 S2: 2.00000000 + State 3 Energy: -4.15342929 S2: 2.00000000 + State 4 Energy: -4.14416529 S2: 2.00000000 + State 5 Energy: -4.10349984 S2: 2.00000000 + State 6 Energy: -4.10113291 S2: 2.00000000 + State 7 Energy: -4.07583164 S2: 2.00000000 + State 8 Energy: -4.07307443 S2: 2.00000000 + State 9 Energy: -4.05782878 S2: 2.00000000 + State 10 Energy: -4.05725655 S2: 2.00000000 + State 11 Energy: -4.05285303 S2: 6.00000000 + State 12 Energy: -4.04931800 S2: 2.00000000 + State 13 Energy: -4.03054224 S2: 6.00000000 + State 14 Energy: -4.02368965 S2: 6.00000000 + State 15 Energy: -4.01608633 S2: 2.00000000 + State 16 Energy: -4.01394554 S2: 6.00000000 + State 17 Energy: -4.00534777 S2: 2.00000000 + State 18 Energy: -3.98904409 S2: 2.00000000 + State 19 Energy: -3.97312199 S2: 6.00000000 + State 20 Energy: -3.96804132 S2: 2.00000000 + State 21 Energy: -3.96325994 S2: 2.00000000 + State 22 Energy: -3.96180280 S2: 2.00000000 + State 23 Energy: -3.96079196 S2: 2.00000000 + State 24 Energy: -3.95430934 S2: 2.00000000 + State 25 Energy: -3.94182863 S2: 6.00000000 + State 26 Energy: -3.94083422 S2: 2.00000000 + State 27 Energy: -3.92584294 S2: 2.00000000 + State 28 Energy: -3.92512627 S2: 2.00000000 + State 29 Energy: -3.92342564 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 3 Dimension: 300 + State 1 Energy: -4.09019687 S2: 0.75000000 + State 2 Energy: -4.01798078 S2: 0.75000000 + State 3 Energy: -4.01233006 S2: 0.75000000 + State 4 Energy: -3.98702773 S2: 0.75000000 + State 5 Energy: -3.95868205 S2: 3.75000000 + State 6 Energy: -3.94573245 S2: 3.75000000 + State 7 Energy: -3.91593733 S2: 0.75000000 + State 8 Energy: -3.91293987 S2: 0.75000000 + State 9 Energy: -3.88940976 S2: 0.75000000 + State 10 Energy: -3.88838490 S2: 0.75000000 + State 11 Energy: -3.88118144 S2: 3.75000000 + State 12 Energy: -3.87760397 S2: 3.75000000 + State 13 Energy: -3.87057065 S2: 3.75000000 + State 14 Energy: -3.85258208 S2: 3.75000000 + State 15 Energy: -3.84564729 S2: 0.75000000 + State 16 Energy: -3.84476554 S2: 0.75000000 + State 17 Energy: -3.83813666 S2: 0.75000000 + State 18 Energy: -3.83169924 S2: 0.75000000 + State 19 Energy: -3.82850924 S2: 0.75000000 + State 20 Energy: -3.82816505 S2: 0.75000000 + State 21 Energy: -3.81228885 S2: 0.75000000 + State 22 Energy: -3.80858329 S2: 3.75000000 + State 23 Energy: -3.79879602 S2: 0.75000000 + State 24 Energy: -3.79597687 S2: 0.75000000 + State 25 Energy: -3.79509479 S2: 0.75000000 + State 26 Energy: -3.79381251 S2: 3.75000000 + State 27 Energy: -3.78644218 S2: 0.75000000 + State 28 Energy: -3.78343887 S2: 0.75000000 + State 29 Energy: -3.77079448 S2: 3.75000000 + State 30 Energy: -3.76890960 S2: 0.75000000 + State 31 Energy: -3.76378165 S2: 3.75000000 + State 32 Energy: -3.76142468 S2: 8.75000000 + State 33 Energy: -3.76113523 S2: 8.75000000 + State 34 Energy: -3.76011767 S2: 0.75000000 + State 35 Energy: -3.75826356 S2: 0.75000000 + State 36 Energy: -3.75556908 S2: 3.75000000 + State 37 Energy: -3.75504563 S2: 0.75000000 + State 38 Energy: -3.74686465 S2: 0.75000000 + State 39 Energy: -3.74642689 S2: 0.75000000 + State 40 Energy: -3.74385777 S2: 3.75000000 + State 41 Energy: -3.74005050 S2: 0.75000000 + State 42 Energy: -3.73541616 S2: 3.75000000 + State 43 Energy: -3.73097700 S2: 0.75000000 + State 44 Energy: -3.73066362 S2: 0.75000000 + State 45 Energy: -3.72915171 S2: 0.75000000 + State 46 Energy: -3.71391376 S2: 0.75000000 + State 47 Energy: -3.71153031 S2: 0.75000000 + State 48 Energy: -3.70502669 S2: 0.75000000 + State 49 Energy: -3.70291816 S2: 3.75000000 + State 50 Energy: -3.69986919 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 5 Dimension: 120 + State 1 Energy: -4.00719907 S2: 2.00000000 + State 2 Energy: -3.99741634 S2: 2.00000000 + State 3 Energy: -3.90973116 S2: 2.00000000 + State 4 Energy: -3.89857425 S2: 2.00000000 + State 5 Energy: -3.89513366 S2: 2.00000000 + State 6 Energy: -3.85902011 S2: 6.00000000 + State 7 Energy: -3.83460060 S2: 2.00000000 + State 8 Energy: -3.83420325 S2: 2.00000000 + State 9 Energy: -3.82226446 S2: 2.00000000 + State 10 Energy: -3.81537614 S2: 2.00000000 + State 11 Energy: -3.80487600 S2: 6.00000000 + State 12 Energy: -3.80081062 S2: 2.00000000 + State 13 Energy: -3.79377357 S2: 2.00000000 + State 14 Energy: -3.78370942 S2: 2.00000000 + State 15 Energy: -3.77049122 S2: 2.00000000 + State 16 Energy: -3.76571384 S2: 6.00000000 + State 17 Energy: -3.75516485 S2: 2.00000000 + State 18 Energy: -3.75233882 S2: 2.00000000 + State 19 Energy: -3.74332985 S2: 2.00000000 + State 20 Energy: -3.73807596 S2: 2.00000000 + State 21 Energy: -3.71964963 S2: 2.00000000 + State 22 Energy: -3.71380577 S2: 2.00000000 + State 23 Energy: -3.71271093 S2: 2.00000000 + State 24 Energy: -3.70989421 S2: 2.00000000 + State 25 Energy: -3.70445880 S2: 2.00000000 + State 26 Energy: -3.68693954 S2: 2.00000000 + State 27 Energy: -3.67927266 S2: 6.00000000 + State 28 Energy: -3.67714940 S2: 2.00000000 + State 29 Energy: -3.67682537 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 4 Dimension: 225 + State 1 Energy: -4.24377780 S2: 2.00000000 + State 2 Energy: -4.17502636 S2: 2.00000000 + State 3 Energy: -4.15342929 S2: 2.00000000 + State 4 Energy: -4.14416529 S2: 2.00000000 + State 5 Energy: -4.10349984 S2: 2.00000000 + State 6 Energy: -4.10113291 S2: 2.00000000 + State 7 Energy: -4.07583164 S2: 2.00000000 + State 8 Energy: -4.07307443 S2: 2.00000000 + State 9 Energy: -4.05782878 S2: 2.00000000 + State 10 Energy: -4.05725655 S2: 2.00000000 + State 11 Energy: -4.05285303 S2: 6.00000000 + State 12 Energy: -4.04931800 S2: 2.00000000 + State 13 Energy: -4.03054224 S2: 6.00000000 + State 14 Energy: -4.02368965 S2: 6.00000000 + State 15 Energy: -4.01608633 S2: 2.00000000 + State 16 Energy: -4.01394554 S2: 6.00000000 + State 17 Energy: -4.00534777 S2: 2.00000000 + State 18 Energy: -3.98904409 S2: 2.00000000 + State 19 Energy: -3.97312199 S2: 6.00000000 + State 20 Energy: -3.96804132 S2: 2.00000000 + State 21 Energy: -3.96325994 S2: 2.00000000 + State 22 Energy: -3.96180280 S2: 2.00000000 + State 23 Energy: -3.96079196 S2: 2.00000000 + State 24 Energy: -3.95430934 S2: 2.00000000 + State 25 Energy: -3.94182863 S2: 6.00000000 + State 26 Energy: -3.94083422 S2: 2.00000000 + State 27 Energy: -3.92584294 S2: 2.00000000 + State 28 Energy: -3.92512627 S2: 2.00000000 + State 29 Energy: -3.92342564 S2: 6.00000000 +IDX002:DIM4096:007|008|009|010|011|012| + Number of embedded electrons a,b: 3.000000 3.000000 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 0 Dimension: 6 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 1 Dimension: 6 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 1 Dimension: 36 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 2 Dimension: 15 + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 0 Dimension: 15 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 1 Dimension: 90 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 2 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 3 Dimension: 20 + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 0 Dimension: 20 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 2 Dimension: 225 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 3 Dimension: 120 + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 4 Dimension: 15 + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 1 Dimension: 120 + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 0 Dimension: 15 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 2 Dimension: 300 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 3 Dimension: 300 + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 4 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 5 Dimension: 6 + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 1 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 0 Dimension: 6 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 4 Dimension: 225 + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 5 Dimension: 36 + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 6 Dimension: 1 + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 2 Dimension: 225 + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 1 Dimension: 36 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 0 Dimension: 1 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 3 Dimension: 300 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 4 Dimension: 300 + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 5 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 6 Dimension: 6 + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 2 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 1 Dimension: 6 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 4 Dimension: 225 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 5 Dimension: 120 + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 6 Dimension: 15 + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 3 Dimension: 120 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 2 Dimension: 15 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 4 Dimension: 90 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 5 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 6 Dimension: 20 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 3 Dimension: 20 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 5 Dimension: 36 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 6 Dimension: 15 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 4 Dimension: 15 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 5 Dimension: 6 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 6 Dimension: 6 + + + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 3 Dimension: 20 + State 1 Energy: -2.99642556 S2: 3.75000000 + State 2 Energy: -2.88389075 S2: 3.75000000 + State 3 Energy: -2.81824169 S2: 3.75000000 + State 4 Energy: -2.80756315 S2: 3.75000000 + State 5 Energy: -2.77740602 S2: 3.75000000 + State 6 Energy: -2.76427216 S2: 3.75000000 + State 7 Energy: -2.73263532 S2: 3.75000000 + State 8 Energy: -2.72954240 S2: 3.75000000 + State 9 Energy: -2.68201590 S2: 3.75000000 + State 10 Energy: -2.67525323 S2: 3.75000000 + State 11 Energy: -2.61163495 S2: 3.75000000 + State 12 Energy: -2.58875378 S2: 3.75000000 + State 13 Energy: -2.56800499 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 6 Dimension: 15 + State 1 Energy: -2.99078328 S2: 2.00000000 + State 2 Energy: -2.87876340 S2: 2.00000000 + State 3 Energy: -2.87689585 S2: 2.00000000 + State 4 Energy: -2.77454055 S2: 2.00000000 + State 5 Energy: -2.76063685 S2: 2.00000000 + State 6 Energy: -2.71806819 S2: 2.00000000 + State 7 Energy: -2.70607598 S2: 2.00000000 + State 8 Energy: -2.67316686 S2: 2.00000000 + State 9 Energy: -2.66900771 S2: 2.00000000 + State 10 Energy: -2.63314265 S2: 2.00000000 + State 11 Energy: -2.59360598 S2: 2.00000000 + State 12 Energy: -2.54641269 S2: 2.00000000 + State 13 Energy: -2.46533034 S2: 2.00000000 + State 14 Energy: -2.44061143 S2: 2.00000000 + State 15 Energy: -2.34433122 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 4 Dimension: 15 + State 1 Energy: -3.49564146 S2: 6.00000000 + State 2 Energy: -3.43084301 S2: 6.00000000 + State 3 Energy: -3.39251242 S2: 6.00000000 + State 4 Energy: -3.29993663 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 5 Dimension: 36 + State 1 Energy: -2.99078328 S2: 2.00000000 + State 2 Energy: -2.98811633 S2: -0.00000000 + State 3 Energy: -2.96002966 S2: -0.00000000 + State 4 Energy: -2.94922809 S2: 0.00000000 + State 5 Energy: -2.87876340 S2: 2.00000000 + State 6 Energy: -2.87689585 S2: 2.00000000 + State 7 Energy: -2.86113931 S2: -0.00000000 + State 8 Energy: -2.82147414 S2: 0.00000000 + State 9 Energy: -2.77454055 S2: 2.00000000 + State 10 Energy: -2.76063685 S2: 2.00000000 + State 11 Energy: -2.74530002 S2: -0.00000000 + State 12 Energy: -2.74413756 S2: 0.00000000 + State 13 Energy: -2.72401202 S2: 0.00000000 + State 14 Energy: -2.71806819 S2: 2.00000000 + State 15 Energy: -2.70607598 S2: 2.00000000 + State 16 Energy: -2.67316686 S2: 2.00000000 + State 17 Energy: -2.66900771 S2: 2.00000000 + State 18 Energy: -2.66252785 S2: -0.00000000 + State 19 Energy: -2.65035409 S2: 0.00000000 + State 20 Energy: -2.64497046 S2: 0.00000000 + State 21 Energy: -2.63314265 S2: 2.00000000 + State 22 Energy: -2.62939311 S2: -0.00000000 + State 23 Energy: -2.59360598 S2: 2.00000000 + State 24 Energy: -2.54641269 S2: 2.00000000 + State 25 Energy: -2.53400420 S2: 0.00000000 + State 26 Energy: -2.52255359 S2: 0.00000000 + State 27 Energy: -2.50772716 S2: 0.00000000 + State 28 Energy: -2.50767106 S2: 0.00000000 + State 29 Energy: -2.46533034 S2: 2.00000000 + State 30 Energy: -2.44061143 S2: 2.00000000 + State 31 Energy: -2.40112751 S2: 0.00000000 + State 32 Energy: -2.35471641 S2: 0.00000000 + State 33 Energy: -2.34433122 S2: 2.00000000 + State 34 Energy: -2.34133911 S2: -0.00000000 + State 35 Energy: -2.31833920 S2: 0.00000000 + State 36 Energy: -2.27335248 S2: -0.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 1 Dimension: 90 + State 1 Energy: -3.04950878 S2: 0.75000000 + State 2 Energy: -3.03448618 S2: 0.75000000 + State 3 Energy: -2.99642556 S2: 3.75000000 + State 4 Energy: -2.96931005 S2: 0.75000000 + State 5 Energy: -2.96537458 S2: 0.75000000 + State 6 Energy: -2.92967318 S2: 0.75000000 + State 7 Energy: -2.91756062 S2: 0.75000000 + State 8 Energy: -2.88389075 S2: 3.75000000 + State 9 Energy: -2.86555867 S2: 0.75000000 + State 10 Energy: -2.86387049 S2: 0.75000000 + State 11 Energy: -2.85063554 S2: 0.75000000 + State 12 Energy: -2.83268465 S2: 0.75000000 + State 13 Energy: -2.82711889 S2: 0.75000000 + State 14 Energy: -2.81824169 S2: 3.75000000 + State 15 Energy: -2.80851128 S2: 0.75000000 + State 16 Energy: -2.80756315 S2: 3.75000000 + State 17 Energy: -2.79055502 S2: 0.75000000 + State 18 Energy: -2.77986959 S2: 0.75000000 + State 19 Energy: -2.77740602 S2: 3.75000000 + State 20 Energy: -2.77538941 S2: 0.75000000 + State 21 Energy: -2.76427216 S2: 3.75000000 + State 22 Energy: -2.75567867 S2: 0.75000000 + State 23 Energy: -2.74778202 S2: 0.75000000 + State 24 Energy: -2.73632088 S2: 0.75000000 + State 25 Energy: -2.73263532 S2: 3.75000000 + State 26 Energy: -2.72954240 S2: 3.75000000 + State 27 Energy: -2.72797452 S2: 0.75000000 + State 28 Energy: -2.72559644 S2: 0.75000000 + State 29 Energy: -2.71101945 S2: 0.75000000 + State 30 Energy: -2.70562058 S2: 0.75000000 + State 31 Energy: -2.68658048 S2: 0.75000000 + State 32 Energy: -2.68201590 S2: 3.75000000 + State 33 Energy: -2.67525323 S2: 3.75000000 + State 34 Energy: -2.66057346 S2: 0.75000000 + State 35 Energy: -2.65327777 S2: 0.75000000 + State 36 Energy: -2.65222493 S2: 0.75000000 + State 37 Energy: -2.64657721 S2: 0.75000000 + State 38 Energy: -2.64166857 S2: 0.75000000 + State 39 Energy: -2.63550501 S2: 0.75000000 + State 40 Energy: -2.63159203 S2: 0.75000000 + State 41 Energy: -2.62167752 S2: 0.75000000 + State 42 Energy: -2.61163495 S2: 3.75000000 + State 43 Energy: -2.61122615 S2: 0.75000000 + State 44 Energy: -2.60709230 S2: 0.75000000 + State 45 Energy: -2.60217633 S2: 0.75000000 + State 46 Energy: -2.58875378 S2: 3.75000000 + State 47 Energy: -2.56878586 S2: 0.75000000 + State 48 Energy: -2.56800499 S2: 3.75000000 + State 49 Energy: -2.56184424 S2: 0.75000000 + State 50 Energy: -2.55967036 S2: 0.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 5 Dimension: 6 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2.00000000 + State 16 Energy: -3.45699954 S2: 2.00000000 + State 17 Energy: -3.44013358 S2: 2.00000000 + State 18 Energy: -3.43902711 S2: -0.00000000 + State 19 Energy: -3.43745188 S2: 2.00000000 + State 20 Energy: -3.43084301 S2: 6.00000000 + State 21 Energy: -3.42518980 S2: 2.00000000 + State 22 Energy: -3.41766981 S2: 0.00000000 + State 23 Energy: -3.41311905 S2: 2.00000000 + State 24 Energy: -3.40287042 S2: 2.00000000 + State 25 Energy: -3.40192414 S2: 2.00000000 + State 26 Energy: -3.39251242 S2: 6.00000000 + State 27 Energy: -3.38812191 S2: -0.00000000 + State 28 Energy: -3.38212410 S2: -0.00000000 + State 29 Energy: -3.37798723 S2: -0.00000000 + State 30 Energy: -3.37658031 S2: 2.00000000 + State 31 Energy: -3.37490648 S2: 2.00000000 + State 32 Energy: -3.37002551 S2: 2.00000000 + State 33 Energy: -3.35867868 S2: 2.00000000 + State 34 Energy: -3.34648423 S2: 2.00000000 + State 35 Energy: -3.34466036 S2: 2.00000000 + State 36 Energy: -3.33678981 S2: 2.00000000 + State 37 Energy: 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13 Energy: -3.75562884 S2: 3.75000000 + State 14 Energy: -3.74393457 S2: 3.75000000 + State 15 Energy: -3.73549482 S2: 3.75000000 + State 16 Energy: -3.70299270 S2: 3.75000000 + State 17 Energy: -3.69993435 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 6 Dimension: 15 + State 1 Energy: -3.85912666 S2: 6.00000000 + State 2 Energy: -3.80498788 S2: 6.00000000 + State 3 Energy: -3.76581113 S2: 6.00000000 + State 4 Energy: -3.67937287 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400 + State 1 Energy: -4.32404710 S2: 0.00000000 + State 2 Energy: -4.24387115 S2: 2.00000000 + State 3 Energy: -4.17510507 S2: 2.00000000 + State 4 Energy: -4.17179497 S2: -0.00000000 + State 5 Energy: -4.15352857 S2: 2.00000000 + State 6 Energy: -4.14425906 S2: 2.00000000 + State 7 Energy: -4.14032562 S2: -0.00000000 + State 8 Energy: -4.11661019 S2: 0.00000000 + State 9 Energy: -4.11087461 S2: 0.00000000 + State 10 Energy: -4.10358423 S2: 2.00000000 + State 11 Energy: -4.10123035 S2: 2.00000000 + State 12 Energy: -4.08844450 S2: 0.00000000 + State 13 Energy: -4.07627645 S2: -0.00000000 + State 14 Energy: -4.07592051 S2: 2.00000000 + State 15 Energy: -4.07315515 S2: 2.00000000 + State 16 Energy: -4.06023577 S2: -0.00000000 + State 17 Energy: -4.05792252 S2: 2.00000000 + State 18 Energy: -4.05732212 S2: 2.00000000 + State 19 Energy: -4.05293404 S2: 6.00000000 + State 20 Energy: -4.04941551 S2: 2.00000000 + State 21 Energy: -4.04204022 S2: -0.00000000 + State 22 Energy: -4.03153444 S2: 0.00000000 + State 23 Energy: -4.03063194 S2: 6.00000000 + State 24 Energy: -4.02377945 S2: 6.00000000 + State 25 Energy: -4.01616979 S2: 2.00000000 + State 26 Energy: -4.01464184 S2: -0.00000000 + State 27 Energy: -4.01402731 S2: 6.00000000 + State 28 Energy: -4.00544060 S2: 2.00000000 + State 29 Energy: -4.00289473 S2: 0.00000000 + State 30 Energy: -3.99298089 S2: 0.00000000 + State 31 Energy: -3.98998561 S2: 0.00000000 + State 32 Energy: -3.98913276 S2: 2.00000000 + State 33 Energy: 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0.75000000 + State 4 Energy: -4.18171405 S2: 0.75000000 + State 5 Energy: -4.13772766 S2: 3.75000000 + State 6 Energy: -4.13196580 S2: 3.75000000 + State 7 Energy: -4.10983280 S2: 0.75000000 + State 8 Energy: -4.10963864 S2: 0.75000000 + State 9 Energy: -4.08045165 S2: 0.75000000 + State 10 Energy: -4.07121259 S2: 0.75000000 + State 11 Energy: -4.07049578 S2: 3.75000000 + State 12 Energy: -4.06578302 S2: 3.75000000 + State 13 Energy: -4.05784472 S2: 3.75000000 + State 14 Energy: -4.04244608 S2: 3.75000000 + State 15 Energy: -4.03491865 S2: 0.75000000 + State 16 Energy: -4.03205846 S2: 0.75000000 + State 17 Energy: -4.02697221 S2: 0.75000000 + State 18 Energy: -4.01962992 S2: 0.75000000 + State 19 Energy: -4.01667621 S2: 0.75000000 + State 20 Energy: -4.01275833 S2: 0.75000000 + State 21 Energy: -4.00076732 S2: 0.75000000 + State 22 Energy: -3.99708234 S2: 3.75000000 + State 23 Energy: -3.99400320 S2: 0.75000000 + State 24 Energy: -3.97961622 S2: 0.75000000 + State 25 Energy: 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47 Energy: -3.89709677 S2: 0.75000000 + State 48 Energy: -3.89621649 S2: 0.75000000 + State 49 Energy: -3.88791401 S2: 3.75000000 + State 50 Energy: -3.88691661 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 0 Dimension: 6 + State 1 Energy: -3.76144711 S2: 8.75000000 + State 2 Energy: -3.76125873 S2: 8.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 1 Dimension: 36 + State 1 Energy: -2.24034459 S2: 0.00000000 + State 2 Energy: -2.23592974 S2: 2.00000000 + State 3 Energy: -2.20029083 S2: -0.00000000 + State 4 Energy: -2.17436322 S2: 0.00000000 + State 5 Energy: -2.13962242 S2: 2.00000000 + State 6 Energy: -2.12296071 S2: 0.00000000 + State 7 Energy: -2.12250790 S2: 2.00000000 + State 8 Energy: -2.05952859 S2: 0.00000000 + State 9 Energy: -2.03220180 S2: 2.00000000 + State 10 Energy: -2.00223923 S2: -0.00000000 + State 11 Energy: -1.99862878 S2: 2.00000000 + State 12 Energy: -1.99661269 S2: -0.00000000 + State 13 Energy: -1.96465830 S2: 2.00000000 + State 14 Energy: -1.96441897 S2: 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Energy: -1.50876052 S2: -0.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 3 Dimension: 120 + State 1 Energy: -4.00730491 S2: 2.00000000 + State 2 Energy: -3.99753766 S2: 2.00000000 + State 3 Energy: -3.90983921 S2: 2.00000000 + State 4 Energy: -3.89868342 S2: 2.00000000 + State 5 Energy: -3.89525509 S2: 2.00000000 + State 6 Energy: -3.85912666 S2: 6.00000000 + State 7 Energy: -3.83472933 S2: 2.00000000 + State 8 Energy: -3.83430569 S2: 2.00000000 + State 9 Energy: -3.82237340 S2: 2.00000000 + State 10 Energy: -3.81547793 S2: 2.00000000 + State 11 Energy: -3.80498788 S2: 6.00000000 + State 12 Energy: -3.80091688 S2: 2.00000000 + State 13 Energy: -3.79388481 S2: 2.00000000 + State 14 Energy: -3.78381410 S2: 2.00000000 + State 15 Energy: -3.77059729 S2: 2.00000000 + State 16 Energy: -3.76581113 S2: 6.00000000 + State 17 Energy: -3.75528388 S2: 2.00000000 + State 18 Energy: -3.75244497 S2: 2.00000000 + State 19 Energy: -3.74342666 S2: 2.00000000 + State 20 Energy: -3.73818384 S2: 2.00000000 + State 21 Energy: -3.71975936 S2: 2.00000000 + State 22 Energy: -3.71390290 S2: 2.00000000 + State 23 Energy: -3.71281796 S2: 2.00000000 + State 24 Energy: -3.70998919 S2: 2.00000000 + State 25 Energy: -3.70456394 S2: 2.00000000 + State 26 Energy: -3.68705122 S2: 2.00000000 + State 27 Energy: -3.67937287 S2: 6.00000000 + State 28 Energy: -3.67724972 S2: 2.00000000 + State 29 Energy: -3.67693657 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 4 Dimension: 90 + State 1 Energy: -3.61793929 S2: 0.75000000 + State 2 Energy: -3.60987384 S2: 0.75000000 + State 3 Energy: -3.55290171 S2: 3.75000000 + State 4 Energy: -3.52495178 S2: 0.75000000 + State 5 Energy: -3.52274474 S2: 0.75000000 + State 6 Energy: -3.50584045 S2: 0.75000000 + State 7 Energy: -3.48158039 S2: 0.75000000 + State 8 Energy: -3.44581268 S2: 3.75000000 + State 9 Energy: -3.42049471 S2: 0.75000000 + State 10 Energy: -3.41729730 S2: 0.75000000 + State 11 Energy: -3.41578993 S2: 0.75000000 + State 12 Energy: 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34 Energy: -3.22184419 S2: 0.75000000 + State 35 Energy: -3.21210503 S2: 0.75000000 + State 36 Energy: -3.21010781 S2: 0.75000000 + State 37 Energy: -3.20955438 S2: 0.75000000 + State 38 Energy: -3.20613790 S2: 0.75000000 + State 39 Energy: -3.19648619 S2: 0.75000000 + State 40 Energy: -3.19236735 S2: 0.75000000 + State 41 Energy: -3.18546762 S2: 0.75000000 + State 42 Energy: -3.18226392 S2: 0.75000000 + State 43 Energy: -3.17787325 S2: 0.75000000 + State 44 Energy: -3.17472850 S2: 3.75000000 + State 45 Energy: -3.16769367 S2: 0.75000000 + State 46 Energy: -3.15501650 S2: 3.75000000 + State 47 Energy: -3.14056318 S2: 3.75000000 + State 48 Energy: -3.13521219 S2: 0.75000000 + State 49 Energy: -3.13112912 S2: 3.75000000 + State 50 Energy: -3.12538277 S2: 0.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 2 Dimension: 90 + State 1 Energy: -3.04950878 S2: 0.75000000 + State 2 Energy: -3.03448618 S2: 0.75000000 + State 3 Energy: -2.99642556 S2: 3.75000000 + State 4 Energy: -2.96931005 S2: 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48 Energy: -2.56800499 S2: 3.75000000 + State 49 Energy: -2.56184424 S2: 0.75000000 + State 50 Energy: -2.55967036 S2: 0.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 1 Dimension: 120 + State 1 Energy: -3.63665395 S2: 2.00000000 + State 2 Energy: -3.61743592 S2: 2.00000000 + State 3 Energy: -3.54199800 S2: 2.00000000 + State 4 Energy: -3.52194371 S2: 2.00000000 + State 5 Energy: -3.51362426 S2: 2.00000000 + State 6 Energy: -3.49564146 S2: 6.00000000 + State 7 Energy: -3.45732666 S2: 2.00000000 + State 8 Energy: -3.45699954 S2: 2.00000000 + State 9 Energy: -3.44013358 S2: 2.00000000 + State 10 Energy: -3.43745188 S2: 2.00000000 + State 11 Energy: -3.43084301 S2: 6.00000000 + State 12 Energy: -3.42518980 S2: 2.00000000 + State 13 Energy: -3.41311905 S2: 2.00000000 + State 14 Energy: -3.40287042 S2: 2.00000000 + State 15 Energy: -3.40192414 S2: 2.00000000 + State 16 Energy: -3.39251242 S2: 6.00000000 + State 17 Energy: -3.37658031 S2: 2.00000000 + State 18 Energy: -3.37490648 S2: 2.00000000 + State 19 Energy: -3.37002551 S2: 2.00000000 + State 20 Energy: -3.35867868 S2: 2.00000000 + State 21 Energy: -3.34648423 S2: 2.00000000 + State 22 Energy: -3.34466036 S2: 2.00000000 + State 23 Energy: -3.33678981 S2: 2.00000000 + State 24 Energy: -3.33153727 S2: 2.00000000 + State 25 Energy: -3.33115441 S2: 2.00000000 + State 26 Energy: -3.30860966 S2: 2.00000000 + State 27 Energy: -3.30766268 S2: 2.00000000 + State 28 Energy: -3.29993663 S2: 6.00000000 + State 29 Energy: -3.29964055 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 5 Dimension: 90 + State 1 Energy: -4.13772766 S2: 3.75000000 + State 2 Energy: -4.13196580 S2: 3.75000000 + State 3 Energy: -4.07049578 S2: 3.75000000 + State 4 Energy: -4.06578302 S2: 3.75000000 + State 5 Energy: -4.05784472 S2: 3.75000000 + State 6 Energy: -4.04244608 S2: 3.75000000 + State 7 Energy: -3.99708234 S2: 3.75000000 + State 8 Energy: -3.97559442 S2: 3.75000000 + State 9 Energy: -3.95743414 S2: 3.75000000 + State 10 Energy: 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14 Energy: -3.13112912 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 4 Dimension: 15 + State 1 Energy: -2.99078328 S2: 2.00000000 + State 2 Energy: -2.87876340 S2: 2.00000000 + State 3 Energy: -2.87689585 S2: 2.00000000 + State 4 Energy: -2.77454055 S2: 2.00000000 + State 5 Energy: -2.76063685 S2: 2.00000000 + State 6 Energy: -2.71806819 S2: 2.00000000 + State 7 Energy: -2.70607598 S2: 2.00000000 + State 8 Energy: -2.67316686 S2: 2.00000000 + State 9 Energy: -2.66900771 S2: 2.00000000 + State 10 Energy: -2.63314265 S2: 2.00000000 + State 11 Energy: -2.59360598 S2: 2.00000000 + State 12 Energy: -2.54641269 S2: 2.00000000 + State 13 Energy: -2.46533034 S2: 2.00000000 + State 14 Energy: -2.44061143 S2: 2.00000000 + State 15 Energy: -2.34433122 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 0 Dimension: 15 + State 1 Energy: -3.49564146 S2: 6.00000000 + State 2 Energy: -3.43084301 S2: 6.00000000 + State 3 Energy: -3.39251242 S2: 6.00000000 + State 4 Energy: -3.29993663 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 2 Dimension: 300 + State 1 Energy: -4.09027114 S2: 0.75000000 + State 2 Energy: -4.01806130 S2: 0.75000000 + State 3 Energy: -4.01240046 S2: 0.75000000 + State 4 Energy: -3.98710500 S2: 0.75000000 + State 5 Energy: -3.95875551 S2: 3.75000000 + State 6 Energy: -3.94581628 S2: 3.75000000 + State 7 Energy: -3.91602025 S2: 0.75000000 + State 8 Energy: -3.91300059 S2: 0.75000000 + State 9 Energy: -3.88947957 S2: 0.75000000 + State 10 Energy: -3.88846964 S2: 0.75000000 + State 11 Energy: -3.88125132 S2: 3.75000000 + State 12 Energy: -3.87767821 S2: 3.75000000 + State 13 Energy: -3.87064648 S2: 3.75000000 + State 14 Energy: -3.85264314 S2: 3.75000000 + State 15 Energy: -3.84572605 S2: 0.75000000 + State 16 Energy: -3.84483734 S2: 0.75000000 + State 17 Energy: -3.83820645 S2: 0.75000000 + State 18 Energy: -3.83177642 S2: 0.75000000 + State 19 Energy: -3.82857809 S2: 0.75000000 + State 20 Energy: -3.82823961 S2: 0.75000000 + State 21 Energy: 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43 Energy: -3.73105254 S2: 0.75000000 + State 44 Energy: -3.73073159 S2: 0.75000000 + State 45 Energy: -3.72922867 S2: 0.75000000 + State 46 Energy: -3.71398089 S2: 0.75000000 + State 47 Energy: -3.71159836 S2: 0.75000000 + State 48 Energy: -3.70510962 S2: 0.75000000 + State 49 Energy: -3.70299270 S2: 3.75000000 + State 50 Energy: -3.69993435 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 5 Dimension: 6 + State 1 Energy: -3.76144711 S2: 8.75000000 + State 2 Energy: -3.76125873 S2: 8.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 1 Dimension: 36 + State 1 Energy: -4.05293404 S2: 6.00000000 + State 2 Energy: -4.03063194 S2: 6.00000000 + State 3 Energy: -4.02377945 S2: 6.00000000 + State 4 Energy: -4.01402731 S2: 6.00000000 + State 5 Energy: -3.97320947 S2: 6.00000000 + State 6 Energy: -3.94190757 S2: 6.00000000 + State 7 Energy: -3.92349911 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 6 Dimension: 6 + State 1 Energy: -3.94226300 S2: 8.75000000 + State 2 Energy: -3.94205138 S2: 8.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 3 Dimension: 300 + State 1 Energy: -4.28271919 S2: 0.75000000 + State 2 Energy: -4.20553290 S2: 0.75000000 + State 3 Energy: -4.19331879 S2: 0.75000000 + State 4 Energy: -4.18171405 S2: 0.75000000 + State 5 Energy: -4.13772766 S2: 3.75000000 + State 6 Energy: -4.13196580 S2: 3.75000000 + State 7 Energy: -4.10983280 S2: 0.75000000 + State 8 Energy: -4.10963864 S2: 0.75000000 + State 9 Energy: -4.08045165 S2: 0.75000000 + State 10 Energy: -4.07121259 S2: 0.75000000 + State 11 Energy: -4.07049578 S2: 3.75000000 + State 12 Energy: -4.06578302 S2: 3.75000000 + State 13 Energy: -4.05784472 S2: 3.75000000 + State 14 Energy: -4.04244608 S2: 3.75000000 + State 15 Energy: -4.03491865 S2: 0.75000000 + State 16 Energy: -4.03205846 S2: 0.75000000 + State 17 Energy: -4.02697221 S2: 0.75000000 + State 18 Energy: -4.01962992 S2: 0.75000000 + State 19 Energy: -4.01667621 S2: 0.75000000 + State 20 Energy: -4.01275833 S2: 0.75000000 + State 21 Energy: 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43 Energy: -3.92089048 S2: 0.75000000 + State 44 Energy: -3.91506716 S2: 0.75000000 + State 45 Energy: -3.91198288 S2: 0.75000000 + State 46 Energy: -3.90004659 S2: 0.75000000 + State 47 Energy: -3.89709677 S2: 0.75000000 + State 48 Energy: -3.89621649 S2: 0.75000000 + State 49 Energy: -3.88791401 S2: 3.75000000 + State 50 Energy: -3.88691661 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 4 Dimension: 225 + State 1 Energy: -4.06972073 S2: -0.00000000 + State 2 Energy: -4.00730491 S2: 2.00000000 + State 3 Energy: -3.99753766 S2: 2.00000000 + State 4 Energy: -3.98518092 S2: -0.00000000 + State 5 Energy: -3.94603924 S2: 0.00000000 + State 6 Energy: -3.90983921 S2: 2.00000000 + State 7 Energy: -3.89868342 S2: 2.00000000 + State 8 Energy: -3.89525509 S2: 2.00000000 + State 9 Energy: -3.89519426 S2: -0.00000000 + State 10 Energy: -3.88435022 S2: -0.00000000 + State 11 Energy: -3.87872926 S2: -0.00000000 + State 12 Energy: -3.86601430 S2: -0.00000000 + State 13 Energy: -3.85912666 S2: 6.00000000 + State 14 Energy: -3.84791866 S2: -0.00000000 + State 15 Energy: -3.83472933 S2: 2.00000000 + State 16 Energy: -3.83430569 S2: 2.00000000 + State 17 Energy: -3.82237340 S2: 2.00000000 + State 18 Energy: -3.81547793 S2: 2.00000000 + State 19 Energy: -3.81513737 S2: 0.00000000 + State 20 Energy: -3.80498788 S2: 6.00000000 + State 21 Energy: -3.80091688 S2: 2.00000000 + State 22 Energy: -3.79618174 S2: -0.00000000 + State 23 Energy: -3.79388481 S2: 2.00000000 + State 24 Energy: -3.78381410 S2: 2.00000000 + State 25 Energy: -3.77059729 S2: 2.00000000 + State 26 Energy: -3.76771900 S2: 0.00000000 + State 27 Energy: -3.76584830 S2: -0.00000000 + State 28 Energy: -3.76581113 S2: 6.00000000 + State 29 Energy: -3.75528388 S2: 2.00000000 + State 30 Energy: -3.75244497 S2: 2.00000000 + State 31 Energy: -3.75211971 S2: -0.00000000 + State 32 Energy: -3.74342666 S2: 2.00000000 + State 33 Energy: -3.73818384 S2: 2.00000000 + State 34 Energy: -3.71975936 S2: 2.00000000 + State 35 Energy: -3.71542791 S2: 0.00000000 + State 36 Energy: -3.71390290 S2: 2.00000000 + State 37 Energy: -3.71281796 S2: 2.00000000 + State 38 Energy: -3.71176126 S2: -0.00000000 + State 39 Energy: -3.70998919 S2: 2.00000000 + State 40 Energy: -3.70627299 S2: 0.00000000 + State 41 Energy: -3.70456394 S2: 2.00000000 + State 42 Energy: -3.68915723 S2: 0.00000000 + State 43 Energy: -3.68853988 S2: 0.00000000 + State 44 Energy: -3.68705122 S2: 2.00000000 + State 45 Energy: -3.68243416 S2: -0.00000000 + State 46 Energy: -3.68023173 S2: -0.00000000 + State 47 Energy: -3.67937287 S2: 6.00000000 + State 48 Energy: -3.67823757 S2: -0.00000000 + State 49 Energy: -3.67724972 S2: 2.00000000 + State 50 Energy: -3.67693657 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 2 Dimension: 90 + State 1 Energy: -4.13772766 S2: 3.75000000 + State 2 Energy: -4.13196580 S2: 3.75000000 + State 3 Energy: -4.07049578 S2: 3.75000000 + State 4 Energy: -4.06578302 S2: 3.75000000 + State 5 Energy: -4.05784472 S2: 3.75000000 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3.75000000 + State 10 Energy: -3.24039754 S2: 3.75000000 + State 11 Energy: -3.17472850 S2: 3.75000000 + State 12 Energy: -3.15501650 S2: 3.75000000 + State 13 Energy: -3.14056318 S2: 3.75000000 + State 14 Energy: -3.13112912 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 1 Dimension: 6 + State 1 Energy: -3.94226300 S2: 8.75000000 + State 2 Energy: -3.94205138 S2: 8.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 2 Dimension: 15 + State 1 Energy: -3.85912666 S2: 6.00000000 + State 2 Energy: -3.80498788 S2: 6.00000000 + State 3 Energy: -3.76581113 S2: 6.00000000 + State 4 Energy: -3.67937287 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 0 Dimension: 15 + State 1 Energy: -2.23592974 S2: 2.00000000 + State 2 Energy: -2.13962242 S2: 2.00000000 + State 3 Energy: -2.12250790 S2: 2.00000000 + State 4 Energy: -2.03220180 S2: 2.00000000 + State 5 Energy: -1.99862878 S2: 2.00000000 + State 6 Energy: -1.96465830 S2: 2.00000000 + State 7 Energy: -1.94114453 S2: 2.00000000 + State 8 Energy: -1.91806171 S2: 2.00000000 + State 9 Energy: -1.90759616 S2: 2.00000000 + State 10 Energy: -1.87252168 S2: 2.00000000 + State 11 Energy: -1.83748114 S2: 2.00000000 + State 12 Energy: -1.79323681 S2: 2.00000000 + State 13 Energy: -1.70740217 S2: 2.00000000 + State 14 Energy: -1.68067305 S2: 2.00000000 + State 15 Energy: -1.57250317 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 1 Dimension: 90 + State 1 Energy: -3.95875551 S2: 3.75000000 + State 2 Energy: -3.94581628 S2: 3.75000000 + State 3 Energy: -3.88125132 S2: 3.75000000 + State 4 Energy: -3.87767821 S2: 3.75000000 + State 5 Energy: -3.87064648 S2: 3.75000000 + State 6 Energy: -3.85264314 S2: 3.75000000 + State 7 Energy: -3.80865709 S2: 3.75000000 + State 8 Energy: -3.79389342 S2: 3.75000000 + State 9 Energy: -3.77086218 S2: 3.75000000 + State 10 Energy: -3.76385018 S2: 3.75000000 + State 11 Energy: -3.76144711 S2: 8.75000000 + State 12 Energy: -3.76125873 S2: 8.75000000 + State 13 Energy: -3.75562884 S2: 3.75000000 + State 14 Energy: -3.74393457 S2: 3.75000000 + State 15 Energy: -3.73549482 S2: 3.75000000 + State 16 Energy: -3.70299270 S2: 3.75000000 + State 17 Energy: -3.69993435 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 6 Dimension: 6 + State 1 Energy: -2.16528671 S2: 0.75000000 + State 2 Energy: -2.14554466 S2: 0.75000000 + State 3 Energy: -2.02069321 S2: 0.75000000 + State 4 Energy: -1.91364123 S2: 0.75000000 + State 5 Energy: -1.84058468 S2: 0.75000000 + State 6 Energy: -1.80251212 S2: 0.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 5 Dimension: 36 + State 1 Energy: -4.05293404 S2: 6.00000000 + State 2 Energy: -4.03063194 S2: 6.00000000 + State 3 Energy: -4.02377945 S2: 6.00000000 + State 4 Energy: -4.01402731 S2: 6.00000000 + State 5 Energy: -3.97320947 S2: 6.00000000 + State 6 Energy: -3.94190757 S2: 6.00000000 + State 7 Energy: -3.92349911 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 2 Dimension: 225 + State 1 Energy: -4.24387115 S2: 2.00000000 + State 2 Energy: -4.17510507 S2: 2.00000000 + State 3 Energy: -4.15352857 S2: 2.00000000 + State 4 Energy: -4.14425906 S2: 2.00000000 + State 5 Energy: -4.10358423 S2: 2.00000000 + State 6 Energy: -4.10123035 S2: 2.00000000 + State 7 Energy: -4.07592051 S2: 2.00000000 + State 8 Energy: -4.07315515 S2: 2.00000000 + State 9 Energy: -4.05792252 S2: 2.00000000 + State 10 Energy: -4.05732212 S2: 2.00000000 + State 11 Energy: -4.05293404 S2: 6.00000000 + State 12 Energy: -4.04941551 S2: 2.00000000 + State 13 Energy: -4.03063194 S2: 6.00000000 + State 14 Energy: -4.02377945 S2: 6.00000000 + State 15 Energy: -4.01616979 S2: 2.00000000 + State 16 Energy: -4.01402731 S2: 6.00000000 + State 17 Energy: -4.00544060 S2: 2.00000000 + State 18 Energy: -3.98913276 S2: 2.00000000 + State 19 Energy: -3.97320947 S2: 6.00000000 + State 20 Energy: -3.96812568 S2: 2.00000000 + State 21 Energy: -3.96335312 S2: 2.00000000 + State 22 Energy: -3.96189361 S2: 2.00000000 + State 23 Energy: -3.96087106 S2: 2.00000000 + State 24 Energy: -3.95439763 S2: 2.00000000 + State 25 Energy: -3.94190757 S2: 6.00000000 + State 26 Energy: -3.94092296 S2: 2.00000000 + State 27 Energy: -3.92590501 S2: 2.00000000 + State 28 Energy: -3.92522631 S2: 2.00000000 + State 29 Energy: -3.92349911 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 3 Dimension: 300 + State 1 Energy: -4.09027114 S2: 0.75000000 + State 2 Energy: -4.01806130 S2: 0.75000000 + State 3 Energy: -4.01240046 S2: 0.75000000 + State 4 Energy: -3.98710500 S2: 0.75000000 + State 5 Energy: -3.95875551 S2: 3.75000000 + State 6 Energy: -3.94581628 S2: 3.75000000 + State 7 Energy: -3.91602025 S2: 0.75000000 + State 8 Energy: -3.91300059 S2: 0.75000000 + State 9 Energy: -3.88947957 S2: 0.75000000 + State 10 Energy: -3.88846964 S2: 0.75000000 + State 11 Energy: -3.88125132 S2: 3.75000000 + State 12 Energy: -3.87767821 S2: 3.75000000 + State 13 Energy: -3.87064648 S2: 3.75000000 + State 14 Energy: -3.85264314 S2: 3.75000000 + State 15 Energy: -3.84572605 S2: 0.75000000 + State 16 Energy: -3.84483734 S2: 0.75000000 + State 17 Energy: -3.83820645 S2: 0.75000000 + State 18 Energy: -3.83177642 S2: 0.75000000 + State 19 Energy: -3.82857809 S2: 0.75000000 + State 20 Energy: -3.82823961 S2: 0.75000000 + State 21 Energy: -3.81237240 S2: 0.75000000 + State 22 Energy: -3.80865709 S2: 3.75000000 + State 23 Energy: -3.79887145 S2: 0.75000000 + State 24 Energy: -3.79605473 S2: 0.75000000 + State 25 Energy: -3.79517000 S2: 0.75000000 + State 26 Energy: -3.79389342 S2: 3.75000000 + State 27 Energy: -3.78650772 S2: 0.75000000 + State 28 Energy: -3.78351647 S2: 0.75000000 + State 29 Energy: -3.77086218 S2: 3.75000000 + State 30 Energy: -3.76899153 S2: 0.75000000 + State 31 Energy: -3.76385018 S2: 3.75000000 + State 32 Energy: -3.76144711 S2: 8.75000000 + State 33 Energy: -3.76125873 S2: 8.75000000 + State 34 Energy: -3.76020403 S2: 0.75000000 + State 35 Energy: -3.75833424 S2: 0.75000000 + State 36 Energy: -3.75562884 S2: 3.75000000 + State 37 Energy: -3.75512181 S2: 0.75000000 + State 38 Energy: -3.74691617 S2: 0.75000000 + State 39 Energy: -3.74651477 S2: 0.75000000 + State 40 Energy: -3.74393457 S2: 3.75000000 + State 41 Energy: -3.74012270 S2: 0.75000000 + State 42 Energy: -3.73549482 S2: 3.75000000 + State 43 Energy: -3.73105254 S2: 0.75000000 + State 44 Energy: -3.73073159 S2: 0.75000000 + State 45 Energy: -3.72922867 S2: 0.75000000 + State 46 Energy: -3.71398089 S2: 0.75000000 + State 47 Energy: -3.71159836 S2: 0.75000000 + State 48 Energy: -3.70510962 S2: 0.75000000 + State 49 Energy: -3.70299270 S2: 3.75000000 + State 50 Energy: -3.69993435 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 5 Dimension: 120 + State 1 Energy: -4.00730491 S2: 2.00000000 + State 2 Energy: -3.99753766 S2: 2.00000000 + State 3 Energy: -3.90983921 S2: 2.00000000 + State 4 Energy: -3.89868342 S2: 2.00000000 + State 5 Energy: -3.89525509 S2: 2.00000000 + State 6 Energy: -3.85912666 S2: 6.00000000 + State 7 Energy: -3.83472933 S2: 2.00000000 + State 8 Energy: -3.83430569 S2: 2.00000000 + State 9 Energy: -3.82237340 S2: 2.00000000 + State 10 Energy: -3.81547793 S2: 2.00000000 + State 11 Energy: -3.80498788 S2: 6.00000000 + State 12 Energy: -3.80091688 S2: 2.00000000 + State 13 Energy: -3.79388481 S2: 2.00000000 + State 14 Energy: -3.78381410 S2: 2.00000000 + State 15 Energy: -3.77059729 S2: 2.00000000 + State 16 Energy: -3.76581113 S2: 6.00000000 + State 17 Energy: -3.75528388 S2: 2.00000000 + State 18 Energy: -3.75244497 S2: 2.00000000 + State 19 Energy: -3.74342666 S2: 2.00000000 + State 20 Energy: -3.73818384 S2: 2.00000000 + State 21 Energy: -3.71975936 S2: 2.00000000 + State 22 Energy: -3.71390290 S2: 2.00000000 + State 23 Energy: -3.71281796 S2: 2.00000000 + State 24 Energy: -3.70998919 S2: 2.00000000 + State 25 Energy: -3.70456394 S2: 2.00000000 + State 26 Energy: -3.68705122 S2: 2.00000000 + State 27 Energy: -3.67937287 S2: 6.00000000 + State 28 Energy: -3.67724972 S2: 2.00000000 + State 29 Energy: -3.67693657 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 4 Dimension: 225 + State 1 Energy: -4.24387115 S2: 2.00000000 + State 2 Energy: -4.17510507 S2: 2.00000000 + State 3 Energy: -4.15352857 S2: 2.00000000 + State 4 Energy: -4.14425906 S2: 2.00000000 + State 5 Energy: -4.10358423 S2: 2.00000000 + State 6 Energy: -4.10123035 S2: 2.00000000 + State 7 Energy: -4.07592051 S2: 2.00000000 + State 8 Energy: -4.07315515 S2: 2.00000000 + State 9 Energy: -4.05792252 S2: 2.00000000 + State 10 Energy: -4.05732212 S2: 2.00000000 + State 11 Energy: -4.05293404 S2: 6.00000000 + State 12 Energy: -4.04941551 S2: 2.00000000 + State 13 Energy: -4.03063194 S2: 6.00000000 + State 14 Energy: -4.02377945 S2: 6.00000000 + State 15 Energy: -4.01616979 S2: 2.00000000 + State 16 Energy: -4.01402731 S2: 6.00000000 + State 17 Energy: -4.00544060 S2: 2.00000000 + State 18 Energy: -3.98913276 S2: 2.00000000 + State 19 Energy: -3.97320947 S2: 6.00000000 + State 20 Energy: -3.96812568 S2: 2.00000000 + State 21 Energy: -3.96335312 S2: 2.00000000 + State 22 Energy: -3.96189361 S2: 2.00000000 + State 23 Energy: -3.96087106 S2: 2.00000000 + State 24 Energy: -3.95439763 S2: 2.00000000 + State 25 Energy: -3.94190757 S2: 6.00000000 + State 26 Energy: -3.94092296 S2: 2.00000000 + State 27 Energy: -3.92590501 S2: 2.00000000 + State 28 Energy: -3.92522631 S2: 2.00000000 + State 29 Energy: -3.92349911 S2: 6.00000000 + Remove duplicates + Number of terms reduced from 62 to 34 +IDX001:DIM4096:001|002|003|004|005|006| +IDX002:DIM4096:007|008|009|010|011|012| + + -------------------------------------------------- + ---------- State -------------------: 1 + ---------- # Fockspaces -------------------: 7 + ---------- # Configs -------------------: 14182 + -------------------------------------------------- + Printing contributions greater than: 0.001000 + Weight # Configs (α,β)... + ------- --------- ---------- + 1.000 2500 ( 3,3 )( 3,3 ) + Weight Subspaces + ------- ---------- + 1.000 10 1:1 1:1 + + -------------------------------------------------- + + |== BS CI ========================================================= + Solve CI with # variables = 14182 +[ Info: Lanczos eigsolve in iter 1, krylovdim = 10: 1 values converged, normres = (5.80e-07, 1.83e-02, 3.19e-02, 6.56e-02, 5.66e-02, 9.83e-02, 6.49e-02, 8.39e-02, 7.99e-02, 5.81e-02) +[ Info: Lanczos eigsolve in iter 1, krylovdim = 11: 1 values converged, normres = (3.40e-07, 2.72e-02, 1.17e-01, 1.02e-01, 8.36e-02, 4.08e-02, 7.19e-02, 5.40e-02, 5.61e-02, 4.68e-02) +[ Info: Lanczos eigsolve in iter 1, krylovdim = 12: 1 values converged, normres = (1.32e-07, 3.20e-02, 6.98e-02, 2.58e-02, 3.70e-02, 2.74e-02, 6.34e-02, 5.55e-02, 9.39e-02, 1.06e-01) +[ Info: Lanczos eigsolve in iter 1, krylovdim = 13: 1 values converged, normres = (6.46e-08, 4.55e-02, 4.62e-02, 3.00e-02, 9.64e-02, 1.13e-01, 3.74e-02, 4.94e-02, 3.22e-02, 4.00e-02) +[ Info: Lanczos eigsolve in iter 1, krylovdim = 14: 1 values converged, normres = (2.94e-08, 4.24e-02, 2.76e-02, 5.97e-02, 7.75e-02, 3.96e-02, 2.33e-02, 6.29e-02, 9.01e-02, 1.10e-01) +[ Info: Lanczos eigsolve in iter 1, krylovdim = 15: 1 values converged, normres = (1.05e-08, 2.63e-02, 1.56e-02, 5.41e-02, 2.72e-02, 3.23e-02, 7.69e-02, 6.72e-02, 4.28e-02, 2.64e-02) +[ Info: Lanczos eigsolve in iter 1, krylovdim = 16: 1 values converged, normres = (4.40e-09, 1.85e-02, 1.21e-02, 4.94e-02, 2.31e-02, 7.70e-02, 8.55e-02, 2.57e-02, 6.97e-02, 1.01e-01) +[ Info: Lanczos eigsolve in iter 1, krylovdim = 17: 1 values converged, normres = (1.96e-09, 1.56e-02, 1.31e-02, 5.92e-02, 4.53e-02, 8.40e-02, 3.26e-02, 5.69e-02, 6.93e-02, 3.89e-02) +[ Info: Lanczos eigsolve in iter 1, krylovdim = 18: 1 values converged, normres = (7.54e-10, 1.08e-02, 1.25e-02, 4.71e-02, 4.67e-02, 3.09e-02, 2.73e-02, 7.27e-02, 2.64e-02, 5.45e-02) +[ Info: Lanczos eigsolve in iter 1, krylovdim = 19: 1 values converged, normres = (3.04e-10, 8.03e-03, 1.35e-02, 3.86e-02, 4.22e-02, 2.22e-02, 7.49e-02, 6.67e-02, 4.26e-02, 7.31e-02) +[ Info: Lanczos eigsolve in iter 1, krylovdim = 20: 1 values converged, normres = (1.25e-10, 5.74e-03, 1.37e-02, 3.02e-02, 4.06e-02, 2.48e-02, 7.84e-02, 2.78e-02, 6.21e-02, 3.17e-02) +[ Info: Lanczos eigsolve in iter 1, krylovdim = 21: 1 values converged, normres = (7.02e-11, 7.20e-03, 3.00e-02, 4.18e-02, 7.69e-02, 7.12e-02, 5.15e-02, 5.62e-02, 8.99e-02, 4.46e-02) +[ Info: Lanczos eigsolve in iter 1, krylovdim = 22: 1 values converged, normres = (3.18e-11, 1.13e-02, 5.79e-02, 2.10e-02, 4.79e-02, 3.46e-02, 1.69e-02, 5.68e-02, 2.69e-02, 4.33e-02) +[ Info: Lanczos eigsolve in iter 1, krylovdim = 23: 1 values converged, normres = (1.21e-11, 1.38e-02, 3.41e-02, 9.18e-03, 2.34e-02, 2.16e-02, 1.26e-02, 4.91e-02, 2.20e-02, 6.80e-02) +[ Info: Lanczos eigsolve in iter 1, krylovdim = 24: 1 values converged, normres = (4.22e-12, 1.06e-02, 1.69e-02, 5.12e-03, 1.40e-02, 1.78e-02, 1.44e-02, 5.34e-02, 4.22e-02, 6.84e-02) +[ Info: Lanczos eigsolve in iter 1, krylovdim = 25: 1 values converged, normres = (1.56e-12, 6.72e-03, 9.34e-03, 3.34e-03, 9.96e-03, 1.87e-02, 2.74e-02, 5.52e-02, 5.74e-02, 2.92e-02) +[ Info: Lanczos eigsolve in iter 1, krylovdim = 26: 1 values converged, normres = (6.38e-13, 4.65e-03, 6.26e-03, 2.72e-03, 9.21e-03, 3.19e-02, 6.18e-02, 2.68e-02, 5.51e-02, 2.61e-02) +[ Info: Lanczos eigsolve in iter 1, krylovdim = 27: 1 values converged, normres = (2.53e-13, 3.20e-03, 4.34e-03, 2.40e-03, 9.90e-03, 5.71e-02, 3.60e-02, 1.40e-02, 4.86e-02, 4.33e-02) +[ Info: Lanczos eigsolve in iter 1, krylovdim = 28: 1 values converged, normres = (1.15e-13, 2.75e-03, 3.85e-03, 3.03e-03, 1.82e-02, 6.41e-02, 2.21e-02, 1.92e-02, 5.81e-02, 6.08e-02) +[ Info: Lanczos eigsolve in iter 1, krylovdim = 29: 1 values converged, normres = (4.79e-14, 2.23e-03, 3.28e-03, 4.79e-03, 4.44e-02, 3.35e-02, 1.89e-02, 4.30e-02, 3.66e-02, 4.62e-02) +[ Info: Lanczos eigsolve in iter 1, krylovdim = 30: 1 values converged, normres = (1.74e-14, 1.51e-03, 2.36e-03, 1.05e-02, 3.42e-02, 1.16e-02, 1.94e-02, 4.03e-02, 1.46e-02, 3.78e-02) +[ Info: Lanczos eigsolve in iter 2, krylovdim = 18: 1 values converged, normres = (1.74e-14, 1.51e-03, 2.36e-03, 1.05e-02, 3.42e-02, 1.16e-02, 1.94e-02, 4.03e-02, 1.46e-02, 3.78e-02) +[ Info: Lanczos eigsolve in iter 2, krylovdim = 19: 1 values converged, normres = (7.55e-15, 1.09e-03, 1.77e-03, 2.18e-02, 1.68e-02, 7.75e-03, 2.46e-02, 3.72e-02, 1.27e-02, 4.53e-02) +[ Info: Lanczos eigsolve in iter 2, krylovdim = 20: 1 values converged, normres = (2.93e-15, 7.03e-04, 1.20e-03, 1.88e-02, 6.49e-03, 5.80e-03, 3.33e-02, 3.10e-02, 1.66e-02, 5.41e-02) +[ Info: Lanczos eigsolve in iter 2, krylovdim = 21: 1 values converged, normres = (1.29e-15, 5.84e-04, 1.05e-03, 1.96e-02, 4.65e-03, 7.28e-03, 5.88e-02, 2.76e-02, 5.17e-02, 3.04e-02) +[ Info: Lanczos eigsolve in iter 2, krylovdim = 22: 1 values converged, normres = (4.19e-16, 3.29e-04, 6.23e-04, 1.35e-02, 2.72e-03, 7.24e-03, 4.07e-02, 1.48e-02, 2.84e-02, 9.49e-03) +[ Info: Lanczos eigsolve in iter 2, krylovdim = 23: 1 values converged, normres = (1.81e-16, 2.37e-04, 4.67e-04, 1.16e-02, 2.28e-03, 9.29e-03, 3.52e-02, 1.50e-02, 2.80e-02, 1.00e-02) +[ Info: Lanczos eigsolve in iter 2, krylovdim = 24: 1 values converged, normres = (8.16e-17, 1.95e-04, 4.05e-04, 1.22e-02, 2.48e-03, 1.96e-02, 3.52e-02, 2.87e-02, 4.41e-02, 3.51e-02) +[ Info: Lanczos eigsolve in iter 2, krylovdim = 25: 1 values converged, normres = (4.05e-17, 2.11e-04, 4.76e-04, 2.01e-02, 5.12e-03, 5.38e-02, 1.68e-02, 6.44e-02, 2.58e-02, 3.83e-02) +[ Info: Lanczos eigsolve in iter 2, krylovdim = 26: 1 values converged, normres = (1.93e-17, 2.74e-04, 7.41e-04, 4.71e-02, 3.86e-02, 1.11e-02, 8.41e-03, 4.18e-02, 1.39e-02, 2.53e-02) +[ Info: Lanczos eigsolve in iter 2, krylovdim = 27: 1 values converged, normres = (8.52e-18, 3.87e-04, 1.77e-03, 4.37e-02, 1.58e-02, 2.87e-03, 6.47e-03, 2.85e-02, 1.32e-02, 2.62e-02) +[ Info: Lanczos eigsolve in iter 2, krylovdim = 28: 1 values converged, normres = (4.03e-18, 1.03e-03, 3.74e-02, 2.70e-03, 1.11e-02, 2.08e-03, 8.32e-03, 2.96e-02, 3.02e-02, 4.67e-02) +[ Info: Lanczos eigsolve in iter 2, krylovdim = 29: 1 values converged, normres = (1.46e-18, 2.28e-02, 1.93e-03, 6.55e-04, 7.21e-03, 1.45e-03, 1.08e-02, 2.42e-02, 4.24e-02, 1.86e-02) +[ Info: Lanczos eigsolve in iter 2, krylovdim = 30: 1 values converged, normres = (5.51e-19, 1.37e-02, 4.91e-04, 3.39e-04, 4.99e-03, 1.08e-03, 1.28e-02, 1.74e-02, 3.19e-02, 1.05e-02) +[ Info: Lanczos eigsolve in iter 3, krylovdim = 18: 1 values converged, normres = (5.51e-19, 1.37e-02, 4.91e-04, 3.39e-04, 4.99e-03, 1.08e-03, 1.28e-02, 1.74e-02, 3.19e-02, 1.05e-02) +[ Info: Lanczos eigsolve in iter 3, krylovdim = 19: 1 values converged, normres = (2.53e-19, 9.20e-03, 2.84e-04, 2.25e-04, 3.87e-03, 8.81e-04, 1.33e-02, 1.32e-02, 2.71e-02, 9.03e-03) +[ Info: Lanczos eigsolve in iter 3, krylovdim = 20: 1 values converged, normres = (8.12e-20, 4.90e-03, 1.42e-04, 1.23e-04, 2.55e-03, 6.31e-04, 1.20e-02, 8.70e-03, 2.27e-02, 9.77e-03) +[ Info: Lanczos eigsolve in iter 3, krylovdim = 21: 1 values converged, normres = (2.49e-20, 2.19e-03, 6.35e-05, 5.72e-05, 1.33e-03, 3.45e-04, 7.36e-03, 4.78e-03, 1.44e-02, 8.55e-03) +[ Info: Lanczos eigsolve in iter 3, krylovdim = 22: 1 values converged, normres = (1.04e-20, 1.40e-03, 4.09e-05, 3.79e-05, 9.86e-04, 2.69e-04, 6.33e-03, 4.01e-03, 1.40e-02, 1.23e-02) +[ Info: Lanczos eigsolve in iter 3, krylovdim = 23: 1 values converged, normres = (3.83e-21, 8.39e-04, 2.49e-05, 2.39e-05, 7.17e-04, 2.08e-04, 5.64e-03, 3.60e-03, 1.55e-02, 3.08e-02) +[ Info: Lanczos eigsolve in iter 3, krylovdim = 24: 1 values converged, normres = (1.76e-21, 6.39e-04, 1.93e-05, 1.93e-05, 6.82e-04, 2.14e-04, 6.92e-03, 4.60e-03, 2.65e-02, 5.54e-02) +[ Info: Lanczos eigsolve in iter 3, krylovdim = 25: 1 values converged, normres = (1.28e-21, 1.15e-03, 3.66e-05, 4.04e-05, 2.55e-03, 1.23e-03, 1.05e-01, 5.82e-02, 3.22e-02, 3.53e-02) +[ Info: Lanczos eigsolve in iter 3, krylovdim = 26: 1 values converged, normres = (9.68e-22, 1.12e-01, 2.06e-03, 5.41e-05, 4.33e-05, 8.75e-04, 2.34e-04, 5.69e-03, 3.57e-03, 1.49e-02) +[ Info: Lanczos eigsolve in iter 3, krylovdim = 27: 1 values converged, normres = (5.40e-22, 6.05e-02, 5.17e-04, 1.50e-05, 1.39e-05, 4.07e-04, 1.21e-04, 3.61e-03, 2.38e-03, 1.31e-02) +[ Info: Lanczos eigsolve in iter 3, krylovdim = 28: 1 values converged, normres = (2.04e-22, 2.55e-02, 2.37e-04, 7.01e-06, 6.77e-06, 2.28e-04, 7.19e-05, 2.43e-03, 1.68e-03, 1.13e-02) +[ Info: Lanczos eigsolve in iter 3, krylovdim = 29: 1 values converged, normres = (8.20e-23, 1.23e-02, 1.40e-04, 4.22e-06, 4.20e-06, 1.60e-04, 5.29e-05, 2.01e-03, 1.45e-03, 1.18e-02) +[ Info: Lanczos eigsolve in iter 3, krylovdim = 30: 1 values converged, normres = (3.16e-23, 5.79e-03, 8.42e-05, 2.57e-06, 2.64e-06, 1.15e-04, 4.01e-05, 1.75e-03, 1.33e-03, 1.35e-02) +[ Info: Lanczos eigsolve in iter 4, krylovdim = 18: 1 values converged, normres = (3.16e-23, 5.79e-03, 8.42e-05, 2.57e-06, 2.64e-06, 1.15e-04, 4.01e-05, 1.75e-03, 1.33e-03, 1.35e-02) +[ Info: Lanczos eigsolve in iter 4, krylovdim = 19: 1 values converged, normres = (1.56e-23, 3.42e-03, 6.11e-05, 1.89e-06, 1.99e-06, 9.63e-05, 3.54e-05, 1.73e-03, 1.40e-03, 1.71e-02) +[ Info: Lanczos eigsolve in iter 4, krylovdim = 20: 1 values converged, normres = (7.51e-24, 2.14e-03, 5.50e-05, 1.75e-06, 1.94e-06, 1.18e-04, 4.86e-05, 3.31e-03, 3.24e-03, 4.85e-02) +[ Info: Lanczos eigsolve in iter 4, krylovdim = 21: 1 values converged, normres = (3.50e-24, 1.31e-03, 5.36e-05, 1.78e-06, 2.14e-06, 2.19e-04, 1.38e-04, 6.88e-02, 1.19e-02, 4.55e-03) +[ Info: Lanczos eigsolve in iter 4, krylovdim = 22: 1 values converged, normres = (1.51e-24, 7.46e-04, 5.20e-05, 1.83e-06, 2.54e-06, 5.31e-02, 2.92e-03, 1.19e-04, 2.14e-03, 1.40e-03) +[ Info: Lanczos eigsolve in iter 4, krylovdim = 23: 1 values converged, normres = (5.68e-25, 3.56e-04, 3.96e-05, 1.49e-06, 2.46e-06, 3.29e-02, 1.81e-04, 3.94e-05, 1.16e-03, 8.34e-04) +[ Info: Lanczos eigsolve in iter 4, krylovdim = 24: 1 values converged, normres = (2.54e-25, 1.99e-04, 3.22e-05, 1.27e-06, 2.44e-06, 2.49e-02, 1.08e-04, 2.78e-05, 9.96e-04, 7.62e-04) +[ Info: Lanczos eigsolve in iter 4, krylovdim = 25: 1 values converged, normres = (1.26e-25, 1.32e-04, 3.55e-05, 1.51e-06, 3.68e-06, 2.66e-02, 1.10e-04, 3.41e-05, 1.72e-03, 1.54e-03) +[ Info: Lanczos eigsolve in iter 4, krylovdim = 26: 1 values converged, normres = (5.06e-26, 6.97e-05, 3.43e-05, 1.63e-06, 6.82e-06, 2.39e-02, 1.16e-04, 4.98e-05, 2.32e-02, 5.16e-02) +[ Info: Lanczos eigsolve in iter 4, krylovdim = 27: 1 values converged, normres = (1.83e-26, 3.13e-05, 2.38e-05, 1.24e-06, 1.30e-05, 1.56e-02, 9.83e-05, 6.69e-05, 3.28e-02, 1.98e-03) +[ Info: Lanczos eigsolve in iter 4, krylovdim = 28: 1 values converged, normres = (8.63e-27, 1.86e-05, 2.08e-05, 1.16e-06, 7.46e-04, 1.34e-02, 1.16e-04, 1.82e-04, 2.93e-02, 1.28e-03) +[ Info: Lanczos eigsolve in iter 4, krylovdim = 29: 1 values converged, normres = (4.89e-27, 1.43e-05, 2.78e-05, 1.72e-06, 1.81e-02, 1.44e-05, 3.52e-04, 4.40e-02, 1.60e-04, 1.78e-03) +[ Info: Lanczos eigsolve in iter 4, krylovdim = 30: 1 values converged, normres = (4.24e-27, 2.02e-05, 1.04e-01, 2.02e-03, 1.16e-05, 1.34e-05, 7.46e-02, 2.26e-04, 9.53e-05, 6.77e-02) +[ Info: Lanczos eigsolve in iter 5, krylovdim = 18: 1 values converged, normres = (4.24e-27, 2.02e-05, 1.04e-01, 2.02e-03, 1.16e-05, 1.34e-05, 7.46e-02, 2.26e-04, 9.53e-05, 6.77e-02) +[ Info: Lanczos eigsolve in iter 5, krylovdim = 19: 1 values converged, normres = (2.95e-27, 2.72e-05, 8.97e-02, 2.93e-05, 1.42e-06, 1.27e-05, 1.65e-02, 9.12e-05, 7.16e-05, 2.59e-02) +[ Info: Lanczos eigsolve in iter 5, krylovdim = 20: 1 values converged, normres = (1.46e-27, 7.45e-05, 4.77e-02, 1.24e-05, 6.62e-07, 2.08e-05, 7.73e-03, 6.23e-05, 9.12e-05, 1.63e-02) +[ Info: Lanczos eigsolve in iter 5, krylovdim = 21: 1 values converged, normres = (5.05e-28, 1.82e-04, 1.89e-02, 5.74e-06, 3.16e-07, 2.11e-05, 3.75e-03, 3.60e-05, 7.97e-05, 9.27e-03) +[ Info: Lanczos eigsolve in iter 5, krylovdim = 22: 1 values converged, normres = (1.75e-28, 5.10e-04, 7.79e-03, 2.93e-06, 1.64e-07, 1.56e-05, 1.99e-03, 2.17e-05, 6.04e-05, 5.70e-03) +[ Info: Lanczos eigsolve in iter 5, krylovdim = 23: 1 values converged, normres = (6.35e-29, 2.07e-03, 2.70e-03, 1.58e-06, 8.99e-08, 9.82e-06, 1.12e-03, 1.35e-05, 4.26e-05, 3.69e-03) +[ Info: Lanczos eigsolve in iter 5, krylovdim = 24: 1 values converged, normres = (2.14e-29, 1.33e-03, 4.60e-04, 8.38e-07, 4.84e-08, 5.69e-06, 6.19e-04, 8.50e-06, 2.94e-05, 2.43e-03) +[ Info: Lanczos eigsolve in iter 5, krylovdim = 25: 1 values converged, normres = (7.08e-30, 5.35e-04, 1.61e-04, 4.09e-07, 2.39e-08, 2.92e-06, 3.14e-04, 4.78e-06, 1.75e-05, 1.43e-03) +[ Info: Lanczos eigsolve in iter 5, krylovdim = 26: 1 values converged, normres = (2.76e-30, 2.52e-04, 7.43e-05, 2.39e-07, 1.42e-08, 1.78e-06, 1.91e-04, 3.22e-06, 1.24e-05, 1.01e-03) +[ Info: Lanczos eigsolve in iter 5, krylovdim = 27: 1 values converged, normres = (1.03e-30, 1.16e-04, 3.41e-05, 1.44e-07, 8.66e-09, 1.13e-06, 1.21e-04, 2.33e-06, 9.49e-06, 7.78e-04) +[ Info: Lanczos eigsolve in iter 5, krylovdim = 28: 1 values converged, normres = (3.42e-31, 4.69e-05, 1.38e-05, 7.31e-08, 4.48e-09, 5.99e-07, 6.42e-05, 1.40e-06, 6.03e-06, 4.97e-04) +[ Info: Lanczos eigsolve in iter 5, krylovdim = 29: 1 values converged, normres = (1.55e-31, 2.59e-05, 7.59e-06, 5.12e-08, 3.18e-09, 4.39e-07, 4.70e-05, 1.16e-06, 5.26e-06, 4.36e-04) +[ Info: Lanczos eigsolve in iter 5, krylovdim = 30: 6 values converged, normres = (3.92e-32, 8.10e-06, 2.37e-06, 2.09e-08, 1.33e-09, 1.89e-07, 2.03e-05, 5.83e-07, 2.84e-06, 2.38e-04) +[ Info: Lanczos eigsolve in iter 6, krylovdim = 20: 6 values converged, normres = (3.92e-32, 8.10e-06, 2.37e-06, 2.09e-08, 1.33e-09, 1.89e-07, 2.03e-05, 5.83e-07, 2.84e-06, 2.38e-04) +[ Info: Lanczos eigsolve in iter 6, krylovdim = 21: 6 values converged, normres = (2.31e-32, 6.00e-06, 1.76e-06, 2.03e-08, 1.31e-09, 1.93e-07, 2.06e-05, 6.78e-07, 3.50e-06, 2.95e-04) +[ Info: Lanczos eigsolve in iter 6, krylovdim = 22: 6 values converged, normres = (1.09e-32, 3.73e-06, 1.09e-06, 1.91e-08, 1.27e-09, 2.00e-07, 2.14e-05, 9.63e-07, 5.90e-06, 5.09e-04) +[ Info: Lanczos eigsolve in iter 6, krylovdim = 23: 6 values converged, normres = (3.75e-33, 1.65e-06, 4.83e-07, 1.31e-08, 9.07e-10, 1.56e-07, 1.67e-05, 1.45e-06, 2.08e-05, 2.25e-03) +[ Info: Lanczos eigsolve in iter 6, krylovdim = 24: 6 values converged, normres = (1.47e-33, 7.90e-07, 2.32e-07, 8.52e-09, 6.08e-10, 1.11e-07, 1.19e-05, 2.19e-06, 3.10e-02, 1.84e-05) +[ Info: Lanczos eigsolve in iter 6, krylovdim = 25: 8 values converged, normres = (5.44e-34, 3.65e-07, 1.07e-07, 5.33e-09, 3.90e-10, 7.53e-08, 8.10e-06, 4.73e-06, 2.10e-02, 5.98e-06) +[ Info: Lanczos eigsolve in iter 6, krylovdim = 26: 7 values converged, normres = (1.91e-34, 1.55e-07, 4.55e-08, 2.91e-09, 2.17e-10, 4.35e-08, 4.68e-06, 2.53e-05, 1.28e-02, 3.14e-06) +[ Info: Lanczos eigsolve in iter 6, krylovdim = 27: 7 values converged, normres = (6.24e-35, 6.15e-08, 1.80e-08, 1.46e-09, 1.10e-10, 2.28e-08, 2.46e-06, 7.34e-03, 7.34e-06, 1.76e-06) +[ Info: Lanczos eigsolve in iter 6, krylovdim = 28: 7 values converged, normres = (2.01e-35, 2.37e-08, 6.96e-09, 6.90e-10, 5.30e-11, 1.12e-08, 1.21e-06, 3.94e-03, 2.73e-06, 9.67e-07) +[ Info: Lanczos eigsolve in iter 6, krylovdim = 29: 7 values converged, normres = (7.51e-36, 1.07e-08, 3.15e-09, 3.90e-10, 3.04e-11, 6.62e-09, 7.14e-07, 2.56e-03, 1.61e-06, 6.53e-07) +[ Info: Lanczos eigsolve in iter 6, krylovdim = 30: 7 values converged, normres = (3.05e-36, 5.37e-09, 1.58e-09, 2.51e-10, 1.99e-11, 4.47e-09, 4.81e-07, 1.95e-03, 1.18e-06, 5.23e-07) +[ Info: Lanczos eigsolve in iter 7, krylovdim = 20: 7 values converged, normres = (3.05e-36, 5.37e-09, 1.58e-09, 2.51e-10, 1.99e-11, 4.47e-09, 4.81e-07, 1.95e-03, 1.18e-06, 5.23e-07) +[ Info: Lanczos eigsolve in iter 7, krylovdim = 21: 7 values converged, normres = (1.50e-36, 3.08e-09, 9.05e-10, 1.71e-10, 1.36e-11, 3.12e-09, 3.37e-07, 1.46e-03, 8.74e-07, 4.05e-07) +[ Info: Lanczos eigsolve in iter 7, krylovdim = 22: 7 values converged, normres = (6.72e-37, 1.79e-09, 5.24e-10, 1.37e-10, 1.12e-11, 2.67e-09, 2.88e-07, 1.48e-03, 8.75e-07, 4.44e-07) +[ Info: Lanczos eigsolve in iter 7, krylovdim = 23: 7 values converged, normres = (2.27e-37, 7.57e-10, 2.22e-10, 7.99e-11, 6.69e-12, 1.67e-09, 1.81e-07, 1.15e-03, 6.73e-07, 3.87e-07) +[ Info: Lanczos eigsolve in iter 7, krylovdim = 24: 7 values converged, normres = (7.27e-38, 2.97e-10, 8.71e-11, 4.10e-11, 3.49e-12, 9.08e-10, 9.81e-08, 7.47e-04, 4.36e-07, 2.81e-07) +[ Info: Lanczos eigsolve in iter 7, krylovdim = 25: 7 values converged, normres = (2.26e-38, 1.10e-10, 3.24e-11, 1.89e-11, 1.63e-12, 4.35e-10, 4.70e-08, 4.03e-04, 2.36e-07, 1.62e-07) +[ Info: Lanczos eigsolve in iter 7, krylovdim = 26: 7 values converged, normres = (7.94e-39, 4.62e-11, 1.36e-11, 9.63e-12, 8.43e-13, 2.30e-10, 2.49e-08, 2.34e-04, 1.37e-07, 9.87e-08) +[ Info: Lanczos eigsolve in iter 7, krylovdim = 27: 7 values converged, normres = (3.39e-39, 2.42e-11, 7.12e-12, 6.43e-12, 5.71e-13, 1.61e-10, 1.74e-08, 1.83e-04, 1.08e-07, 8.14e-08) +[ Info: Lanczos eigsolve in iter 7, krylovdim = 28: 7 values converged, normres = (1.57e-39, 1.43e-11, 4.20e-12, 5.20e-12, 4.73e-13, 1.39e-10, 1.50e-08, 1.88e-04, 1.11e-07, 9.14e-08) +[ Info: Lanczos eigsolve in iter 7, krylovdim = 29: 7 values converged, normres = (8.79e-40, 1.08e-11, 3.17e-12, 6.38e-12, 6.04e-13, 1.92e-10, 2.08e-08, 4.04e-04, 2.43e-07, 2.70e-07) +[ Info: Lanczos eigsolve in iter 7, krylovdim = 30: 7 values converged, normres = (4.55e-40, 7.71e-12, 2.26e-12, 9.85e-12, 1.04e-12, 4.28e-10, 4.66e-08, 7.70e-02, 1.03e-03, 5.64e-07) +[ Info: Lanczos eigsolve in iter 8, krylovdim = 20: 7 values converged, normres = (4.55e-40, 7.71e-12, 2.26e-12, 9.85e-12, 1.04e-12, 4.28e-10, 4.66e-08, 7.70e-02, 1.03e-03, 5.64e-07) +[ Info: Lanczos eigsolve in iter 8, krylovdim = 21: 5 values converged, normres = (0.00e+00, 4.87e-12, 1.43e-12, 1.55e-11, 2.21e-12, 5.01e-02, 2.12e-08, 1.59e-06, 2.36e-04, 1.36e-07) +[ Info: Lanczos eigsolve in iter 8, krylovdim = 22: 4 values converged, normres = (0.00e+00, 2.44e-12, 7.17e-13, 3.36e-11, 2.94e-02, 8.41e-12, 3.26e-10, 3.49e-08, 1.18e-04, 6.87e-08) +[ Info: Lanczos eigsolve in iter 8, krylovdim = 23: 3 values converged, normres = (0.00e+00, 1.05e-12, 3.10e-13, 1.58e-02, 1.99e-08, 1.23e-12, 1.35e-10, 1.45e-08, 6.84e-05, 3.99e-08) +[ Info: Lanczos eigsolve in iter 8, krylovdim = 24: 3 values converged, normres = (0.00e+00, 4.18e-13, 1.23e-13, 7.69e-03, 3.42e-11, 5.12e-13, 6.43e-11, 6.91e-09, 3.78e-05, 2.22e-08) +[ Info: Lanczos eigsolve in iter 8, krylovdim = 25: 3 values converged, normres = (0.00e+00, 1.89e-13, 5.57e-14, 4.28e-03, 1.55e-11, 2.79e-13, 3.67e-11, 3.95e-09, 2.40e-05, 1.41e-08) +[ Info: Lanczos eigsolve in iter 8, krylovdim = 26: 3 values converged, normres = (0.00e+00, 9.89e-14, 2.91e-14, 2.87e-03, 9.74e-12, 1.89e-13, 2.58e-11, 2.78e-09, 1.92e-05, 1.13e-08) +[ Info: Lanczos eigsolve in iter 8, krylovdim = 27: 3 values converged, normres = (0.00e+00, 5.09e-14, 1.50e-14, 2.06e-03, 6.77e-12, 1.38e-13, 1.99e-11, 2.14e-09, 1.80e-05, 1.07e-08) +[ Info: Lanczos eigsolve in iter 8, krylovdim = 28: 3 values converged, normres = (0.00e+00, 2.41e-14, 7.10e-15, 1.34e-03, 4.37e-12, 9.28e-14, 1.40e-11, 1.51e-09, 1.61e-05, 9.64e-09) +[ Info: Lanczos eigsolve in iter 8, krylovdim = 29: 3 values converged, normres = (0.00e+00, 9.23e-15, 2.71e-15, 6.60e-04, 2.15e-12, 4.66e-14, 7.32e-12, 7.89e-10, 1.01e-05, 6.11e-09) +[ Info: Lanczos eigsolve in iter 8, krylovdim = 30: 3 values converged, normres = (0.00e+00, 3.80e-15, 1.12e-15, 3.22e-04, 1.05e-12, 2.31e-14, 3.71e-12, 4.00e-10, 5.65e-06, 3.42e-09) +[ Info: Lanczos eigsolve in iter 9, krylovdim = 19: 3 values converged, normres = (0.00e+00, 3.80e-15, 1.12e-15, 3.22e-04, 1.05e-12, 2.31e-14, 3.71e-12, 4.00e-10, 5.65e-06, 3.42e-09) +[ Info: Lanczos eigsolve in iter 9, krylovdim = 20: 3 values converged, normres = (0.00e+00, 2.43e-15, 7.14e-16, 2.50e-04, 8.17e-13, 1.82e-14, 2.98e-12, 3.21e-10, 4.96e-06, 3.01e-09) +[ Info: Lanczos eigsolve in iter 9, krylovdim = 21: 3 values converged, normres = (0.00e+00, 1.03e-15, 3.03e-16, 1.38e-04, 4.53e-13, 1.02e-14, 1.74e-12, 1.88e-10, 3.32e-06, 2.03e-09) +[ Info: Lanczos eigsolve in iter 9, krylovdim = 22: 3 values converged, normres = (0.00e+00, 4.62e-16, 1.36e-16, 7.90e-05, 2.61e-13, 6.00e-15, 1.05e-12, 1.13e-10, 2.29e-06, 1.40e-09) +[ Info: Lanczos eigsolve in iter 9, krylovdim = 23: 3 values converged, normres = (0.00e+00, 2.97e-16, 8.76e-17, 6.99e-05, 2.32e-13, 5.46e-15, 9.98e-13, 1.08e-10, 2.62e-06, 1.62e-09) +[ Info: Lanczos eigsolve in iter 9, krylovdim = 24: 3 values converged, normres = (0.00e+00, 2.32e-16, 6.82e-17, 9.65e-05, 3.24e-13, 8.05e-15, 1.64e-12, 1.78e-10, 8.60e-06, 5.48e-09) +[ Info: Lanczos eigsolve in iter 9, krylovdim = 25: 3 values converged, normres = (0.00e+00, 1.41e-16, 4.16e-17, 1.44e-04, 5.02e-13, 1.47e-14, 4.90e-12, 5.34e-10, 6.24e-02, 5.75e-06) +[ Info: Lanczos eigsolve in iter 9, krylovdim = 26: 3 values converged, normres = (0.00e+00, 7.37e-17, 2.17e-17, 2.25e-04, 8.70e-13, 5.47e-14, 3.69e-02, 4.98e-12, 5.27e-10, 2.10e-06) +[ Info: Lanczos eigsolve in iter 9, krylovdim = 27: 3 values converged, normres = (0.00e+00, 3.70e-17, 1.09e-17, 3.62e-04, 1.93e-12, 2.26e-02, 3.57e-14, 1.60e-12, 1.71e-10, 1.29e-06) +[ Info: Lanczos eigsolve in iter 9, krylovdim = 28: 3 values converged, normres = (0.00e+00, 1.89e-17, 5.58e-18, 7.07e-04, 1.48e-02, 1.86e-11, 1.31e-14, 9.26e-13, 9.93e-11, 9.69e-07) +[ Info: Lanczos eigsolve in iter 9, krylovdim = 29: 3 values converged, normres = (0.00e+00, 9.05e-18, 2.67e-18, 1.64e-03, 8.88e-03, 1.65e-12, 6.92e-15, 5.59e-13, 6.00e-11, 7.00e-07) +[ Info: Lanczos eigsolve in iter 9, krylovdim = 30: 3 values converged, normres = (0.00e+00, 2.43e-18, 7.15e-19, 2.15e-03, 2.12e-03, 4.30e-13, 2.25e-15, 1.92e-13, 2.06e-11, 2.76e-07) +[ Info: Lanczos eigsolve in iter 10, krylovdim = 19: 3 values converged, normres = (0.00e+00, 2.43e-18, 7.15e-19, 2.15e-03, 2.12e-03, 4.30e-13, 2.25e-15, 1.92e-13, 2.06e-11, 2.76e-07) +[ Info: Lanczos eigsolve in iter 10, krylovdim = 20: 3 values converged, normres = (0.00e+00, 1.91e-18, 5.63e-19, 2.55e-03, 1.63e-03, 4.17e-13, 2.28e-15, 2.01e-13, 2.16e-11, 3.19e-07) +[ Info: Lanczos eigsolve in iter 10, krylovdim = 21: 3 values converged, normres = (0.00e+00, 8.94e-19, 2.63e-19, 1.86e-03, 8.43e-04, 2.74e-13, 1.58e-15, 1.47e-13, 1.58e-11, 2.94e-07) +[ Info: Lanczos eigsolve in iter 10, krylovdim = 22: 3 values converged, normres = (0.00e+00, 5.88e-19, 1.73e-19, 1.86e-03, 7.16e-04, 2.66e-13, 1.60e-15, 1.60e-13, 1.73e-11, 4.50e-07) +[ Info: Lanczos eigsolve in iter 10, krylovdim = 23: 3 values converged, normres = (0.00e+00, 3.73e-19, 1.10e-19, 1.90e-03, 6.39e-04, 2.66e-13, 1.70e-15, 1.89e-13, 2.04e-11, 1.30e-06) +[ Info: Lanczos eigsolve in iter 10, krylovdim = 24: 3 values converged, normres = (0.00e+00, 1.57e-19, 4.62e-20, 1.36e-03, 4.04e-04, 1.89e-13, 1.32e-15, 1.75e-13, 1.89e-11, 3.52e-02) +[ Info: Lanczos eigsolve in iter 10, krylovdim = 25: 3 values converged, normres = (0.00e+00, 7.13e-20, 2.10e-20, 8.65e-04, 2.46e-04, 1.20e-13, 8.77e-16, 1.31e-13, 1.42e-11, 2.11e-02) +[ Info: Lanczos eigsolve in iter 10, krylovdim = 26: 3 values converged, normres = (0.00e+00, 3.05e-20, 9.01e-21, 4.70e-04, 1.32e-04, 6.54e-14, 4.90e-16, 7.80e-14, 8.45e-12, 1.18e-02) +[ Info: Lanczos eigsolve in iter 10, krylovdim = 27: 3 values converged, normres = (0.00e+00, 1.21e-20, 3.58e-21, 2.41e-04, 6.73e-05, 3.37e-14, 2.58e-16, 4.29e-14, 4.66e-12, 6.53e-03) +[ Info: Lanczos eigsolve in iter 10, krylovdim = 28: 3 values converged, normres = (0.00e+00, 5.92e-21, 0.00e+00, 1.49e-04, 4.16e-05, 2.09e-14, 1.63e-16, 2.80e-14, 3.04e-12, 4.41e-03) +[ Info: Lanczos eigsolve in iter 10, krylovdim = 29: 3 values converged, normres = (0.00e+00, 2.54e-21, 0.00e+00, 8.23e-05, 2.30e-05, 1.16e-14, 9.19e-17, 1.64e-14, 1.78e-12, 2.70e-03) +[ Info: Lanczos eigsolve in iter 10, krylovdim = 30: 3 values converged, normres = (0.00e+00, 1.09e-21, 0.00e+00, 4.32e-05, 1.21e-05, 6.12e-15, 4.91e-17, 8.98e-15, 9.76e-13, 1.54e-03) +[ Info: Lanczos eigsolve in iter 11, krylovdim = 19: 3 values converged, normres = (0.00e+00, 1.09e-21, 0.00e+00, 4.32e-05, 1.21e-05, 6.12e-15, 4.91e-17, 8.98e-15, 9.76e-13, 1.54e-03) +[ Info: Lanczos eigsolve in iter 11, krylovdim = 20: 3 values converged, normres = (0.00e+00, 6.85e-22, 0.00e+00, 3.20e-05, 8.93e-06, 4.54e-15, 3.68e-17, 6.85e-15, 7.44e-13, 1.21e-03) +[ Info: Lanczos eigsolve in iter 11, krylovdim = 21: 3 values converged, normres = (0.00e+00, 2.97e-22, 0.00e+00, 1.85e-05, 5.16e-06, 2.64e-15, 2.18e-17, 4.20e-15, 4.56e-13, 7.85e-04) +[ Info: Lanczos eigsolve in iter 11, krylovdim = 22: 3 values converged, normres = (0.00e+00, 1.32e-22, 0.00e+00, 1.06e-05, 2.96e-06, 1.52e-15, 1.27e-17, 2.54e-15, 2.76e-13, 5.03e-04) +[ Info: Lanczos eigsolve in iter 11, krylovdim = 23: 9 values converged, normres = (0.00e+00, 6.17e-23, 0.00e+00, 6.33e-06, 1.77e-06, 9.14e-16, 7.81e-18, 1.61e-15, 1.75e-13, 3.36e-04) +[ Info: Lanczos eigsolve in iter 11, krylovdim = 24: 9 values converged, normres = (0.00e+00, 3.48e-23, 0.00e+00, 4.82e-06, 1.35e-06, 7.00e-16, 6.11e-18, 1.31e-15, 1.43e-13, 2.94e-04) +[ Info: Lanczos eigsolve in iter 11, krylovdim = 25: 9 values converged, normres = (0.00e+00, 2.07e-23, 0.00e+00, 4.05e-06, 1.14e-06, 5.92e-16, 5.31e-18, 1.20e-15, 1.31e-13, 2.97e-04) +[ Info: Lanczos eigsolve in iter 11, krylovdim = 26: 9 values converged, normres = (0.00e+00, 1.31e-23, 0.00e+00, 4.05e-06, 1.14e-06, 6.00e-16, 5.62e-18, 1.39e-15, 1.52e-13, 4.13e-04) +[ Info: Lanczos eigsolve in iter 11, krylovdim = 27: 9 values converged, normres = (0.00e+00, 7.65e-24, 0.00e+00, 4.24e-06, 1.20e-06, 6.41e-16, 6.46e-18, 1.91e-15, 2.09e-13, 9.91e-04) +[ Info: Lanczos eigsolve in iter 11, krylovdim = 28: 9 values converged, normres = (0.00e+00, 4.20e-24, 0.00e+00, 3.91e-06, 1.11e-06, 6.05e-16, 6.67e-18, 2.60e-15, 2.86e-13, 3.71e-02) +[ Info: Lanczos eigsolve in iter 11, krylovdim = 29: 9 values converged, normres = (0.00e+00, 1.84e-24, 0.00e+00, 2.59e-06, 7.34e-07, 4.08e-16, 4.89e-18, 2.70e-15, 2.99e-13, 2.13e-02) +[ Info: Lanczos eigsolve in iter 11, krylovdim = 30: 9 values converged, normres = (0.00e+00, 8.56e-25, 0.00e+00, 1.62e-06, 4.61e-07, 2.59e-16, 3.25e-18, 2.28e-15, 2.56e-13, 1.30e-02) +[ Info: Lanczos eigsolve in iter 12, krylovdim = 21: 9 values converged, normres = (0.00e+00, 8.56e-25, 0.00e+00, 1.62e-06, 4.61e-07, 2.59e-16, 3.25e-18, 2.28e-15, 2.56e-13, 1.30e-02) +[ Info: Lanczos eigsolve in iter 12, krylovdim = 22: 9 values converged, normres = (0.00e+00, 5.54e-25, 0.00e+00, 1.30e-06, 3.69e-07, 2.08e-16, 2.68e-18, 2.15e-15, 2.41e-13, 1.05e-02) +[ Info: Lanczos eigsolve in iter 12, krylovdim = 23: 9 values converged, normres = (0.00e+00, 3.31e-25, 0.00e+00, 1.14e-06, 3.26e-07, 1.86e-16, 2.49e-18, 2.41e-15, 2.73e-13, 9.89e-03) +[ Info: Lanczos eigsolve in iter 12, krylovdim = 24: 9 values converged, normres = (0.00e+00, 1.97e-25, 0.00e+00, 1.09e-06, 3.09e-07, 1.78e-16, 2.53e-18, 3.18e-15, 3.64e-13, 1.05e-02) +[ Info: Lanczos eigsolve in iter 12, krylovdim = 25: 9 values converged, normres = (0.00e+00, 1.15e-25, 0.00e+00, 9.76e-07, 2.79e-07, 1.63e-16, 2.45e-18, 4.31e-15, 5.03e-13, 1.07e-02) +[ Info: Lanczos eigsolve in iter 12, krylovdim = 26: 9 values converged, normres = (0.00e+00, 5.39e-26, 0.00e+00, 7.45e-07, 2.13e-07, 1.27e-16, 2.05e-18, 6.77e-15, 8.38e-13, 9.62e-03) +[ Info: Lanczos eigsolve in iter 12, krylovdim = 27: 9 values converged, normres = (0.00e+00, 2.44e-26, 0.00e+00, 4.75e-07, 1.36e-07, 8.18e-17, 1.40e-18, 8.94e-15, 1.25e-12, 6.83e-03) +[ Info: Lanczos eigsolve in iter 12, krylovdim = 28: 9 values converged, normres = (0.00e+00, 1.06e-26, 0.00e+00, 2.65e-07, 7.60e-08, 4.59e-17, 8.06e-19, 8.07e-15, 1.31e-12, 4.07e-03) +[ Info: Lanczos eigsolve in iter 12, krylovdim = 29: 9 values converged, normres = (0.00e+00, 5.24e-27, 0.00e+00, 1.72e-07, 4.94e-08, 3.00e-17, 5.39e-19, 7.21e-15, 1.37e-12, 2.82e-03) +[ Info: Lanczos eigsolve in iter 12, krylovdim = 30: 9 values converged, normres = (0.00e+00, 3.12e-27, 0.00e+00, 1.41e-07, 4.05e-08, 2.47e-17, 4.56e-19, 7.57e-15, 1.67e-12, 2.50e-03) +[ Info: Lanczos eigsolve in iter 13, krylovdim = 21: 9 values converged, normres = (0.00e+00, 3.12e-27, 0.00e+00, 1.41e-07, 4.05e-08, 2.47e-17, 4.56e-19, 7.57e-15, 1.67e-12, 2.50e-03) +[ Info: Lanczos eigsolve in iter 13, krylovdim = 22: 9 values converged, normres = (0.00e+00, 2.06e-27, 0.00e+00, 1.11e-07, 3.20e-08, 1.96e-17, 0.00e+00, 6.91e-15, 1.71e-12, 2.05e-03) +[ Info: Lanczos eigsolve in iter 13, krylovdim = 23: 9 values converged, normres = (0.00e+00, 1.50e-27, 0.00e+00, 1.26e-07, 3.63e-08, 2.24e-17, 0.00e+00, 1.04e-14, 3.36e-12, 2.59e-03) +[ Info: Lanczos eigsolve in iter 13, krylovdim = 24: 9 values converged, normres = (0.00e+00, 7.76e-28, 0.00e+00, 1.15e-07, 3.33e-08, 2.09e-17, 0.00e+00, 1.73e-14, 5.75e-11, 2.96e-03) +[ Info: Lanczos eigsolve in iter 13, krylovdim = 25: 8 values converged, normres = (0.00e+00, 3.15e-28, 0.00e+00, 6.87e-08, 1.99e-08, 1.26e-17, 0.00e+00, 2.02e-14, 2.13e-03, 3.88e-12) +[ Info: Lanczos eigsolve in iter 13, krylovdim = 26: 8 values converged, normres = (0.00e+00, 1.27e-28, 0.00e+00, 3.72e-08, 1.08e-08, 6.89e-18, 0.00e+00, 1.80e-14, 1.30e-03, 1.53e-12) +[ Info: Lanczos eigsolve in iter 13, krylovdim = 27: 8 values converged, normres = (0.00e+00, 5.68e-29, 0.00e+00, 2.08e-08, 6.02e-09, 3.87e-18, 0.00e+00, 1.23e-14, 7.73e-04, 8.29e-13) +[ Info: Lanczos eigsolve in iter 13, krylovdim = 28: 8 values converged, normres = (0.00e+00, 2.44e-29, 0.00e+00, 1.15e-08, 3.33e-09, 2.15e-18, 0.00e+00, 7.69e-15, 4.54e-04, 4.69e-13) +[ Info: Lanczos eigsolve in iter 13, krylovdim = 29: 8 values converged, normres = (0.00e+00, 1.01e-29, 0.00e+00, 5.90e-09, 1.71e-09, 1.11e-18, 0.00e+00, 4.23e-15, 2.45e-04, 2.51e-13) +[ Info: Lanczos eigsolve in iter 13, krylovdim = 30: 8 values converged, normres = (0.00e+00, 2.86e-30, 0.00e+00, 1.97e-09, 5.73e-10, 3.72e-19, 0.00e+00, 1.47e-15, 8.47e-05, 8.65e-14) +[ Info: Lanczos eigsolve in iter 14, krylovdim = 21: 8 values converged, normres = (0.00e+00, 2.86e-30, 0.00e+00, 1.97e-09, 5.73e-10, 3.72e-19, 0.00e+00, 1.47e-15, 8.47e-05, 8.65e-14) +[ Info: Lanczos eigsolve in iter 14, krylovdim = 22: 8 values converged, normres = (0.00e+00, 1.70e-30, 0.00e+00, 1.42e-09, 4.12e-10, 2.68e-19, 0.00e+00, 1.09e-15, 6.30e-05, 6.43e-14) +[ Info: Lanczos eigsolve in iter 14, krylovdim = 23: 8 values converged, normres = (0.00e+00, 6.08e-31, 0.00e+00, 6.33e-10, 1.84e-10, 1.20e-19, 0.00e+00, 5.10e-16, 2.94e-05, 3.00e-14) +[ Info: Lanczos eigsolve in iter 14, krylovdim = 24: 8 values converged, normres = (0.00e+00, 3.24e-31, 0.00e+00, 4.17e-10, 1.21e-10, 7.96e-20, 0.00e+00, 3.51e-16, 2.02e-05, 2.07e-14) +[ Info: Lanczos eigsolve in iter 14, krylovdim = 25: 8 values converged, normres = (0.00e+00, 1.72e-31, 0.00e+00, 3.09e-10, 8.99e-11, 5.94e-20, 0.00e+00, 2.80e-16, 1.62e-05, 1.65e-14) +[ Info: Lanczos eigsolve in iter 14, krylovdim = 26: 8 values converged, normres = (0.00e+00, 9.02e-32, 0.00e+00, 2.27e-10, 6.63e-11, 0.00e+00, 0.00e+00, 2.25e-16, 1.30e-05, 1.32e-14) +[ Info: Lanczos eigsolve in iter 14, krylovdim = 27: 8 values converged, normres = (0.00e+00, 5.05e-32, 0.00e+00, 1.80e-10, 5.26e-11, 0.00e+00, 0.00e+00, 1.96e-16, 1.13e-05, 1.16e-14) +[ Info: Lanczos eigsolve in iter 14, krylovdim = 28: 8 values converged, normres = (0.00e+00, 2.74e-32, 0.00e+00, 1.45e-10, 4.24e-11, 0.00e+00, 0.00e+00, 1.79e-16, 1.03e-05, 1.05e-14) +┌ Info: Lanczos eigsolve finished after 14 iterations: +│ * 10 eigenvalues converged +│ * norm of residuals = (0.0, 1.432385190074268e-32, 0.0, 1.0769997303231734e-10, 3.15303794803615e-11, 0.0, 0.0, 1.4918153393148912e-16, 8.609410348239197e-6, 8.814432621531855e-15) +└ * number of operations = 167 + Number of matvecs performed: 167 + Number of subspace restarts: 14 + CI Converged: 10 roots + Residual Norms + State 1 0.0e+00 + State 2 1.4e-32 + State 3 0.0e+00 + State 4 1.1e-10 + State 5 3.2e-11 + State 6 0.0e+00 + State 7 0.0e+00 + State 8 1.5e-16 + State 9 8.6e-06 + State 10 8.8e-15 + + Diagonalization time: 53.825073 seconds + Compute : 0.299969 seconds (31.89 k allocations: 539.382 MiB, 21.50% gc time, 8.72% compilation time) + Root Energy S2 + 1 -11.53111608 0.00000000 + 2 -11.45096809 2.00000000 + 3 -11.45093463 2.00000000 + 4 -11.38219742 2.00000000 + 5 -11.38204209 2.00000000 + 6 -11.38110663 0.00000000 + 7 -11.37749227 0.00000000 + 8 -11.37090721 0.00053610 + 9 -11.37087744 2.00000374 + 10 -11.37082123 5.99946761 + ==================================================================| + + -------------------------------------------------- + ---------- # Fockspaces -------------------: 7 + ---------- # Configs -------------------: 12431 + ---------- Root ---------------------------: 1 + -------------------------------------------------- + Printing contributions greater than: 0.010000 + Weight # configs (full) (α,β)... + ------- --------- --------- ---------- + 1.000 ( 3,3 )( 3,3 ) + 1.000 1 1 1:1 1:1 + 0.026 2304 2401 2:50 2:50 + --------- ---------- + -------------------------------------------------- + + + -------------------------------------------------- + ---------- # Fockspaces -------------------: 7 + ---------- # Configs -------------------: 12431 + ---------- Root ---------------------------: 1 + -------------------------------------------------- + Printing contributions greater than: 0.010000 + Weight # configs (full) (α,β)... + ------- --------- --------- ---------- + 0.428 ( 3,3 )( 3,3 ) + 0.029 10 49 2:50 1:1 + 0.028 10 49 1:1 2:50 + 0.426 2304 2401 2:50 2:50 + --------- ---------- + 0.421 ( 4,3 )( 2,3 ) + 0.421 2162 2500 1:50 1:50 + --------- ---------- + 0.419 ( 2,3 )( 4,3 ) + 0.419 2162 2500 1:50 1:50 + --------- ---------- + 0.421 ( 3,4 )( 3,2 ) + 0.421 2162 2500 1:50 1:50 + --------- ---------- + 0.414 ( 3,2 )( 3,4 ) + 0.414 2162 2500 1:50 1:50 + --------- ---------- + 0.243 ( 4,2 )( 2,4 ) + 0.243 729 841 1:29 1:29 + --------- ---------- + 0.237 ( 2,4 )( 4,2 ) + 0.237 729 841 1:29 1:29 + --------- ---------- + -------------------------------------------------- + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000048 seconds (177 allocations: 10.094 KiB) + Number of tasks: 31 + Compute matrix-vector: 9.686578 seconds (19.20 M allocations: 8.204 GiB, 2.22% gc time, 46.28% compilation time) + Now collect thread results : 0.008479 seconds (4.39 k allocations: 323.713 KiB, 99.49% compilation time) + Compressing final σ vector: + Iter: 1 12505 → 12478 + Iter: 2 12478 → 12478 + |== BST CI ======================================================== + Solve CI with # variables: 12478 + Cache Hamiltonian: 3.286280 seconds (1.38 M allocations: 4.110 GiB, 2.62% gc time, 36.46% compilation time) + Iter: 1 SS: 10 E: -10.87868195 -10.84498755 -10.81282022 -10.78375820 -10.77875675 -10.77351339 -10.76236245 -10.74367334 -10.73344812 -10.72041596 R: 1.6e-01 1.3e-01 1.4e-01 1.2e-01 1.3e-01 1.2e-01 1.1e-01 1.1e-01 1.1e-01 1.0e-01 LinDep: 4.9e-15* + Iter: 2 SS: 20 E: -11.06040634 -10.99715759 -10.98417268 -10.95376717 -10.93160907 -10.92580549 -10.90788097 -10.89434535 -10.88114502 -10.86375778 R: 1.4e-01 1.2e-01 1.2e-01 1.3e-01 1.1e-01 1.1e-01 1.1e-01 1.1e-01 1.0e-01 9.9e-02 LinDep: 5.1e-15* + Iter: 3 SS: 30 E: -11.16471651 -11.09707175 -11.09271602 -11.06239368 -11.03049799 -11.02234810 -10.99934160 -10.98767891 -10.97307433 -10.95221983 R: 1.2e-01 1.1e-01 1.1e-01 1.1e-01 9.9e-02 9.5e-02 9.8e-02 9.7e-02 9.7e-02 8.8e-02 LinDep: 8.4e-15* + Iter: 4 SS: 40 E: -11.22932939 -11.15442396 -11.15120479 -11.13208901 -11.09345361 -11.08651376 -11.07129760 -11.05378225 -11.04308360 -11.01788938 R: 9.2e-02 8.9e-02 8.5e-02 9.2e-02 8.6e-02 8.7e-02 9.0e-02 8.7e-02 8.6e-02 8.5e-02 LinDep: 4.4e-15* + Iter: 5 SS: 50 E: -11.27683095 -11.20423569 -11.19934828 -11.18513215 -11.14594732 -11.13652467 -11.12471304 -11.11842695 -11.09753401 -11.09009426 R: 8.9e-02 8.4e-02 7.9e-02 8.1e-02 8.0e-02 7.4e-02 9.1e-02 9.6e-02 8.3e-02 7.8e-02 LinDep: 1.2e-14* + Iter: 6 SS: 60 E: -11.31384971 -11.25168916 -11.23390137 -11.22549379 -11.20733706 -11.18806383 -11.17222772 -11.16959501 -11.15639857 -11.13866604 R: 6.6e-02 1.4e-01 9.9e-02 8.1e-02 1.2e-01 9.4e-02 8.6e-02 7.6e-02 9.4e-02 9.4e-02 LinDep: 1.9e-14* + Iter: 7 SS: 70 E: -11.44568765 -11.36034906 -11.32934315 -11.30472853 -11.25357580 -11.24254521 -11.23084453 -11.22045269 -11.20948932 -11.18467766 R: 1.6e-01 1.8e-01 6.6e-02 1.8e-01 6.7e-02 5.3e-02 5.5e-02 7.8e-02 1.1e-01 6.2e-02 LinDep: 5.5e-14* + Iter: 8 SS: 80 E: -11.51632431 -11.43744375 -11.41765211 -11.33830965 -11.30991859 -11.28320763 -11.25643753 -11.24846274 -11.24590252 -11.22675891 R: 7.4e-02 6.6e-02 9.9e-02 3.0e-02 1.2e-01 9.2e-02 6.0e-02 7.0e-02 5.4e-02 1.1e-01 LinDep: 3.2e-14* + Iter: 9 SS: 90 E: -11.52845076 -11.44773944 -11.44489938 -11.35980707 -11.34380718 -11.34018645 -11.32128154 -11.29447108 -11.28232137 -11.25492625 R: 2.9e-02 2.7e-02 4.4e-02 6.7e-02 7.2e-02 3.6e-02 1.0e-01 1.1e-01 9.2e-02 5.2e-02 LinDep: 2.6e-14* + Iter: 10 SS: 100 E: -11.53068182 -11.45015929 -11.44995784 -11.37499126 -11.36414788 -11.36029051 -11.34972070 -11.33787827 -11.32803256 -11.28945680 R: 1.3e-02 1.5e-02 1.7e-02 3.6e-02 5.1e-02 4.9e-02 6.7e-02 3.8e-02 8.3e-02 1.0e-01 LinDep: 4.0e-14* + Iter: 11 SS: 110 E: -11.53107118 -11.45081360 -11.45073896 -11.37914799 -11.37437467 -11.36909115 -11.36547655 -11.35779823 -11.33926321 -11.33561445 R: 4.4e-03 6.7e-03 7.6e-03 1.9e-02 3.3e-02 3.3e-02 3.7e-02 4.7e-02 1.8e-02 5.6e-02 LinDep: 3.8e-14* + Iter: 12 SS: 120 E: -11.53111136 -11.45093498 -11.45089088 -11.38062385 -11.37858787 -11.37407918 -11.36982396 -11.36599692 -11.35176057 -11.34517630 R: 1.4e-03 3.0e-03 3.2e-03 1.4e-02 2.1e-02 2.7e-02 1.9e-02 3.2e-02 5.9e-02 3.7e-02 LinDep: 5.0e-14* + Iter: 13 SS: 120 E: -11.53111558 -11.45095667 -11.45091901 -11.38142491 -11.38031211 -11.37731838 -11.37188478 -11.37003554 -11.36489970 -11.35026655 R: 4.6e-04 1.1e-03 1.5e-03 9.7e-03 1.4e-02 2.1e-02 2.3e-02 1.7e-02 3.5e-02 2.3e-02 LinDep: 2.3e-14* + Iter: 14 SS: 120 E: -11.53111602 -11.45095969 -11.45092534 -11.38179006 -11.38100456 -11.37936295 -11.37498755 -11.37069585 -11.36914142 -11.35294301 R: 1.6e-04 4.2e-04 6.6e-04 6.2e-03 8.8e-03 1.8e-02 2.1e-02 6.4e-03 2.0e-02 2.0e-02 LinDep: 5.2e-13* + Iter: 15 SS: 120 E: -11.53111608 -11.45096015 -11.45092646 -11.38194342 -11.38144682 -11.38057944 -11.37666550 -11.37082764 -11.37038254 -11.35453255 R: 5.6e-05 1.8e-04 3.0e-04 4.7e-03 9.3e-03 1.1e-02 1.3e-02 3.5e-03 1.0e-02 1.3e-02 LinDep: 8.2e-13* + Iter: 16 SS: 120 E: -11.53111608 -11.45096023 -11.45092669 -11.38204975 -11.38182186 -11.38095188 -11.37724349 -11.37086776 -11.37070944 -11.35515194 R: 1.7e-05 7.6e-05 1.2e-04 4.0e-03 6.7e-03 5.7e-03 7.3e-03 2.1e-03 5.4e-03 8.1e-03 LinDep: 5.8e-13* + Iter: 17 SS: 120 E: -11.53111608* -11.45096024 -11.45092672 -11.38211664 -11.38195210 -11.38104655 -11.37740235 -11.37088331 -11.37079724 -11.35536960 R: 5.1e-06* 3.1e-05 4.6e-05 3.0e-03 3.4e-03 2.9e-03 3.9e-03 1.4e-03 2.9e-03 5.0e-03 LinDep: 1.4e-13* + Iter: 18 SS: 120 E: -11.53111608* -11.45096025 -11.45092673 -11.38214661 -11.38198286 -11.38107066 -11.37744752 -11.37089015 -11.37082147 -11.35546630 R: 1.7e-06* 1.5e-05 2.0e-05 1.8e-03 1.7e-03 1.6e-03 2.1e-03 9.5e-04 1.4e-03 3.9e-03 LinDep: 8.9e-14* + Iter: 19 SS: 120 E: -11.53111608* -11.45096025* -11.45092673* -11.38215673 -11.38199138 -11.38107937 -11.37745996 -11.37089319 -11.37082745 -11.35553818 R: 6.8e-07* 7.7e-06* 9.0e-06* 1.2e-03 1.1e-03 1.1e-03 1.3e-03 6.7e-04 8.4e-04 3.9e-03 LinDep: 3.2e-13* + Iter: 20 SS: 120 E: -11.53111608* -11.45096025* -11.45092673* -11.38216139 -11.38199501 -11.38108373 -11.37746535 -11.37089473 -11.37082981 -11.35561054 R: 2.8e-07* 3.5e-06* 4.3e-06* 8.1e-04 7.2e-04 7.8e-04 9.1e-04 4.8e-04 6.0e-04 3.7e-03 LinDep: 9.8e-14* + Iter: 21 SS: 120 E: -11.53111608* -11.45096025* -11.45092673* -11.38216367 -11.38199674 -11.38108569 -11.37746819 -11.37089550 -11.37083113 -11.35566469 R: 1.2e-07* 1.7e-06* 2.2e-06* 5.8e-04 5.0e-04 5.0e-04 6.4e-04 3.4e-04 4.7e-04 2.9e-03 LinDep: 3.2e-13* + Iter: 22 SS: 120 E: -11.53111608* -11.45096025* -11.45092673* -11.38216473 -11.38199749 -11.38108638 -11.37746942 -11.37089589 -11.37083194 -11.35806843 R: 4.7e-08* 8.3e-07* 1.1e-06* 3.5e-04 3.0e-04 2.6e-04 3.8e-04 2.3e-04 3.5e-04 5.8e-02 LinDep: 5.2e-13* + Iter: 23 SS: 120 E: -11.53111608* -11.45096025* -11.45092673* -11.38216505 -11.38199771 -11.38108655 -11.37746981 -11.37089607 -11.37083237 -11.36750046 R: 1.9e-08* 3.7e-07* 4.8e-07* 1.8e-04 1.5e-04 1.3e-04 2.1e-04 1.9e-04 2.9e-04 3.2e-02 LinDep: 8.1e-13* + Iter: 24 SS: 120 E: -11.53111608* -11.45096025* -11.45092673* -11.38216513 -11.38199776 -11.38108659 -11.37746993 -11.37089634 -11.37083306 -11.37008956 R: 7.1e-09* 1.6e-07* 2.2e-07* 9.0e-05 7.6e-05 6.9e-05 1.1e-04 3.2e-04 5.2e-04 1.6e-02 LinDep: 7.4e-13* + Iter: 25 SS: 120 E: -11.53111608* -11.45096025* -11.45092673* -11.38216515 -11.38199778 -11.38108660 -11.37746996 -11.37089732 -11.37083630 -11.37068928 R: 2.7e-09* 6.8e-08* 9.7e-08* 4.3e-05 3.9e-05 3.6e-05 5.8e-05 6.3e-04 1.3e-03 7.6e-03 LinDep: 1.6e-13* + Iter: 26 SS: 120 E: -11.53111608* -11.45096025* -11.45092673* -11.38216515 -11.38199778 -11.38108661 -11.37746996 -11.37090025 -11.37085418 -11.37080719 R: 1.0e-09* 3.4e-08* 4.5e-08* 2.1e-05 2.0e-05 1.8e-05 2.8e-05 9.6e-04 2.4e-03 2.7e-03 LinDep: 3.6e-13* + Iter: 27 SS: 120 E: -11.53111608* -11.45096025* -11.45092673* -11.38216515 -11.38199778 -11.38108661* -11.37746997 -11.37090421 -11.37087127 -11.37081895 R: 3.9e-10* 2.6e-08* 2.9e-08* 1.0e-05 1.0e-05 8.9e-06* 1.4e-05 8.7e-04 1.4e-03 9.1e-04 LinDep: 3.7e-13* + Iter: 28 SS: 120 E: -11.53111608* -11.45096025* -11.45092673* -11.38216515* -11.38199778* -11.38108661* -11.37746997* -11.37090640 -11.37087608 -11.37082076 R: 1.6e-10* 2.6e-08* 2.6e-08* 3.5e-06* 2.5e-06* 2.0e-06* 5.6e-06* 4.8e-04 6.3e-04 3.8e-04 LinDep: 1.0e-12* + Iter: 29 SS: 120 E: -11.53111608* -11.45096025* -11.45092673* -11.38216515* -11.38199778* -11.38108661* -11.37746997* -11.37090710 -11.37087723 -11.37082117 R: 6.0e-11* 2.8e-08* 2.8e-08* 1.0e-06* 1.1e-06* 9.6e-07* 1.4e-06* 1.9e-04 2.4e-04 1.4e-04 LinDep: 1.4e-12* + Iter: 30 SS: 120 E: -11.53111608* -11.45096025* -11.45092673* -11.38216515* -11.38199778* -11.38108661* -11.37746997* -11.37090719 -11.37087737 -11.37082122 R: 3.7e-11* 3.0e-08* 3.0e-08* 4.5e-07* 5.0e-07* 5.2e-07* 6.2e-07* 9.2e-05 1.1e-04 6.7e-05 LinDep: 1.2e-12* + Iter: 31 SS: 120 E: -11.53111608* -11.45096025* -11.45092673* -11.38216515* -11.38199778* -11.38108661* -11.37746997* -11.37090721 -11.37087740 -11.37082123 R: 3.2e-11* 3.2e-08* 3.2e-08* 2.6e-07* 2.9e-07* 2.8e-07* 3.4e-07* 5.4e-05 6.7e-05 3.9e-05 LinDep: 1.7e-12* + Iter: 32 SS: 120 E: -11.53111608* -11.45096025* -11.45092673* -11.38216515* -11.38199778* -11.38108661* -11.37746997* -11.37090722 -11.37087741 -11.37082123 R: 3.2e-11* 3.5e-08* 3.5e-08* 1.6e-07* 1.5e-07* 1.7e-07* 1.9e-07* 2.8e-05 3.5e-05 2.0e-05 LinDep: 3.0e-12* + Iter: 33 SS: 120 E: -11.53111608* -11.45096025* -11.45092673* -11.38216515* -11.38199778* -11.38108661* -11.37746997* -11.37090722 -11.37087742 -11.37082123 R: 3.4e-11* 4.0e-08* 4.0e-08* 9.8e-08* 8.4e-08* 9.8e-08* 1.2e-07* 1.6e-05 1.9e-05 1.1e-05 LinDep: 5.1e-12* + Iter: 34 SS: 120 E: -11.53111608* -11.45096025* -11.45092673* -11.38216515* -11.38199778* -11.38108661* -11.37746997* -11.37090722* -11.37087742 -11.37082123* R: 3.5e-11* 4.6e-08* 4.6e-08* 6.5e-08* 5.1e-08* 6.3e-08* 7.0e-08* 8.6e-06* 1.1e-05 6.3e-06* LinDep: 5.6e-12* + Iter: 35 SS: 120 E: -11.53111608* -11.45096025* -11.45092673* -11.38216515* -11.38199778* -11.38108661* -11.37746997* -11.37090722* -11.37087742* -11.37082123* R: 3.7e-11* 5.0e-08* 5.0e-08* 4.1e-08* 3.1e-08* 3.5e-08* 3.2e-08* 1.3e-06* 1.6e-06* 9.4e-07* LinDep: 5.0e-12* + Diagonalization time: 52.169723 seconds + Compute : 0.364095 seconds (34.98 k allocations: 682.628 MiB, 0.53% compilation time) + Root Energy S2 + 1 -11.53111608 0.00000000 + 2 -11.45096025 1.99997946 + 3 -11.45092673 1.99997598 + 4 -11.38216515 1.99926161 + 5 -11.38199778 1.99777309 + 6 -11.38108661 0.00284441 + 7 -11.37746997 0.00039829 + 8 -11.37090722 0.00060185 + 9 -11.37087742 1.99999859 + 10 -11.37082123 5.99940703 + ==================================================================| +==================================================================| + max_iter : 20 + nbody : 4 + H0 : Hcmf + thresh_var : 0.01 + thresh_foi : 0.0001 + thresh_pt : 0.001 + thresh_spin : nothing + ci_conv : 1.0e-5 + ci_max_iter : 50 + ci_max_ss_vecs : 12 + ci_lindep_thresh : 1.0e-10 + resolve_ss : false + do_pt : true + tol_tucker : 0.0001 + + + + =================================================================== + BST Iteration: 1 epsilon: 0.01000000 + =================================================================== + Ref state compressed from: 12617 → 90 (thresh_var = 1.0e-02) + Compute zeroth-order energy: 0.107455 seconds (180.28 k allocations: 50.744 MiB) + Compute : 0.002609 seconds (32.71 k allocations: 3.311 MiB) + Root Energy S2 + 1 -11.53109725 0.00000170 + 2 -11.45091363 1.99996119 + 3 -11.45087958 1.99994515 + 4 -11.38213732 1.99995694 + 5 -11.38198260 1.99994675 + 6 -11.38105244 0.00028549 + 7 -11.37744952 0.00023737 + 8 -11.37085890 0.00074463 + 9 -11.37083311 1.99999853 + 10 -11.37072370 5.99927666 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000041 seconds (177 allocations: 10.094 KiB) + Number of tasks: 31 + Compute matrix-vector: 0.613485 seconds (704.34 k allocations: 619.733 MiB, 6.00% compilation time) + Now collect thread results : 0.000017 seconds (68 allocations: 2.234 KiB) + Compressing final σ vector: + Iter: 1 4114 → 3994 + Iter: 2 3994 → 3994 + Compute Compressed FOIS: 0.617696 seconds 6.55e-01 Gb + Total time spent building FOIS: 0.617696 seconds + + Compute PT1 wavefunction. Reference space dim: 90 + + |...................................BST-PT2............................................ + Length of input FOIS: 3994 + Compute : 0.332043 seconds 1.53e-01 Gb + Compute : 0.001300 seconds 4.92e-03 Gb + State 1: E(PT2) corr: -0.00001714 + State 2: E(PT2) corr: -0.00003754 + State 3: E(PT2) corr: -0.00003629 + State 4: E(PT2) corr: -0.00004740 + State 5: E(PT2) corr: -0.00004632 + State 6: E(PT2) corr: -0.00002589 + State 7: E(PT2) corr: -0.00001958 + State 8: E(PT2) corr: -0.00003848 + State 9: E(PT2) corr: -0.00003524 + State 10: E(PT2) corr: -0.00006885 + Root E(0) E(2) + 1 -11.53109725 -11.53111439 + 2 -11.45091363 -11.45095117 + 3 -11.45087958 -11.45091587 + 4 -11.38213732 -11.38218472 + 5 -11.38198260 -11.38202892 + 6 -11.38105244 -11.38107833 + 7 -11.37744952 -11.37746910 + 8 -11.37085890 -11.37089737 + 9 -11.37083311 -11.37086835 + 10 -11.37072370 -11.37079255 + ......................................................................................| + Total time spent building PT1: 0.418926 seconds + FOIS compressed from: 3994 → 3994 (thresh_foi = 1.0e-04) + + Variational space increased from: 90 → 942 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.003692 seconds + |== BST CI ======================================================== + Solve CI with # variables: 942 + Cache Hamiltonian: 0.253354 seconds (42.67 k allocations: 86.777 MiB) + Iter: 1 SS: 10 E: -11.53111494 -11.45095167 -11.45091531 -11.38218806 -11.38203109 -11.38107790 -11.37746725 -11.37090407 -11.37087373 -11.37081802 R: 4.6e-05 2.1e-04 3.2e-04 9.8e-05 1.2e-04 4.6e-04 4.2e-04 1.1e-04 8.6e-05 9.3e-05 LinDep: 8.9e-16* + Iter: 2 SS: 20 E: -11.53111494 -11.45095194 -11.45091592 -11.38218810 -11.38203114 -11.38108027 -11.37746920 -11.37090410 -11.37087375 -11.37081804 R: 1.0e-05 5.2e-05 7.6e-05 3.4e-05 4.6e-05 2.0e-04 1.9e-04 5.2e-05 3.3e-05 3.1e-05 LinDep: 2.8e-15* + Iter: 3 SS: 30 E: -11.53111494* -11.45095195 -11.45091593 -11.38218810 -11.38203115 -11.38108041 -11.37746932 -11.37090411 -11.37087375 -11.37081804 R: 2.7e-06* 2.1e-05 3.1e-05 2.1e-05 2.4e-05 1.1e-04 1.0e-04 2.6e-05 2.1e-05 1.3e-05 LinDep: 1.4e-15* + Iter: 4 SS: 40 E: -11.53111494* -11.45095195* -11.45091594 -11.38218810 -11.38203115 -11.38108046 -11.37746936 -11.37090412 -11.37087376 -11.37081804* R: 8.2e-07* 7.1e-06* 1.1e-05 1.4e-05 1.2e-05 5.5e-05 5.1e-05 1.1e-05 1.8e-05 5.0e-06* LinDep: 4.4e-16* + Iter: 5 SS: 50 E: -11.53111494* -11.45095195* -11.45091594* -11.38218810* -11.38203115* -11.38108047 -11.37746937 -11.37090412* -11.37087376 -11.37081804* R: 2.9e-07* 2.0e-06* 2.6e-06* 7.7e-06* 8.3e-06* 2.0e-05 1.6e-05 6.0e-06* 1.2e-05 2.5e-06* LinDep: 4.4e-16* + Iter: 6 SS: 60 E: -11.53111494* -11.45095195* -11.45091594* -11.38218810* -11.38203115* -11.38108047 -11.37746937* -11.37090412* -11.37087376* -11.37081804* R: 9.6e-08* 6.8e-07* 9.2e-07* 3.1e-06* 6.7e-06* 1.2e-05 7.0e-06* 4.9e-06* 5.4e-06* 1.4e-06* LinDep: 7.1e-15* + Iter: 7 SS: 70 E: -11.53111494* -11.45095195* -11.45091594* -11.38218810* -11.38203115* -11.38108047* -11.37746937* -11.37090412* -11.37087376* -11.37081804* R: 3.1e-08* 2.3e-07* 3.4e-07* 1.2e-06* 3.8e-06* 6.2e-06* 3.8e-06* 3.5e-06* 2.4e-06* 7.2e-07* LinDep: 7.3e-15* + Diagonalization time: 0.178502 seconds + Compute : 0.004513 seconds (32.42 k allocations: 10.059 MiB) + Root Energy S2 + 1 -11.53111494 0.00000065 + 2 -11.45095195 1.99996438 + 3 -11.45091594 1.99995386 + 4 -11.38218810 1.99995690 + 5 -11.38203115 1.99994641 + 6 -11.38108047 0.00022862 + 7 -11.37746937 0.00020145 + 8 -11.37090412 0.00050672 + 9 -11.37087376 1.99999922 + 10 -11.37081804 5.99949576 + ==================================================================| + E(Reference): -11.53109725 -11.45091363 -11.45087958 -11.38213732 -11.38198260 -11.38105244 -11.37744952 -11.37085890 -11.37083311 -11.37072370 + E(PT2): -11.53111439 -11.45095117 -11.45091587 -11.38218472 -11.38202892 -11.38107833 -11.37746910 -11.37089737 -11.37086835 -11.37079255 + E(BST): -11.53111494 -11.45095195 -11.45091594 -11.38218810 -11.38203115 -11.38108047 -11.37746937 -11.37090412 -11.37087376 -11.37081804 + +*Converged E(Ref): -11.53109725 -11.45091363 -11.45087958 -11.38213732 -11.38198260 -11.38105244 -11.37744952 -11.37085890 -11.37083311 -11.37072370 +*Converged E(BST): -11.53111494 -11.45095195 -11.45091594 -11.38218810 -11.38203115 -11.38108047 -11.37746937 -11.37090412 -11.37087376 -11.37081804 + + Energies per BST iteration: + Projected Energies: + Iter: 1 -11.53109725 -11.45091363 -11.45087958 -11.38213732 -11.38198260 -11.38105244 -11.37744952 -11.37085890 -11.37083311 -11.37072370 Dim: 90 + + Variational Energies: + Iter: 1 -11.53111494 -11.45095195 -11.45091594 -11.38218810 -11.38203115 -11.38108047 -11.37746937 -11.37090412 -11.37087376 -11.37081804 Dim: 942 + ───────────────────────────────────────────────────────────────────────── + Time Allocations + ─────────────────────── ──────────────────────── + Tot / % measured: 1.60s / 92.7% 1.19GiB / 95.0% + + Section ncalls time %tot avg alloc %tot avg + ───────────────────────────────────────────────────────────────────────── + FOIS 1 618ms 41.6% 618ms 625MiB 54.1% 625MiB + CI big 1 439ms 29.6% 439ms 300MiB 26.0% 300MiB + PT1 1 419ms 28.2% 419ms 217MiB 18.8% 217MiB + compress 2 3.56ms 0.2% 1.78ms 4.89MiB 0.4% 2.44MiB + S2 1 2.61ms 0.2% 2.61ms 3.31MiB 0.3% 3.31MiB + add 1 1.51ms 0.1% 1.51ms 3.12MiB 0.3% 3.12MiB + project 1 649μs 0.0% 649μs 1.65MiB 0.1% 1.65MiB + s2 extension 1 292ns 0.0% 292ns 0.00B 0.0% 0.00B + ───────────────────────────────────────────────────────────────────────── + ==================================================================| +([-11.531114942088672, -11.450951949984745, -11.450915937185307, -11.382188104081624, -11.382031150915155, -11.381080471216565, -11.377469369737062, -11.37090411601352, -11.370873757825178, -11.370818044419927], BSTstate{Float64, 2, 10}(MOCluster[MOCluster(1, Int16[1, 2, 3, 4, 5, 6]), MOCluster(2, Int16[7, 8, 9, 10, 11, 12])], OrderedCollections.OrderedDict{FockConfig{2}, OrderedCollections.OrderedDict{TuckerConfig{2}, FermiCG.Tucker{Float64, 2, 10}}}(FockConfig{2}(((3, 4), (3, 2))) => OrderedCollections.OrderedDict(TuckerConfig{2}((1:50, 1:50)) => FermiCG.Tucker{Float64, 2, 10}(([-0.0005498495817832296 -0.00043721250411159353 … -0.000519438140796424 -0.0002238890234559595; -0.0002590290394272187 8.245935539559298e-5 … -0.0004768320826321634 -0.00023144509372425892; … ; 0.0004394171546171927 0.0003279411448083322 … -9.683298285877674e-6 -5.8229617801561687e-5; -4.4534995639369775e-5 -0.0004912037991283475 … -1.1207361578506656e-5 6.535945008625544e-6], [-0.008581411369269931 -0.005567894086013697 … 0.0001221201588672492 0.00015878661533438718; -0.003503622483537587 -3.8421873281099544e-5 … 0.0003523536337298663 -0.00015750692373196718; … ; -3.464554304967869e-6 -7.628577632070913e-5 … 1.4061592192725404e-5 6.443502674341184e-5; -0.00018244186121101413 -0.0004033189426763435 … -2.890927667838667e-6 2.2774792221782285e-5], [-0.007200828014681607 0.003427437006162706 … 0.0003287039818175604 0.0001100469883898083; -0.00596213380122559 -6.850872380882873e-5 … 0.0005018824510296878 -0.00024974943769531186; … ; 0.0007748335291140957 0.0002264492271401414 … -2.3886946391033562e-5 -4.8693116459182585e-5; -0.00041923965685657804 0.00025089391941523803 … 1.5896674534048753e-5 1.8447465637105786e-5], [-0.027302401396744964 -0.007377993626705178 … 0.00021207760848485102 0.0004938624460871706; -0.00013534888048745932 -0.0028686879035722925 … 1.539892731672072e-5 -7.811705144246804e-6; … ; 0.0005774688087261222 0.0003382663484928382 … -0.0001970222415742435 -4.332469987004332e-5; -0.000548556825456266 -0.0003090397488528015 … -8.526784188780626e-6 1.8737226210828678e-5], [-0.008046861943744923 0.001141864882253408 … 0.0006073514193923916 -7.411401994115454e-5; 0.00018254339021517445 0.0029462725608881547 … -7.0293226323804e-5 2.125861966218292e-5; … ; -0.0004915707190686299 -0.00019952804824002954 … -1.865501394320685e-5 8.128438309405275e-5; 0.00012483726151823096 8.48599592365056e-5 … -0.00019561710939211628 -7.655486882874685e-5], [0.027585813761577736 0.007195989021172265 … 0.00018017524810304134 -0.0001103519814142865; 0.007535629577253216 -1.5690127522398515e-5 … -4.949829775792296e-7 0.00028023045645319796; … ; -0.00021224914860826956 0.0001952223752950475 … -6.653022205298738e-5 -0.0001111163104975089; 0.0007077087465679612 0.0004255748499578762 … 1.3319052356729821e-5 4.3236012505159835e-5], [0.01653427887569065 -0.008959945206159406 … 9.445051631730798e-5 0.00012714868291280941; 0.011035566306661538 2.3512843301600173e-5 … 1.5781916578850094e-5 0.00030567859175651026; … ; -0.0007190203838126672 -0.00030158683081586056 … 0.00014966910455024472 4.163145691286714e-5; 0.0005833629118011058 -0.00038873961864994473 … -7.956039184388238e-5 -6.957785314533848e-5], [-0.029334137269185215 -0.00240594348557372 … -1.3949137577470537e-5 0.0005678798089684622; 0.0016009118047049554 4.89870426578709e-5 … 1.392991718661865e-6 -3.930794666318982e-5; … ; 0.0001503593786827411 -5.238796910571082e-5 … 2.145149859869357e-5 -6.724622073586305e-5; -0.0006776629133880635 -0.00034929137553009877 … 2.940323664827837e-5 7.301047798066683e-5], [-0.023759926885761434 -0.0017877781335867442 … -6.188856076442536e-5 0.00044754234578617654; 0.0011672338071108841 6.638109057242426e-5 … 1.3770360489949917e-5 -3.926879720542471e-5; … ; 0.00028447120972385954 -2.4401282435071576e-5 … 5.13179245310055e-5 -7.068556751209026e-5; -0.0004888772872671786 -0.0002647319158430281 … 1.5128016442675663e-5 5.060854212965654e-5], [-0.0002556355279824108 -2.5099444379411078e-5 … -8.180084920429546e-5 -1.2222182554990372e-5; -6.58417298230247e-5 3.6348996362844884e-6 … 2.4146940322905172e-5 -7.557771770314105e-6; … ; 0.0002757607744850335 3.158766716361851e-5 … 5.6610722204054774e-5 -2.6740491838061548e-5; 9.937139289477121e-5 2.0113528122136374e-5 … -1.649082659223519e-5 -1.3808383743976813e-5]), ([0.9982070288561511 -0.003704764714086833 … -0.00026357606362572265 -0.000236687275876007; -0.005310491097324148 -0.9939334182418498 … 0.004191356267450353 0.002078847000490361; … ; 8.211970279810504e-5 -0.002895109725184768 … 0.030994157007071272 -0.0053685115461102415; -0.000391254917952723 -0.006288221750512423 … -0.04090746629150658 -0.0034897753295403885], [0.99918949154483 0.0009225354757575805 … -0.0005238813499994143 -0.00019433695402092157; 0.0069493599998276525 -0.6275389428107034 … 0.02071239071400038 -0.0012429739199277894; … ; 0.0005690210907794593 -0.006734552233393473 … 0.4655985371562442 -0.04639646198070176; -0.0018488828882106477 0.0019877040644297917 … 0.06440366232813255 0.016746231784669052]))), FockConfig{2}(((3, 2), (3, 4))) => OrderedCollections.OrderedDict(TuckerConfig{2}((1:50, 1:50)) => FermiCG.Tucker{Float64, 2, 10}(([-0.0005556486348542097 -0.0002592634351177718 … 0.0006628934616069405 -0.0002734815561772656; -0.0004402719836559307 8.353707565529718e-5 … 0.00013367709914180765 -0.000556526357455404; … ; 0.0005597097508321475 0.0005132479208207118 … 5.7451594165478404e-5 -8.30574842301233e-6; 0.00022082180566715862 0.00022950060720756818 … 6.036725931490878e-5 -2.9579705771626315e-5], [0.010720424954609823 0.005539725630088463 … -0.00010338838119959574 0.0003515808494884579; 0.0037959501871510835 6.167280972556484e-5 … 0.00024850463261754643 0.00018790331666861292; … ; 0.00018314612592262289 0.0004984910363602401 … 2.9980514805383694e-5 -1.1121630373346769e-5; 0.00019874753572582765 -0.0002432354426909522 … 4.8435116667125376e-5 2.380028111883448e-5], [-0.003360782817361714 -0.0041580613116246265 … 0.00015492155909720438 -0.00036348149218101813; 0.005315514242126446 -5.7955520571683386e-5 … 0.0003507684659196022 0.0002838835547930122; … ; -0.0002358166010830217 -0.00030982190064504455 … -3.7865599061355404e-5 -3.7633755828219447e-6; -3.0641010944909984e-5 0.00016827006955161706 … 4.333268099810227e-5 -3.054525532694662e-6], [0.025880839137848752 0.00015833269190178965 … 0.0007654746209644963 0.00022672896239587037; 0.007496545609100353 0.0032719929411268002 … 9.97705503634494e-5 0.00026981543205530507; … ; 0.00015458507940814664 2.5676308225685995e-5 … -7.965758675077253e-5 4.421845050710726e-5; 0.0005123203229012173 -8.601550809710157e-6 … -5.850450140745403e-5 5.5721913994425355e-5], [-0.011842895813156775 0.0001479742725845958 … -0.000267351160833469 0.0001238500057784485; 9.986225153533159e-5 0.002557100094438566 … -0.00021533625279837284 0.00011980431372528298; … ; -0.0006389801027056976 6.935476242216507e-5 … 3.289597808144519e-5 0.00020599565666961554; -1.7787478640707308e-6 -1.7620735145245806e-5 … 0.0001333964188289372 1.1319387137994935e-5], [-0.02758659825262365 -0.007671481683359868 … -4.7668487843840626e-5 -0.0007070087777054741; -0.007170413985206858 -9.790894902409007e-6 … -0.0003062905238241388 -0.00033709999355299; … ; 0.00018673884952924517 -9.63436314387278e-6 … 0.0001102848179301049 -2.889140658936601e-5; -0.00010891049386083811 0.00028418373548844746 … 9.427130466648809e-5 6.153342150400701e-6], [0.016167784681110808 0.010939836819544281 … 3.4923335371091837e-5 0.0005274644731831534; -0.00899188791748101 1.7240754815896934e-5 … -0.0003598483241561539 -0.0002807887767211872; … ; -8.935161915297897e-5 -1.339668464973729e-5 … 0.00010539014098446289 3.154123294279975e-5; -0.00013519141875271062 -0.00030281741149931486 … 0.0001839157169278649 4.3466244042540394e-7], [-0.02945477676172529 0.0016194520517213928 … -0.00043236698207657094 -0.0004778231296563602; -0.0024377155255850425 3.904127237972777e-5 … -0.00024206360501960236 -0.0002877872762345532; … ; 3.60582697365042e-5 -4.5124533420487806e-6 … -3.8120653115645836e-5 -2.213009997216048e-5; -0.0005700484915926932 4.0081864343544334e-5 … -1.217977157848939e-6 -5.823058892300416e-5], [0.023681294220564232 -0.0011736375126876867 … 0.00023386507776495074 0.0003587653378241496; 0.0017924589742283295 -6.593703127050466e-5 … 0.00017948292103602242 0.00021803739320609277; … ; -7.458265138256278e-5 1.573614618025728e-5 … 4.222485932362308e-5 1.2319049270176553e-5; 0.00045121259242294495 -4.020099328523203e-5 … -6.90289097943649e-6 4.455263402919032e-5], [-0.0002333432477512743 -7.094808522167942e-5 … 0.00017726575520082716 4.5254388819156875e-5; -2.802846433851681e-5 3.7383278399676463e-6 … 1.7652749125992965e-5 1.4660160276062659e-5; … ; 7.178249704896392e-5 -2.2769261434934155e-5 … -1.679592334537887e-5 1.0519442999076763e-5; 3.82333691338446e-6 8.527256382010706e-6 … 1.6940416235140566e-5 2.3535883306242286e-6]), ([0.9991960206030457 0.0009582096688136395 … 0.00042263825220474773 0.00017408191551854637; -0.007386055794772648 0.6231956229713478 … 0.02034561176794149 -0.0011503422272185402; … ; -0.000522892799547559 0.006774367271465278 … 0.43517622009188583 -0.05420608731300649; 0.001813975307399268 -0.001958251633424337 … 0.05899142723194097 0.015620183883830052], [-0.9984826794075927 0.003335302775074989 … 0.000374613410072431 -0.0004724533216690502; 0.0047254484993428485 0.9937545616846617 … 0.003722238442583039 -0.004408066270810694; … ; -0.0018685972153762455 -0.002449927775797808 … 0.05081254276357088 -0.02895419947007731; 0.0006384440745027175 -0.006836554441023588 … -0.003705500491818256 -0.0027989074681288636]))), FockConfig{2}(((2, 4), (4, 2))) => OrderedCollections.OrderedDict(TuckerConfig{2}((1:29, 1:29)) => FermiCG.Tucker{Float64, 2, 10}(([-3.425676918390693e-5 5.884645331984536e-5 -9.501359155211737e-6 -2.332104343304403e-6; -5.9184236750982935e-5 4.2532115844680926e-5 -1.3745209286803618e-5 6.665945852532603e-8; -9.692407193710441e-6 1.3768737274198101e-5 -8.081898178557861e-6 -1.7164779222463172e-7; 2.2091941840612617e-6 1.4888808837014353e-7 1.525114914323277e-7 -3.2136468395069486e-7], [-0.00011600208572484804 0.00019610636303998608 -3.1668602176687165e-5 -8.611050754610353e-6; -0.00018990289277926538 9.582487753153062e-5 -1.6733027245535825e-5 6.967352714110691e-7; -3.6210589131531564e-5 2.1635394951072096e-5 -1.3438206049590897e-5 6.152920213453696e-7; 7.798580000364247e-6 5.850577894312049e-7 -3.0991252300549824e-7 -6.222389037478842e-7], [-2.176174805681295e-5 2.4343098429012595e-5 -1.87973265392021e-5 2.445358263020019e-7; -5.2608009798604794e-5 1.9405821517791878e-5 -1.5945205458718212e-5 -1.6892146609528833e-7; 4.628822412694535e-6 -8.154317720598261e-6 -2.597798252631031e-6 -8.310701129924638e-7; 3.363033021680915e-6 4.4284634475080016e-7 -1.0664616026940894e-6 -9.436806601174045e-8], [-0.005520267058922003 0.0007302455893307558 -0.00011725296046812736 -3.3676776054002027e-6; -0.0007056410128528046 0.00016185258467187836 -7.560692901859001e-6 3.5881249057130044e-6; -0.0001103804967309456 5.084940833079747e-6 -0.00014637785250351277 -1.1544333248274636e-5; 3.2365661734405305e-6 4.26474663394033e-6 1.1105104455175796e-5 -1.4006725586963423e-5], 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4.1272428315332954e-6 … 0.0019424036453748134 -0.0003673908826684478; -0.00010366984644091901 1.8150677471065919e-6 … 0.00036198383765922114 -5.1082161519837e-5]), ([-0.9999992463450146 2.814033428106586e-8 … 4.819858124488822e-6 3.834460823473544e-5; -0.0006010257690210682 -0.0034551421053641844 … -0.019637647060023654 -0.02215677781861976; … ; -2.4369681567039204e-7 0.020655534896711143 … 0.002034629563710926 -0.00023620997665813688; 1.3999589679073509e-6 0.07525004503862066 … -0.0013287215713487753 -0.000523131921330268], [-0.9999992560574487 1.8450222563011456e-6 … 4.173657554018837e-6 -3.642180844498032e-5; -0.0005799637975125473 -0.0010339749377588218 … -0.01925829376051347 0.019882471523115845; … ; 4.678356346467124e-6 -0.020712659559921763 … 0.0036301955203401517 0.002118141317742783; -8.086556817388362e-6 0.0754462560181797 … 0.0012799377646119069 0.0007670538522130119])), TuckerConfig{2}((1:1, 2:50)) => FermiCG.Tucker{Float64, 2, 10}(([-8.330411682274992e-7 7.39336707216416e-7 … -4.494571600130501e-5 3.922378851199765e-5], [-0.5533305034854342 0.000745444280113276 … 4.638960359616501e-6 -4.8700841638243016e-6], [-0.8322755899183469 0.00011455383677857946 … 1.503427197637966e-5 3.6542576401277033e-6], [0.0016768113482789667 0.6556290577167063 … -3.9684219913839744e-7 4.288049760378776e-6], [6.149882049063384e-5 -0.7534921050191217 … -7.61565464388844e-6 -2.3833668064391995e-5], [-2.914910852615124e-5 0.0007694669959699501 … -0.010018865199328021 -0.019096965483227292], [1.1003159037231934e-5 -0.00021155914574162357 … 0.010516060095412895 0.019936602222306206], [-2.418077644962651e-6 1.3834520595107704e-5 … -0.001318777336528158 -9.866101196047295e-5], [0.0008452221761756481 -0.007587772909684692 … 8.495264323469948e-6 2.3728903384734542e-6], [-8.797906451804109e-8 -7.502600647893751e-7 … -4.125005835253995e-5 8.286113031896034e-6]), ([1.0;;], [-0.999947951373459 0.00010582005127306083 … 0.00026234923491787757 0.0001125210451940445; 0.00016140456130880307 0.9999535087772324 … -0.0008886356793566141 0.0014826207558714935; … ; -0.0016222026257324816 0.0012121269255558193 … 0.0820690394277223 -0.029605353318067403; -0.0012033799356488406 -0.0010661936546843066 … 0.07334248688277628 -0.12458382491897887]))), FockConfig{2}(((4, 2), (2, 4))) => OrderedCollections.OrderedDict(TuckerConfig{2}((1:29, 1:29)) => FermiCG.Tucker{Float64, 2, 10}(([3.4126623493030695e-5 -5.8856594887859426e-5 -9.515732538805075e-6 -2.3144481052690995e-6; -5.897096526034177e-5 4.2190192838463176e-5 1.3647730443524253e-5 -1.018123960061345e-7; -9.501395055499301e-6 1.3644289481760322e-5 8.059011244696111e-6 1.494762013736904e-7; -2.2959978005688997e-6 -1.1049274157167023e-7 1.4598636291177537e-7 -3.1293947414840043e-7], [-0.00011604930944950156 0.00019613591398298498 3.1700793712015523e-5 8.561199135896283e-6; 0.00019071572061782818 -9.593085875838145e-5 -1.6898349029061525e-5 7.176954971830295e-7; 3.64356308582933e-5 -2.1779683891035144e-5 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-0.00013954661515635426 6.45617496504659e-5; -0.0012992886937722417 0.0002021848167251331 0.0005760982483829146 4.180846663093205e-5; -0.0001453455257856109 0.000569974966603704 0.015257296254394774 0.0015975682043829985; 6.933239952300774e-5 4.072081656924717e-5 0.0016020581396678645 -0.0015469637334264933], [-0.7049522741565388 0.001126599405183282 9.89125620640862e-5 -9.50083196022658e-5; 0.0011178621625593434 -0.00010825789014221585 -0.0007041393628463315 -5.270047123015768e-5; 0.00010539840172534771 -0.0006965860642959447 -0.018764521494020858 -0.001966956833840741; -0.00010088135361257482 -5.132786029728204e-5 -0.0019724398235373814 0.0019036629091776734], [0.41318566493829717 -0.0001347713396840482 2.277913304530661e-5 7.296195712736057e-5; -0.00013614574419853516 -9.326784667185171e-5 0.00040658818239733567 3.2245104335308914e-5; 1.860337190346714e-5 0.00040223949778407685 0.010987553565296888 0.001154057314320374; 7.635878444777803e-5 3.1456926424549154e-5 0.0011572981757286798 -0.0011159526518530417]), ([-0.9999992483461426 -0.00015878288710555476 4.6915164815191314e-5 4.437844938630066e-6; -0.00041210408994714424 0.8166348677595865 -0.10108876257675908 -0.0028831863982057564; … ; -0.00030751927877005714 -0.0061680043803670585 0.004183447039509989 -0.10404400644794576; 2.6654262111797093e-5 -0.002044498616849393 5.06249072166061e-5 7.139849587998593e-5], [-0.9999992595862508 -0.00015089304574580646 4.4645855298355994e-5 4.236422644171424e-6; -0.00038704518881061057 0.817793546604135 -0.10112333451254694 -0.003121651782225932; … ; 0.0003136949885721154 0.009360725771431678 -0.003559545484886395 0.11227935470386295; -2.2688668618765924e-5 -0.002079659968154247 5.3351058908949426e-5 7.009744789678063e-5]))), FockConfig{2}(((2, 3), (4, 3))) => OrderedCollections.OrderedDict(TuckerConfig{2}((1:50, 1:50)) => FermiCG.Tucker{Float64, 2, 10}(([0.0005556554189190742 0.0002589518375003417 … 0.0006656064717154048 0.00026535514514607116; -0.0004403746202430528 8.303832219912475e-5 … -0.0001352534816797452 -0.0005525984059183488; … ; 0.0005930140621387572 0.0005433063639745884 … -5.99162843962635e-5 -8.017522721368516e-6; 0.0002192696739448254 0.00022664516988197647 … -6.0990780917199745e-5 -2.966801507553355e-5], [0.0106925786380513 0.005539879653999845 … 9.30438186728706e-5 0.00033234768097103817; -0.0037623308269742607 -5.070697753678693e-5 … 0.0002413277756320335 -0.00018719758006872486; … ; -0.0001294219528860585 -0.0004811203374880273 … 2.6054142095238718e-5 1.2012924063153932e-5; -0.00019761995003817175 0.00024426547200431125 … 5.119148469082638e-5 -2.152276831142823e-5], [-0.0033339470503068918 -0.004165188545242246 … -0.00014694630881305088 -0.00034914734700204186; -0.005308562898404253 4.726031007625513e-5 … 0.0003326874776592894 -0.0002858000858308528; … ; 0.00022228961272436457 0.000298319581287105 … -3.769152161988878e-5 5.599371396316228e-6; 3.133460276721718e-5 -0.0001672030732198272 … 4.5095501402304e-5 3.0476085630291465e-6], [0.025796673929997394 0.00014711068868706508 … -0.000793101254911909 0.0002150937843659162; -0.0074212872523704955 -0.0032414925722699917 … 0.00010737125314709754 -0.00025871787519822536; … ; -0.00016120500365893577 -2.987218025958696e-5 … -7.901858499552092e-5 -3.519151031807866e-5; -0.0005100094668870314 7.546047798383214e-6 … -5.950191936586787e-5 -5.8094660417499486e-5], [-0.01184539574698597 0.00016661782902580735 … 0.0002650352033128454 0.00012208118933541184; -0.00013475009946195947 -0.0025524711028351425 … -0.00021031893668533515 -0.0001131262835985121; … ; 0.000623147533397684 -7.556943950592588e-5 … 3.406684344233887e-5 -0.00021550645150428607; 2.799243430778392e-6 1.7764773605878973e-5 … 0.00013678449676553917 -7.567694651757051e-6], [0.027732120373890872 0.007624939945784501 … -7.015157417384859e-5 0.000685334781482252; -0.007138036584056105 -1.7036512665550238e-5 … 0.00031591441583476136 -0.0003400561274463035; … ; 0.0001916114751414619 -1.929919545871166e-5 … -0.00011689166365155362 -1.9254176191188957e-5; -0.00011336604911513858 0.00028432765094801854 … -9.975531784040921e-5 3.8181152117555205e-6], [-0.016033231676291972 -0.010984414933075493 … 3.6014472171784234e-5 -0.00051637427921196; -0.008997956914852986 -7.777370020329259e-6 … 0.00036933607301018763 -0.0002849101439357455; … ; -7.647041475279356e-5 -8.287947503285715e-7 … -0.00011914948370476212 2.8711372473704166e-5; -0.0001337135456803252 -0.0002993767224332457 … -0.0001884288866803924 1.0862020728272602e-6], [0.02939230674314412 -0.0016097651790107368 … -0.00042323112184412804 0.00047958555065967626; -0.002419975232757446 3.871246496270618e-5 … 0.00023736183678063554 -0.00028944644936156825; … ; 6.36774982407677e-5 -7.2029945749356626e-6 … 3.86416963911082e-5 -2.29216099113662e-5; -0.0005694480503593073 3.983152392007312e-5 … -2.035925712143904e-6 -5.8535573677998634e-5], [0.02375259713109878 -0.0011697283099912665 … -0.00023036764117850584 0.0003558671993093134; -0.0017920591920057383 6.516278331142256e-5 … 0.000177054366623465 -0.00021969424464214513; … ; 9.24933220723302e-5 -1.7109987201249978e-5 … 4.307652878451266e-5 -1.4523288264584538e-5; -0.0004525933768766364 4.008479368414337e-5 … -8.824282093292057e-6 -4.488638023389196e-5], [0.0002389115099404669 6.607014768629426e-5 … 0.00017258998018873656 -5.556380135630893e-5; -2.7020255732309886e-5 3.593494642730078e-6 … -1.6700359810746152e-5 1.6199739774078735e-5; … ; 6.459104550554784e-5 -2.1143371630103502e-5 … 1.7078238163183634e-5 8.522483718571253e-6; 4.503529938891021e-6 8.561605532279485e-6 … -1.5934876124930133e-5 2.7898106091776895e-6]), ([0.9992011298839888 -0.0010022888467508607 … -0.00033731353284585614 -0.00017329820955587366; -0.00748620616989191 -0.6256629981220257 … -0.019127717196352232 0.0007749865288985235; … ; 0.0005031203953668672 0.0064812646095468605 … 0.40652522249575207 -0.051043542130739396; -0.001829116297252596 -0.0019346798706333455 … 0.052618769112396505 0.01582758832102589], [-0.9985135896225004 0.003161092653791255 … -0.0003473775741770031 -0.00046009203198754775; 0.004505646168291423 0.9937971309859832 … -0.0038368278667270986 -0.004445326798599409; … ; 0.0019216081733110391 0.0023485204755541635 … 0.05191351395900225 0.02940089411611643; -0.000505728118282216 0.0068326952176381035 … -0.0018272172418001716 0.004420645814073318])))), ClusterSubspace[ClusterSubspace(MOCluster(1, Int16[1, 2, 3, 4, 5, 6]), OrderedCollections.OrderedDict{Tuple{UInt8, UInt8}, UnitRange{Int64}}((0x03, 0x03) => 1:1)), ClusterSubspace(MOCluster(2, Int16[7, 8, 9, 10, 11, 12]), OrderedCollections.OrderedDict{Tuple{UInt8, UInt8}, UnitRange{Int64}}((0x03, 0x03) => 1:1))], ClusterSubspace[ClusterSubspace(MOCluster(1, Int16[1, 2, 3, 4, 5, 6]), OrderedCollections.OrderedDict{Tuple{UInt8, UInt8}, UnitRange{Int64}}((0x00, 0x03) => 1:13, (0x04, 0x06) => 1:15, (0x00, 0x04) => 1:4, (0x05, 0x05) => 1:36, (0x02, 0x01) => 1:50, (0x06, 0x05) => 1:6, (0x02, 0x02) => 1:50, (0x01, 0x00) => 1:6, (0x00, 0x01) => 1:6, (0x03, 0x00) => 1:13…)), ClusterSubspace(MOCluster(2, Int16[7, 8, 9, 10, 11, 12]), OrderedCollections.OrderedDict{Tuple{UInt8, UInt8}, UnitRange{Int64}}((0x00, 0x03) => 1:13, (0x04, 0x06) => 1:15, (0x00, 0x04) => 1:4, (0x05, 0x05) => 1:36, (0x02, 0x01) => 1:50, (0x06, 0x05) => 1:6, (0x02, 0x02) => 1:50, (0x01, 0x00) => 1:6, (0x00, 0x01) => 1:6, (0x03, 0x00) => 1:13…))])) diff --git a/examples/tetracene_dimer/spt_direct.jl b/examples/tetracene_dimer/spt_direct.jl new file mode 100644 index 0000000..444e932 --- /dev/null +++ b/examples/tetracene_dimer/spt_direct.jl @@ -0,0 +1,84 @@ +using QCBase +using Printf +using FermiCG +using NPZ +using InCoreIntegrals +using RDM +using JLD2 + + +@load "data_cmf_TD_12.jld2" + +M = 50 + +display(clusters) +display(init_fspace) + +ref_fspace = FockConfig(init_fspace) +ecore = ints.h0 + +cluster_bases = FermiCG.compute_cluster_eigenbasis_spin(ints, clusters, d1, [3,3], ref_fspace, max_roots=M, verbose=1); + +clustered_ham = FermiCG.extract_ClusteredTerms(ints, clusters) +cluster_ops = FermiCG.compute_cluster_ops(cluster_bases, ints); +# +FermiCG.add_cmf_operators!(cluster_ops, cluster_bases, ints, d1.a, d1.b); +# @save "cmf_op_TD.jld2" clusters init_fspace ints cluster_bases cluster_ops clustered_ham +nroots = 10 +ci_vector = BSTstate(clusters,FermiCG.FockConfig(init_fspace), cluster_bases, R=nroots); + + +# # Add the lowest energy single exciton to basis + +ci_vector[FermiCG.FockConfig(init_fspace)][FermiCG.TuckerConfig((1:1,1:1))] = + FermiCG.Tucker(tuple([zeros(Float64, 1, 1) for _ in 1:nroots]...)) +FermiCG.add_single_excitons!(ci_vector,FermiCG.FockConfig(init_fspace),nroots) +FermiCG.add_double_excitons!(ci_vector,FermiCG.FockConfig(init_fspace),nroots) + +#electron transfer states +fspace_0 = FermiCG.FockConfig(init_fspace) +# FermiCG.add_1electron_transfers!(ci_vector, fspace_0, 1) +FermiCG.add_spin_flip_states!(ci_vector, fspace_0,1) +# # Spin-flip states +# ## ba +# tmp_fspace = FermiCG.replace(fspace_0, (1,2), ([4,2],[2,4])) +# FermiCG.add_fockconfig!(ci_vector, tmp_fspace) +# ci_vector[tmp_fspace][FermiCG.TuckerConfig((1:1,1:1))]=FermiCG.Tucker(tuple([zeros(Float64, 1, 1) for _ in 1:nroots]...)) +# ## ab +# tmp_fspace = FermiCG.replace(fspace_0, (1,2), ([2,4],[4,2])) +# FermiCG.add_fockconfig!(ci_vector, tmp_fspace) +# ci_vector[tmp_fspace][FermiCG.TuckerConfig((1:1,1:1))]=FermiCG.Tucker(tuple([zeros(Float64, 1, 1) for _ in 1:nroots]...)) +display(ci_vector.data) +FermiCG.eye!(ci_vector) +display(ci_vector) +# σ = FermiCG.build_compressed_1st_order_state(ci_vector, cluster_ops, clustered_ham, +# nbody=4, +# thresh=1e-3) +# σ = FermiCG.compress(σ, thresh=1e-5) +# v2 = BSTstate(σ,R=10) +# FermiCG.eye!(v2) +e_ci, v2 = FermiCG.ci_solve(ci_vector, cluster_ops, clustered_ham); +e_var, v_var = FermiCG.block_sparse_tucker(v2, cluster_ops, clustered_ham, + max_iter = 200, + nbody = 4, + H0 = "Hcmf", + thresh_var = 1e-3, + thresh_foi = 1e-5, + thresh_pt = 1e-4, + ci_conv = 1e-5, + do_pt = true, + resolve_ss = false, + tol_tucker = 1e-4, + solver = "davidson") +e_var, v_var = FermiCG.block_sparse_tucker(v_var, cluster_ops, clustered_ham, + max_iter = 200, + nbody = 4, + H0 = "Hcmf", + thresh_var = 5e-4, + thresh_foi = 1e-6, + thresh_pt = 1e-4, + ci_conv = 1e-5, + do_pt = true, + resolve_ss = false, + tol_tucker = 1e-4, + solver = "davidson") diff --git a/examples/tetracene_dimer/spt_direct.out b/examples/tetracene_dimer/spt_direct.out new file mode 100644 index 0000000..74ff95a --- /dev/null +++ b/examples/tetracene_dimer/spt_direct.out @@ -0,0 +1,435 @@ +Remove duplicates + Number of terms reduced from 62 to 34 +IDX001:DIM4096:001|002|003|004|005|006| +IDX002:DIM4096:007|008|009|010|011|012| + Tucker Initialize:(49, 1) + index dimension: 49 + index dimension: 1 + Tucker Initialize:(1, 49) + index dimension: 1 + index dimension: 49 + Tucker Initialize:(49, 49) + index dimension: 49 + index dimension: 49 + Tucker Initialize:(29, 29) + index dimension: 29 + index dimension: 29 + Tucker Initialize:(29, 29) + index dimension: 29 + index dimension: 29 + Tucker Initialize:(29, 29) + index dimension: 29 + index dimension: 29 + Tucker Initialize:(29, 29) + index dimension: 29 + index dimension: 29 +OrderedCollections.OrderedDict{FockConfig{2}, OrderedCollections.OrderedDict{TuckerConfig{2}, FermiCG.Tucker{Float64, 2, 10}}} with 3 entries: + FockConfig{2}(((3, 3), (3, 3))) => OrderedCollections.OrderedDict(TuckerConfig{2}((1:1, 1:1))=>Tucker{Float64, 2, 10}(([0.0;;], [0.0;;], [0.0;;], [0.… + FockConfig{2}(((4, 2), (2, 4))) => OrderedCollections.OrderedDict(TuckerConfig{2}((1:29, 1:29))=>Tucker{Float64, 2, 10}(([0.0;;], [0.0;;], [0.0;;], [… + FockConfig{2}(((2, 4), (4, 2))) => OrderedCollections.OrderedDict(TuckerConfig{2}((1:29, 1:29))=>Tucker{Float64, 2, 10}(([0.0;;], [0.0;;], [0.0;;], [… + + -------------------------------------------------- + ---------- # Fockspaces -------------------: 3 + ---------- # Configs -------------------: 123 + ---------- Root ---------------------------: 1 + -------------------------------------------------- + Printing contributions greater than: 0.010000 + Weight # configs (full) (α,β)... + ------- --------- --------- ---------- + 1.000 ( 3,3 )( 3,3 ) + 1.000 1 1 1:1 1:1 + --------- ---------- + -------------------------------------------------- + + |== BST CI ======================================================== + Solve CI with # variables: 123 + Cache Hamiltonian: 0.052182 seconds (54.52 k allocations: 15.000 MiB, 57.11% compilation time) + Iter: 1 SS: 10 E: -11.53075365 -11.45057403 -11.38182259 -11.37849921 -11.36022552 -11.35096153 -11.34702506 -11.32331501 -11.31757726 -11.31029607 R: 1.8e-03 1.3e-03 4.0e-04 3.2e-03 8.3e-04 5.2e-04 2.4e-04 1.3e-03 2.3e-03 1.5e-03 LinDep: 0.0e+00* + Iter: 2 SS: 20 E: -11.53076461 -11.45057974 -11.38182342 -11.37858685 -11.36022934 -11.35096346 -11.34702552 -11.32333513 -11.31763496 -11.31038827 R: 3.6e-05 3.3e-05 4.4e-05 2.8e-03 6.0e-05 1.1e-04 2.9e-05 1.1e-03 2.8e-04 1.9e-03 LinDep: 1.3e-15* + Iter: 3 SS: 30 E: -11.53076461* -11.45057975 -11.38182343 -11.38026711 -11.37668500 -11.36022936 -11.35096353 -11.34702552 -11.32334026 -11.32300927 R: 6.6e-06* 1.0e-05 2.4e-05 2.6e-03 2.7e-03 3.1e-05 3.8e-05 2.3e-05 6.2e-03 3.6e-02 LinDep: 2.2e-16* + Iter: 4 SS: 40 E: -11.53076461* -11.45057975 -11.43292155 -11.38182344 -11.38031981 -11.37674016 -11.36314214 -11.36022936 -11.35096353 -11.34702559 R: 4.9e-07* 1.2e-05 5.3e-02 2.7e-05 4.4e-04 4.2e-04 3.4e-02 3.5e-05 3.0e-05 9.7e-05 LinDep: 4.7e-15* + Iter: 5 SS: 50 E: -11.53076461* -11.45057976 -11.44960027 -11.38182345 -11.38032387 -11.37674349 -11.37385255 -11.36892187 -11.36362791 -11.36022938 R: 6.2e-08* 5.0e-05 1.4e-02 1.5e-05 3.3e-04 3.4e-04 2.0e-02 1.7e-02 2.9e-02 3.2e-05 LinDep: 1.6e-15* + Iter: 6 SS: 60 E: -11.53076461* -11.45058059 -11.45056567 -11.38182346 -11.38108137 -11.38032448 -11.37674421 -11.37031687 -11.37020424 -11.36022939 R: 8.3e-09* 4.6e-04 1.9e-03 4.2e-05 1.0e-02 4.7e-05 5.2e-05 2.3e-03 4.0e-03 2.8e-05 LinDep: 5.1e-15* + Iter: 7 SS: 70 E: -11.53076461* -11.45058521 -11.45057758 -11.38182361 -11.38176539 -11.38032449* -11.37674423 -11.37034491 -11.37034177 -11.36022942 R: 1.2e-09* 2.6e-04 1.7e-04 1.4e-04 2.7e-03 1.0e-05* 1.1e-05 3.8e-04 1.8e-03 6.8e-05 LinDep: 1.8e-15* + Iter: 8 SS: 80 E: -11.53076461* -11.45058550 -11.45057768 -11.38182417 -11.38180991 -11.38032449* -11.37674423* -11.37036585 -11.37034568 -11.36023030 R: 3.4e-10* 3.2e-05 1.9e-05 1.2e-04 5.3e-04 1.2e-06* 1.3e-06* 3.8e-04 6.7e-05 4.0e-04 LinDep: 3.1e-15* + Iter: 9 SS: 90 E: -11.53076461* -11.45058550* -11.45057769* -11.38182428 -11.38181161 -11.38032449* -11.37674423* -11.37036673 -11.37034573 -11.36024169 R: 7.3e-11* 1.9e-06* 1.2e-06* 2.4e-05 9.2e-05 5.2e-07* 5.1e-07* 5.6e-05 6.1e-05 4.6e-04 LinDep: 1.9e-15* + Iter: 10 SS: 100 E: -11.53076461* -11.45058550* -11.45057769* -11.38182428* -11.38181165* -11.38032449* -11.37674423* -11.37036674* -11.37034810 -11.37025007 R: 1.5e-11* 5.4e-08* 3.3e-08* 7.5e-07* 2.8e-06* 1.1e-07* 1.3e-07* 1.9e-06* 9.1e-04 5.7e-03 LinDep: 8.5e-15* + Iter: 11 SS: 110 E: -11.53076461* -11.45058550* -11.45057769* -11.38182428* -11.38181165* -11.38032449* -11.37674423* -11.37045407 -11.37036674* -11.37034362 R: 1.5e-11* 9.2e-09* 9.2e-09* 1.7e-08* 6.3e-08* 3.2e-09* 3.9e-09* 1.1e-04 5.4e-08* 1.6e-05 LinDep: 2.2e-15* + Iter: 12 SS: 120 E: -11.53076461* -11.45058550* -11.45057769* -11.38182428* -11.38181165* -11.38032449* -11.37674423* -11.37045413* -11.37036674* -11.37034363* R: 1.6e-11* 1.2e-08* 1.2e-08* 4.6e-10* 4.6e-10* 6.6e-11* 6.5e-11* 2.1e-06* 5.6e-09* 2.9e-07* LinDep: 9.3e-15* + Diagonalization time: 0.232156 seconds + Compute : 0.006922 seconds (23.85 k allocations: 2.702 MiB, 45.15% compilation time) + Root Energy S2 + 1 -11.53076461 0.00000002 + 2 -11.45058550 2.00000000 + 3 -11.45057769 2.00000000 + 4 -11.38182428 2.00000000 + 5 -11.38181165 2.00000000 + 6 -11.38032449 0.00000004 + 7 -11.37674423 0.00000002 + 8 -11.37045413 5.88333422 + 9 -11.37036674 1.99999989 + 10 -11.37034363 0.11666727 + ==================================================================| + max_iter : 200 + nbody : 4 + H0 : Hcmf + thresh_var : 0.001 + thresh_foi : 1.0e-5 + thresh_pt : 0.0001 + thresh_spin : nothing + ci_conv : 1.0e-5 + ci_max_iter : 50 + ci_max_ss_vecs : 12 + ci_lindep_thresh : 1.0e-10 + resolve_ss : false + do_pt : true + tol_tucker : 0.0001 + + + + =================================================================== + BST Iteration: 1 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 123 → 36 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.018360 seconds (51.06 k allocations: 7.432 MiB) + Compute : 0.110021 seconds (211.08 k allocations: 12.192 MiB, 95.54% compilation time) + Root Energy S2 + 1 -11.53076461 0.00000000 + 2 -11.45058549 2.00000000 + 3 -11.45057767 2.00000000 + 4 -11.38182413 2.00000000 + 5 -11.38181149 2.00000000 + 6 -11.38032448 0.00000002 + 7 -11.37674422 0.00000001 + 8 -11.37045412 5.88333431 + 9 -11.37036674 1.99999989 + 10 -11.37034361 0.11666687 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000036 seconds (101 allocations: 6.719 KiB) + Number of tasks: 23 + Compute matrix-vector: 14.724829 seconds (37.29 M allocations: 2.490 GiB, 3.01% gc time, 97.75% compilation time) + Now collect thread results : 0.016680 seconds (4.90 k allocations: 264.800 KiB, 99.77% compilation time) + Compressing final σ vector: + Iter: 1 9849 → 9787 + Iter: 2 9787 → 9787 + Compute Compressed FOIS: 15.122873 seconds 2.73e+00 Gb + Total time spent building FOIS: 15.122873 seconds + + Compute PT1 wavefunction. Reference space dim: 36 + + |...................................BST-PT2............................................ + Length of input FOIS: 9787 + Compute : 0.362259 seconds 1.40e-01 Gb + Compute : 0.002707 seconds 4.04e-03 Gb + State 1: E(PT2) corr: -0.00034963 + State 2: E(PT2) corr: -0.00033228 + State 3: E(PT2) corr: -0.00035252 + State 4: E(PT2) corr: -0.00021872 + State 5: E(PT2) corr: -0.00025216 + State 6: E(PT2) corr: -0.00066114 + State 7: E(PT2) corr: -0.00065312 + State 8: E(PT2) corr: -0.00033673 + State 9: E(PT2) corr: -0.00040410 + State 10: E(PT2) corr: -0.00041871 + Root E(0) E(2) + 1 -11.53076461 -11.53111423 + 2 -11.45058549 -11.45091777 + 3 -11.45057767 -11.45093019 + 4 -11.38182413 -11.38204284 + 5 -11.38181149 -11.38206365 + 6 -11.38032448 -11.38098561 + 7 -11.37674422 -11.37739734 + 8 -11.37045412 -11.37079085 + 9 -11.37036674 -11.37077084 + 10 -11.37034361 -11.37076232 + ......................................................................................| + Total time spent building PT1: 0.710842 seconds + FOIS compressed from: 9787 → 9787 (thresh_foi = 1.0e-05) + + Variational space increased from: 36 → 4751 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.357872 seconds + |== BST CI ======================================================== + Solve CI with # variables: 4751 + Cache Hamiltonian: 0.465364 seconds (84.40 k allocations: 609.507 MiB) + Iter: 1 SS: 10 E: -11.53076461 -11.45058550 -11.45057768 -11.38182429 -11.38181166 -11.38032451 -11.37674424 -11.37045413 -11.37036674 -11.37034363 R: 1.3e-02 1.2e-02 1.2e-02 9.7e-03 1.0e-02 1.5e-02 1.5e-02 1.2e-02 1.2e-02 1.2e-02 LinDep: 2.0e-15* + Iter: 2 SS: 20 E: -11.53111115 -11.45092699 -11.45091081 -11.38206649 -11.38201811 -11.38092396 -11.37735045 -11.37078938 -11.37076633 -11.37075541 R: 1.6e-03 2.9e-03 2.3e-03 3.4e-03 1.8e-03 4.4e-03 4.4e-03 2.7e-03 3.5e-03 3.8e-03 LinDep: 8.9e-16* + Iter: 3 SS: 30 E: -11.53111566 -11.45096008 -11.45092935 -11.38214623 -11.38203156 -11.38102000 -11.37743959 -11.37083127 -11.37082909 -11.37081668 R: 2.6e-04 1.5e-03 1.2e-03 2.7e-03 1.1e-03 3.1e-03 2.6e-03 2.3e-03 2.6e-03 1.2e-03 LinDep: 3.1e-15* + Iter: 4 SS: 40 E: -11.53111582 -11.45096649 -11.45093362 -11.38217617 -11.38203678 -11.38106219 -11.37746526 -11.37086362 -11.37085510 -11.37082035 R: 7.4e-05 5.7e-04 4.3e-04 1.8e-03 7.9e-04 2.0e-03 1.3e-03 2.1e-03 1.6e-03 3.1e-04 LinDep: 1.3e-15* + Iter: 5 SS: 50 E: -11.53111583 -11.45096747 -11.45093415 -11.38219022 -11.38204013 -11.38108107 -11.37747300 -11.37088804 -11.37086783 -11.37082058 R: 2.4e-05 2.3e-04 1.6e-04 1.1e-03 5.9e-04 1.5e-03 8.8e-04 1.7e-03 1.1e-03 7.8e-05 LinDep: 8.9e-16* + Iter: 6 SS: 60 E: -11.53111583* -11.45096762 -11.45093422 -11.38219493 -11.38204144 -11.38109238 -11.37747623 -11.37090111 -11.37087327 -11.37082060 R: 6.8e-06* 9.1e-05 6.3e-05 5.4e-04 3.0e-04 1.0e-03 4.9e-04 9.6e-04 6.0e-04 3.9e-05 LinDep: 4.2e-15* + Iter: 7 SS: 70 E: -11.53111583* -11.45096764 -11.45093422 -11.38219569 -11.38204167 -11.38109503 -11.37747697 -11.37090424 -11.37087428 -11.37082061 R: 1.8e-06* 2.2e-05 1.9e-05 1.7e-04 1.0e-04 2.9e-04 1.9e-04 4.6e-04 2.1e-04 1.5e-05 LinDep: 2.4e-15* + Iter: 8 SS: 80 E: -11.53111583* -11.45096764* -11.45093423* -11.38219576 -11.38204170 -11.38109530 -11.37747705 -11.37090475 -11.37087439 -11.37082061* R: 7.5e-07* 5.5e-06* 6.1e-06* 5.6e-05 4.4e-05 1.5e-04 6.1e-05 1.5e-04 7.2e-05 7.1e-06* LinDep: 2.7e-15* + Iter: 9 SS: 90 E: -11.53111583* -11.45096764* -11.45093423* -11.38219577 -11.38204171 -11.38109537 -11.37747706 -11.37090481 -11.37087440 -11.37082061* R: 2.4e-07* 1.8e-06* 2.2e-06* 2.2e-05 2.1e-05 6.7e-05 3.2e-05 7.1e-05 2.9e-05 4.8e-06* LinDep: 3.8e-15* + Iter: 10 SS: 100 E: -11.53111583* -11.45096764* -11.45093423* -11.38219577* -11.38204171* -11.38109538 -11.37747706 -11.37090483 -11.37087441 -11.37082061* R: 7.1e-08* 5.8e-07* 6.1e-07* 9.2e-06* 6.2e-06* 2.5e-05 1.6e-05 3.8e-05 1.3e-05 2.7e-06* LinDep: 8.0e-15* + Iter: 11 SS: 110 E: -11.53111583* -11.45096764* -11.45093423* -11.38219577* -11.38204171* -11.38109539* -11.37747706* -11.37090483 -11.37087441* -11.37082061* R: 2.4e-08* 2.7e-07* 2.5e-07* 5.4e-06* 3.4e-06* 9.2e-06* 8.6e-06* 2.2e-05 7.5e-06* 1.2e-06* LinDep: 1.4e-14* + Iter: 12 SS: 120 E: -11.53111583* -11.45096764* -11.45093423* -11.38219577* -11.38204171* -11.38109539* -11.37747706* -11.37090483* -11.37087441* -11.37082061* R: 8.1e-09* 9.8e-08* 9.6e-08* 2.6e-06* 1.6e-06* 4.3e-06* 3.3e-06* 7.8e-06* 3.7e-06* 6.2e-07* LinDep: 1.9e-14* + Diagonalization time: 2.678608 seconds + Compute : 0.065275 seconds (46.45 k allocations: 100.412 MiB) + Root Energy S2 + 1 -11.53111583 0.00000010 + 2 -11.45096764 2.00000005 + 3 -11.45093423 2.00000004 + 4 -11.38219577 2.00000019 + 5 -11.38204171 2.00000004 + 6 -11.38109539 0.00000146 + 7 -11.37747706 0.00000120 + 8 -11.37090483 0.00181120 + 9 -11.37087441 2.00000116 + 10 -11.37082061 5.99819311 + ==================================================================| + E(Reference): -11.53076461 -11.45058549 -11.45057767 -11.38182413 -11.38181149 -11.38032448 -11.37674422 -11.37045412 -11.37036674 -11.37034361 + E(PT2): -11.53111423 -11.45091777 -11.45093019 -11.38204284 -11.38206365 -11.38098561 -11.37739734 -11.37079085 -11.37077084 -11.37076232 + E(BST): -11.53111583 -11.45096764 -11.45093423 -11.38219577 -11.38204171 -11.38109539 -11.37747706 -11.37090483 -11.37087441 -11.37082061 + + + + + =================================================================== + BST Iteration: 2 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 4751 → 975 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.244879 seconds (247.03 k allocations: 114.336 MiB) + Compute : 0.013645 seconds (43.35 k allocations: 10.867 MiB) + Root Energy S2 + 1 -11.53111519 0.00000097 + 2 -11.45096613 2.00000022 + 3 -11.45093273 2.00000021 + 4 -11.38219309 2.00000022 + 5 -11.38203866 2.00000008 + 6 -11.38109252 0.00000292 + 7 -11.37747410 0.00000378 + 8 -11.37090246 0.00181542 + 9 -11.37087153 2.00000220 + 10 -11.37081781 5.99818993 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000035 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 2.002361 seconds (870.99 k allocations: 1.257 GiB, 22.81% gc time, 3.88% compilation time) + Now collect thread results : 0.000013 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 12165 → 12165 + Compute Compressed FOIS: 2.016066 seconds 1.36e+00 Gb + Total time spent building FOIS: 2.016066 seconds + + Compute PT1 wavefunction. Reference space dim: 975 + + |...................................BST-PT2............................................ + Length of input FOIS: 12165 + Compute : 0.674613 seconds 6.04e-01 Gb + Compute : 0.004290 seconds 1.35e-02 Gb + State 1: E(PT2) corr: -0.00000083 + State 2: E(PT2) corr: -0.00000161 + State 3: E(PT2) corr: -0.00000156 + State 4: E(PT2) corr: -0.00000357 + State 5: E(PT2) corr: -0.00000295 + State 6: E(PT2) corr: -0.00000368 + State 7: E(PT2) corr: -0.00000369 + State 8: E(PT2) corr: -0.00000490 + State 9: E(PT2) corr: -0.00000648 + State 10: E(PT2) corr: -0.00000357 + Root E(0) E(2) + 1 -11.53111519 -11.53111601 + 2 -11.45096613 -11.45096774 + 3 -11.45093273 -11.45093428 + 4 -11.38219309 -11.38219666 + 5 -11.38203866 -11.38204160 + 6 -11.38109252 -11.38109620 + 7 -11.37747410 -11.37747780 + 8 -11.37090246 -11.37090736 + 9 -11.37087153 -11.37087801 + 10 -11.37081781 -11.37082138 + ......................................................................................| + Total time spent building PT1: 0.972319 seconds + FOIS compressed from: 12165 → 12057 (thresh_foi = 1.0e-05) + + Variational space increased from: 975 → 5413 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.023525 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5413 + Cache Hamiltonian: 0.737528 seconds (104.32 k allocations: 814.308 MiB, 18.75% gc time) + Iter: 1 SS: 10 E: -11.53111587 -11.45096768 -11.45093427 -11.38219592 -11.38204177 -11.38109566 -11.37747740 -11.37090557 -11.37087532 -11.37082090 R: 2.7e-04 2.7e-04 2.4e-04 4.4e-04 2.1e-04 5.3e-04 4.6e-04 8.1e-04 8.7e-04 4.7e-04 LinDep: 3.6e-15* + Iter: 2 SS: 20 E: -11.53111604 -11.45096784 -11.45093439 -11.38219645 -11.38204189 -11.38109629 -11.37747791 -11.37090728 -11.37087749 -11.37082150 R: 8.9e-05 8.6e-05 7.1e-05 2.1e-04 8.9e-05 1.4e-04 1.3e-04 2.4e-04 3.0e-04 1.4e-04 LinDep: 1.3e-15* + Iter: 3 SS: 30 E: -11.53111606 -11.45096786 -11.45093440 -11.38219670 -11.38204192 -11.38109635 -11.37747795 -11.37090744 -11.37087783 -11.37082156 R: 1.6e-05 5.4e-05 3.3e-05 2.2e-04 6.4e-05 6.6e-05 4.7e-05 9.0e-05 2.0e-04 5.2e-05 LinDep: 0.0e+00* + Iter: 4 SS: 40 E: -11.53111606* -11.45096787 -11.45093440 -11.38219689 -11.38204194 -11.38109636 -11.37747796 -11.37090747 -11.37087801 -11.37082157 R: 2.3e-06* 2.0e-05 1.2e-05 9.7e-05 3.8e-05 3.3e-05 2.1e-05 4.7e-05 1.1e-04 2.6e-05 LinDep: 6.7e-15* + Iter: 5 SS: 50 E: -11.53111606* -11.45096787* -11.45093441* -11.38219691 -11.38204194 -11.38109636 -11.37747796 -11.37090747 -11.37087805 -11.37082157 R: 6.5e-07* 5.6e-06* 3.6e-06* 3.4e-05 2.0e-05 1.4e-05 1.0e-05 2.8e-05 4.6e-05 1.3e-05 LinDep: 3.1e-15* + Iter: 6 SS: 60 E: -11.53111606* -11.45096787* -11.45093441* -11.38219692 -11.38204194 -11.38109637* -11.37747796* -11.37090748 -11.37087806 -11.37082157* R: 2.6e-07* 2.1e-06* 1.3e-06* 1.5e-05 1.0e-05 8.6e-06* 7.2e-06* 1.7e-05 2.3e-05 7.2e-06* LinDep: 5.1e-15* + Iter: 7 SS: 70 E: -11.53111606* -11.45096787* -11.45093441* -11.38219692 -11.38204194* -11.38109637* -11.37747796* -11.37090748 -11.37087806 -11.37082157* R: 1.0e-07* 1.0e-06* 5.8e-07* 1.0e-05 5.2e-06* 5.6e-06* 5.3e-06* 1.1e-05 1.6e-05 4.1e-06* LinDep: 2.2e-16* + Iter: 8 SS: 80 E: -11.53111606* -11.45096787* -11.45093441* -11.38219692* -11.38204194* -11.38109637* -11.37747796* -11.37090748* -11.37087806 -11.37082157* R: 3.9e-08* 4.2e-07* 3.6e-07* 6.8e-06* 3.4e-06* 4.1e-06* 3.9e-06* 7.3e-06* 1.2e-05 2.1e-06* LinDep: 1.3e-15* + Iter: 9 SS: 90 E: -11.53111606* -11.45096787* -11.45093441* -11.38219692* -11.38204194* -11.38109637* -11.37747796* -11.37090748* -11.37087806* -11.37082157* R: 1.6e-08* 1.7e-07* 2.0e-07* 4.5e-06* 2.5e-06* 3.3e-06* 2.3e-06* 4.7e-06* 7.8e-06* 1.1e-06* LinDep: 1.0e-15* + Diagonalization time: 2.949781 seconds + Compute : 0.073353 seconds (48.87 k allocations: 123.400 MiB) + Root Energy S2 + 1 -11.53111606 0.00000007 + 2 -11.45096787 2.00000004 + 3 -11.45093441 2.00000003 + 4 -11.38219692 2.00000006 + 5 -11.38204194 2.00000003 + 6 -11.38109637 0.00000219 + 7 -11.37747796 0.00000122 + 8 -11.37090748 0.00005827 + 9 -11.37087806 1.99999904 + 10 -11.37082157 5.99994664 + ==================================================================| + E(Reference): -11.53111519 -11.45096613 -11.45093273 -11.38219309 -11.38203866 -11.38109252 -11.37747410 -11.37090246 -11.37087153 -11.37081781 + E(PT2): -11.53111601 -11.45096774 -11.45093428 -11.38219666 -11.38204160 -11.38109620 -11.37747780 -11.37090736 -11.37087801 -11.37082138 + E(BST): -11.53111606 -11.45096787 -11.45093441 -11.38219692 -11.38204194 -11.38109637 -11.37747796 -11.37090748 -11.37087806 -11.37082157 + +*Converged E(Ref): -11.53111519 -11.45096613 -11.45093273 -11.38219309 -11.38203866 -11.38109252 -11.37747410 -11.37090246 -11.37087153 -11.37081781 +*Converged E(BST): -11.53111606 -11.45096787 -11.45093441 -11.38219692 -11.38204194 -11.38109637 -11.37747796 -11.37090748 -11.37087806 -11.37082157 + + Energies per BST iteration: + Projected Energies: + Iter: 1 -11.53076461 -11.45058549 -11.45057767 -11.38182413 -11.38181149 -11.38032448 -11.37674422 -11.37045412 -11.37036674 -11.37034361 Dim: 36 + Iter: 2 -11.53111519 -11.45096613 -11.45093273 -11.38219309 -11.38203866 -11.38109252 -11.37747410 -11.37090246 -11.37087153 -11.37081781 Dim: 975 + + Variational Energies: + Iter: 1 -11.53111583 -11.45096764 -11.45093423 -11.38219577 -11.38204171 -11.38109539 -11.37747706 -11.37090483 -11.37087441 -11.37082061 Dim: 4751 + Iter: 2 -11.53111606 -11.45096787 -11.45093441 -11.38219692 -11.38204194 -11.38109637 -11.37747796 -11.37090748 -11.37087806 -11.37082157 Dim: 5413 + ───────────────────────────────────────────────────────────────────────── + Time Allocations + ─────────────────────── ──────────────────────── + Tot / % measured: 27.7s / 94.6% 9.26GiB / 97.2% + + Section ncalls time %tot avg alloc %tot avg + ───────────────────────────────────────────────────────────────────────── + FOIS 2 17.1s 65.3% 8.57s 3.81GiB 42.4% 1.91GiB + CI big 2 6.99s 26.6% 3.49s 4.17GiB 46.4% 2.09GiB + PT1 2 1.68s 6.4% 842ms 0.93GiB 10.4% 477MiB + add 2 359ms 1.4% 179ms 41.3MiB 0.4% 20.6MiB + compress 4 43.7ms 0.2% 10.9ms 23.6MiB 0.3% 5.90MiB + S2 2 21.2ms 0.1% 10.6ms 12.9MiB 0.1% 6.43MiB + project 2 1.48ms 0.0% 740μs 2.74MiB 0.0% 1.37MiB + s2 extension 2 8.04μs 0.0% 4.02μs 0.00B 0.0% 0.00B + ───────────────────────────────────────────────────────────────────────── + ==================================================================| + max_iter : 200 + nbody : 4 + H0 : Hcmf + thresh_var : 0.0005 + thresh_foi : 1.0e-6 + thresh_pt : 0.0001 + thresh_spin : nothing + ci_conv : 1.0e-5 + ci_max_iter : 50 + ci_max_ss_vecs : 12 + ci_lindep_thresh : 1.0e-10 + resolve_ss : false + do_pt : true + tol_tucker : 0.0001 + + + + =================================================================== + BST Iteration: 1 epsilon: 0.00050000 + =================================================================== + Ref state compressed from: 5413 → 2054 (thresh_var = 5.0e-04) + Compute zeroth-order energy: 0.371519 seconds (258.86 k allocations: 220.677 MiB) + Compute : 0.022749 seconds (46.67 k allocations: 26.378 MiB) + Root Energy S2 + 1 -11.53111575 0.00000024 + 2 -11.45096751 2.00000008 + 3 -11.45093402 2.00000007 + 4 -11.38219629 2.00000010 + 5 -11.38204134 2.00000005 + 6 -11.38109559 0.00000342 + 7 -11.37747732 0.00000167 + 8 -11.37090667 0.00005963 + 9 -11.37087726 1.99999938 + 10 -11.37082089 5.99994533 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000037 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 2.597835 seconds (817.92 k allocations: 1.886 GiB, 12.30% gc time, 1.84% compilation time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 20556 → 20468 + Iter: 2 20468 → 20468 + Compute Compressed FOIS: 2.658118 seconds 2.05e+00 Gb + Total time spent building FOIS: 2.658118 seconds + + Compute PT1 wavefunction. Reference space dim: 2054 + + |...................................BST-PT2............................................ + Length of input FOIS: 20468 + Compute : 1.626738 seconds 1.30e+00 Gb + Compute : 0.006993 seconds 1.67e-02 Gb + State 1: E(PT2) corr: -0.00000032 + State 2: E(PT2) corr: -0.00000038 + State 3: E(PT2) corr: -0.00000040 + State 4: E(PT2) corr: -0.00000069 + State 5: E(PT2) corr: -0.00000060 + State 6: E(PT2) corr: -0.00000109 + State 7: E(PT2) corr: -0.00000099 + State 8: E(PT2) corr: -0.00000130 + State 9: E(PT2) corr: -0.00000144 + State 10: E(PT2) corr: -0.00000086 + Root E(0) E(2) + 1 -11.53111575 -11.53111607 + 2 -11.45096751 -11.45096789 + 3 -11.45093402 -11.45093442 + 4 -11.38219629 -11.38219698 + 5 -11.38204134 -11.38204193 + 6 -11.38109559 -11.38109667 + 7 -11.37747732 -11.37747831 + 8 -11.37090667 -11.37090797 + 9 -11.37087726 -11.37087869 + 10 -11.37082089 -11.37082175 + ......................................................................................| + Total time spent building PT1: 2.264529 seconds + FOIS compressed from: 20468 → 19746 (thresh_foi = 1.0e-06) + + Variational space increased from: 2054 → 5478 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.030337 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5478 + Cache Hamiltonian: 0.841888 seconds (116.20 k allocations: 851.261 MiB) + Iter: 1 SS: 10 E: -11.53111607 -11.45096789 -11.45093442 -11.38219699 -11.38204196 -11.38109654 -11.37747816 -11.37090789 -11.37087856 -11.37082172 R: 1.2e-05 1.5e-05 1.7e-05 3.7e-05 3.2e-05 8.5e-05 5.7e-05 5.5e-05 6.9e-05 3.8e-05 LinDep: 4.6e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45096789* -11.45093442* -11.38219699 -11.38204196* -11.38109658 -11.37747818 -11.37090790 -11.37087857 -11.37082172 R: 1.7e-06* 3.9e-06* 4.3e-06* 1.1e-05 6.7e-06* 2.6e-05 2.5e-05 1.7e-05 2.0e-05 1.0e-05 LinDep: 5.4e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45096789* -11.45093442* -11.38219699* -11.38204196* -11.38109658* -11.37747818* -11.37090790* -11.37087858* -11.37082172* R: 5.0e-07* 1.9e-06* 2.1e-06* 7.4e-06* 4.7e-06* 6.7e-06* 7.1e-06* 8.8e-06* 9.7e-06* 3.7e-06* LinDep: 5.7e-15* + Diagonalization time: 1.480967 seconds + Compute : 0.118655 seconds (50.26 k allocations: 126.397 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45096789 2.00000002 + 3 -11.45093442 2.00000002 + 4 -11.38219699 2.00000003 + 5 -11.38204196 2.00000002 + 6 -11.38109658 0.00000020 + 7 -11.37747818 0.00000029 + 8 -11.37090790 0.00000469 + 9 -11.37087858 2.00000044 + 10 -11.37082172 5.99999587 + ==================================================================| + E(Reference): -11.53111575 -11.45096751 -11.45093402 -11.38219629 -11.38204134 -11.38109559 -11.37747732 -11.37090667 -11.37087726 -11.37082089 + E(PT2): -11.53111607 -11.45096789 -11.45093442 -11.38219698 -11.38204193 -11.38109667 -11.37747831 -11.37090797 -11.37087869 -11.37082175 + E(BST): -11.53111607 -11.45096789 -11.45093442 -11.38219699 -11.38204196 -11.38109658 -11.37747818 -11.37090790 -11.37087858 -11.37082172 + +*Converged E(Ref): -11.53111575 -11.45096751 -11.45093402 -11.38219629 -11.38204134 -11.38109559 -11.37747732 -11.37090667 -11.37087726 -11.37082089 +*Converged E(BST): -11.53111607 -11.45096789 -11.45093442 -11.38219699 -11.38204196 -11.38109658 -11.37747818 -11.37090790 -11.37087858 -11.37082172 + + Energies per BST iteration: + Projected Energies: + Iter: 1 -11.53111575 -11.45096751 -11.45093402 -11.38219629 -11.38204134 -11.38109559 -11.37747732 -11.37090667 -11.37087726 -11.37082089 Dim: 2054 + + Variational Energies: + Iter: 1 -11.53111607 -11.45096789 -11.45093442 -11.38219699 -11.38204196 -11.38109658 -11.37747818 -11.37090790 -11.37087858 -11.37082172 Dim: 5478 + ───────────────────────────────────────────────────────────────────────── + Time Allocations + ─────────────────────── ──────────────────────── + Tot / % measured: 7.84s / 95.0% 5.07GiB / 95.2% + + Section ncalls time %tot avg alloc %tot avg + ───────────────────────────────────────────────────────────────────────── + FOIS 1 2.66s 35.7% 2.66s 1.91GiB 39.5% 1.91GiB + CI big 1 2.45s 32.9% 2.45s 1.36GiB 28.2% 1.36GiB + PT1 1 2.26s 30.4% 2.26s 1.51GiB 31.2% 1.51GiB + compress 2 37.5ms 0.5% 18.8ms 19.3MiB 0.4% 9.66MiB + S2 1 22.7ms 0.3% 22.7ms 26.4MiB 0.5% 26.4MiB + add 1 8.79ms 0.1% 8.79ms 9.56MiB 0.2% 9.56MiB + project 1 1.23ms 0.0% 1.23ms 2.13MiB 0.0% 2.13MiB + s2 extension 1 1.74μs 0.0% 1.74μs 0.00B 0.0% 0.00B + ───────────────────────────────────────────────────────────────────────── + ==================================================================| \ No newline at end of file diff --git a/examples/tetracene_dimer/tpsci.jl b/examples/tetracene_dimer/tpsci.jl new file mode 100644 index 0000000..3bfe6bb --- /dev/null +++ b/examples/tetracene_dimer/tpsci.jl @@ -0,0 +1,69 @@ +using QCBase +using Printf +using FermiCG +using NPZ +using InCoreIntegrals +using RDM +using JLD2 + +@load "data_cmf_TD_12.jld2" +M = 50 +#@load "cmf_op_TD_with_ops.jld2" +display(clusters) +display(init_fspace) +ref_fspace = FockConfig(init_fspace) +ecore = ints.h0 + +cluster_bases = FermiCG.compute_cluster_eigenbasis_spin(ints, clusters, d1, [3,3], ref_fspace, max_roots=M, verbose=1); + +clustered_ham = FermiCG.extract_ClusteredTerms(ints, clusters) +cluster_ops = FermiCG.compute_cluster_ops(cluster_bases, ints); + +FermiCG.add_cmf_operators!(cluster_ops, cluster_bases, ints, d1.a, d1.b); + +nroots = 10 +ci_vector = FermiCG.TPSCIstate(clusters, FermiCG.FockConfig(init_fspace), R=nroots); + +# Add the lowest energy single exciton to basis +ci_vector[FermiCG.FockConfig(init_fspace)][FermiCG.ClusterConfig([1,1])] = zeros(Float64,nroots) +ci_vector[FermiCG.FockConfig(init_fspace)][FermiCG.ClusterConfig([2,1])] = zeros(Float64,nroots) +ci_vector[FermiCG.FockConfig(init_fspace)][FermiCG.ClusterConfig([1,2])] = zeros(Float64,nroots) +ci_vector[FermiCG.FockConfig(init_fspace)][FermiCG.ClusterConfig([3,1])] = zeros(Float64,nroots) +ci_vector[FermiCG.FockConfig(init_fspace)][FermiCG.ClusterConfig([1,3])] = zeros(Float64,nroots) +ci_vector[FermiCG.FockConfig(init_fspace)][FermiCG.ClusterConfig([4,1])] = zeros(Float64,nroots) +ci_vector[FermiCG.FockConfig(init_fspace)][FermiCG.ClusterConfig([1,4])] = zeros(Float64,nroots) + +# TT states ms=0 +ci_vector[FermiCG.FockConfig(init_fspace)][FermiCG.ClusterConfig([2,2])] = zeros(Float64,nroots) + + + +# Spin-flip states +fspace_0 = FermiCG.FockConfig(init_fspace) + +## ba +tmp_fspace = FermiCG.replace(fspace_0, (1,2), ([4,2],[2,4])) +FermiCG.add_fockconfig!(ci_vector, tmp_fspace) +ci_vector[tmp_fspace][FermiCG.ClusterConfig([1,1])] = zeros(Float64,nroots) + + +## ab +tmp_fspace = FermiCG.replace(fspace_0, (1,2), ([2,4],[4,2])) +FermiCG.add_fockconfig!(ci_vector, tmp_fspace) +ci_vector[tmp_fspace][FermiCG.ClusterConfig([1,1])] = zeros(Float64,nroots) + + +FermiCG.eye!(ci_vector) + +#ci_vector = FermiCG.add_spin_focksectors(ci_vector) + +eci, v = FermiCG.tps_ci_direct(ci_vector, cluster_ops, clustered_ham); + +e0a, v0a = FermiCG.tpsci_ci(v, cluster_ops, clustered_ham, + incremental = true, + thresh_cipsi = 1e-3, + thresh_foi = 1e-5, + thresh_asci = -1, + max_mem_ci = 100.0); + + diff --git a/examples/tetracene_dimer/tpsci.out b/examples/tetracene_dimer/tpsci.out new file mode 100644 index 0000000..881704c --- /dev/null +++ b/examples/tetracene_dimer/tpsci.out @@ -0,0 +1,2820 @@ +IDX001:DIM4096:001|002|003|004|005|006| +IDX002:DIM4096:007|008|009|010|011|012| +2-element Vector{Tuple{Int64, Int64}}: + (3, 3) + (3, 3) +IDX001:DIM4096:001|002|003|004|005|006| + Number of embedded electrons a,b: 3.000000 3.000000 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 0 Dimension: 6 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 1 Dimension: 6 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 1 Dimension: 36 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 2 Dimension: 15 + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 0 Dimension: 15 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 1 Dimension: 90 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 2 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 3 Dimension: 20 + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 0 Dimension: 20 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 2 Dimension: 225 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 3 Dimension: 120 + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 4 Dimension: 15 + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 1 Dimension: 120 + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 0 Dimension: 15 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 2 Dimension: 300 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 3 Dimension: 300 + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 4 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 5 Dimension: 6 + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 1 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 0 Dimension: 6 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 4 Dimension: 225 + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 5 Dimension: 36 + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 6 Dimension: 1 + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 2 Dimension: 225 + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 1 Dimension: 36 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 0 Dimension: 1 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 3 Dimension: 300 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 4 Dimension: 300 + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 5 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 6 Dimension: 6 + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 2 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 1 Dimension: 6 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 4 Dimension: 225 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 5 Dimension: 120 + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 6 Dimension: 15 + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 3 Dimension: 120 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 2 Dimension: 15 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 4 Dimension: 90 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 5 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 6 Dimension: 20 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 3 Dimension: 20 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 5 Dimension: 36 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 6 Dimension: 15 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 4 Dimension: 15 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 5 Dimension: 6 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 6 Dimension: 6 + + + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 3 Dimension: 20 + State 1 Energy: -2.99638284 S2: 3.75000000 + State 2 Energy: -2.88383921 S2: 3.75000000 + State 3 Energy: -2.81818966 S2: 3.75000000 + State 4 Energy: -2.80752327 S2: 3.75000000 + State 5 Energy: -2.77735355 S2: 3.75000000 + State 6 Energy: -2.76423484 S2: 3.75000000 + State 7 Energy: -2.73259070 S2: 3.75000000 + State 8 Energy: -2.72949185 S2: 3.75000000 + State 9 Energy: -2.68198289 S2: 3.75000000 + State 10 Energy: -2.67521714 S2: 3.75000000 + State 11 Energy: -2.61160426 S2: 3.75000000 + State 12 Energy: -2.58870489 S2: 3.75000000 + State 13 Energy: -2.56796539 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 6 Dimension: 15 + State 1 Energy: -2.99065199 S2: 2.00000000 + State 2 Energy: -2.87863435 S2: 2.00000000 + State 3 Energy: -2.87678494 S2: 2.00000000 + State 4 Energy: -2.77442572 S2: 2.00000000 + State 5 Energy: -2.76051256 S2: 2.00000000 + State 6 Energy: -2.71795311 S2: 2.00000000 + State 7 Energy: -2.70595542 S2: 2.00000000 + State 8 Energy: -2.67305398 S2: 2.00000000 + State 9 Energy: -2.66890071 S2: 2.00000000 + State 10 Energy: -2.63302672 S2: 2.00000000 + State 11 Energy: -2.59348889 S2: 2.00000000 + State 12 Energy: -2.54631033 S2: 2.00000000 + State 13 Energy: -2.46523251 S2: 2.00000000 + State 14 Energy: -2.44050092 S2: 2.00000000 + State 15 Energy: -2.34423180 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 4 Dimension: 15 + State 1 Energy: -3.49557589 S2: 6.00000000 + State 2 Energy: -3.43078008 S2: 6.00000000 + State 3 Energy: -3.39246855 S2: 6.00000000 + State 4 Energy: -3.29988922 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 5 Dimension: 36 + State 1 Energy: -2.99065199 S2: 2.00000000 + State 2 Energy: -2.98799697 S2: 0.00000000 + State 3 Energy: -2.95989787 S2: -0.00000000 + State 4 Energy: -2.94909651 S2: 0.00000000 + State 5 Energy: -2.87863435 S2: 2.00000000 + State 6 Energy: -2.87678494 S2: 2.00000000 + State 7 Energy: -2.86102327 S2: 0.00000000 + State 8 Energy: -2.82134157 S2: -0.00000000 + State 9 Energy: -2.77442572 S2: 2.00000000 + State 10 Energy: -2.76051256 S2: 2.00000000 + State 11 Energy: -2.74518488 S2: -0.00000000 + State 12 Energy: -2.74402120 S2: 0.00000000 + State 13 Energy: -2.72389141 S2: 0.00000000 + State 14 Energy: -2.71795311 S2: 2.00000000 + State 15 Energy: -2.70595542 S2: 2.00000000 + State 16 Energy: -2.67305398 S2: 2.00000000 + State 17 Energy: -2.66890071 S2: 2.00000000 + State 18 Energy: -2.66241469 S2: -0.00000000 + State 19 Energy: -2.65024233 S2: 0.00000000 + State 20 Energy: -2.64486495 S2: -0.00000000 + State 21 Energy: -2.63302672 S2: 2.00000000 + State 22 Energy: -2.62926777 S2: 0.00000000 + State 23 Energy: -2.59348889 S2: 2.00000000 + State 24 Energy: -2.54631033 S2: 2.00000000 + State 25 Energy: -2.53388766 S2: -0.00000000 + State 26 Energy: -2.52243897 S2: -0.00000000 + State 27 Energy: -2.50761018 S2: 0.00000000 + State 28 Energy: -2.50757018 S2: 0.00000000 + State 29 Energy: -2.46523251 S2: 2.00000000 + State 30 Energy: -2.44050092 S2: 2.00000000 + State 31 Energy: -2.40102212 S2: -0.00000000 + State 32 Energy: -2.35460532 S2: 0.00000000 + State 33 Energy: -2.34423180 S2: 2.00000000 + State 34 Energy: -2.34123645 S2: 0.00000000 + State 35 Energy: -2.31824281 S2: -0.00000000 + State 36 Energy: -2.27326233 S2: 0.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 1 Dimension: 90 + State 1 Energy: -3.04947170 S2: 0.75000000 + State 2 Energy: -3.03444035 S2: 0.75000000 + State 3 Energy: -2.99638284 S2: 3.75000000 + State 4 Energy: -2.96927310 S2: 0.75000000 + State 5 Energy: -2.96533131 S2: 0.75000000 + State 6 Energy: -2.92962057 S2: 0.75000000 + State 7 Energy: -2.91751359 S2: 0.75000000 + State 8 Energy: -2.88383921 S2: 3.75000000 + State 9 Energy: -2.86551488 S2: 0.75000000 + State 10 Energy: -2.86382878 S2: 0.75000000 + State 11 Energy: -2.85058355 S2: 0.75000000 + State 12 Energy: -2.83263872 S2: 0.75000000 + State 13 Energy: -2.82707425 S2: 0.75000000 + State 14 Energy: -2.81818966 S2: 3.75000000 + State 15 Energy: -2.80845879 S2: 0.75000000 + State 16 Energy: -2.80752327 S2: 3.75000000 + State 17 Energy: -2.79051317 S2: 0.75000000 + State 18 Energy: -2.77983412 S2: 0.75000000 + State 19 Energy: -2.77735355 S2: 3.75000000 + State 20 Energy: -2.77535615 S2: 0.75000000 + State 21 Energy: -2.76423484 S2: 3.75000000 + State 22 Energy: -2.75564249 S2: 0.75000000 + State 23 Energy: -2.74774111 S2: 0.75000000 + State 24 Energy: -2.73628118 S2: 0.75000000 + State 25 Energy: -2.73259070 S2: 3.75000000 + State 26 Energy: -2.72949185 S2: 3.75000000 + State 27 Energy: -2.72791995 S2: 0.75000000 + State 28 Energy: -2.72555083 S2: 0.75000000 + State 29 Energy: -2.71098512 S2: 0.75000000 + State 30 Energy: -2.70556947 S2: 0.75000000 + State 31 Energy: -2.68653102 S2: 0.75000000 + State 32 Energy: -2.68198289 S2: 3.75000000 + State 33 Energy: -2.67521714 S2: 3.75000000 + State 34 Energy: -2.66053428 S2: 0.75000000 + State 35 Energy: -2.65322480 S2: 0.75000000 + State 36 Energy: -2.65218982 S2: 0.75000000 + State 37 Energy: -2.64652350 S2: 0.75000000 + State 38 Energy: -2.64162787 S2: 0.75000000 + State 39 Energy: -2.63546305 S2: 0.75000000 + State 40 Energy: -2.63154588 S2: 0.75000000 + State 41 Energy: -2.62163319 S2: 0.75000000 + State 42 Energy: -2.61160426 S2: 3.75000000 + State 43 Energy: -2.61116785 S2: 0.75000000 + State 44 Energy: -2.60704851 S2: 0.75000000 + State 45 Energy: -2.60212156 S2: 0.75000000 + State 46 Energy: -2.58870489 S2: 3.75000000 + State 47 Energy: -2.56874048 S2: 0.75000000 + State 48 Energy: -2.56796539 S2: 3.75000000 + State 49 Energy: -2.56178683 S2: 0.75000000 + State 50 Energy: -2.55962088 S2: 0.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 5 Dimension: 6 + State 1 Energy: -2.16516431 S2: 0.75000000 + State 2 Energy: -2.14541053 S2: 0.75000000 + State 3 Energy: -2.02057114 S2: 0.75000000 + State 4 Energy: -1.91352244 S2: 0.75000000 + State 5 Energy: -1.84046579 S2: 0.75000000 + State 6 Energy: -1.80240708 S2: 0.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 2 Dimension: 225 + State 1 Energy: -3.68263587 S2: -0.00000000 + State 2 Energy: -3.63660146 S2: 2.00000000 + State 3 Energy: -3.61737232 S2: 2.00000000 + State 4 Energy: -3.60481282 S2: 0.00000000 + State 5 Energy: -3.56895254 S2: -0.00000000 + State 6 Energy: -3.54193644 S2: 2.00000000 + State 7 Energy: -3.52194721 S2: 0.00000000 + State 8 Energy: -3.52188510 S2: 2.00000000 + State 9 Energy: -3.51380789 S2: 0.00000000 + State 10 Energy: -3.51355694 S2: 2.00000000 + State 11 Energy: -3.50306248 S2: -0.00000000 + State 12 Energy: -3.49557589 S2: 6.00000000 + State 13 Energy: -3.49074129 S2: -0.00000000 + State 14 Energy: -3.46618866 S2: -0.00000000 + State 15 Energy: -3.45726721 S2: 2.00000000 + State 16 Energy: -3.45693838 S2: 2.00000000 + State 17 Energy: -3.44007893 S2: 2.00000000 + State 18 Energy: -3.43898439 S2: -0.00000000 + State 19 Energy: -3.43739155 S2: 2.00000000 + State 20 Energy: -3.43078008 S2: 6.00000000 + State 21 Energy: -3.42513169 S2: 2.00000000 + State 22 Energy: -3.41761033 S2: 0.00000000 + State 23 Energy: -3.41306833 S2: 2.00000000 + State 24 Energy: -3.40280860 S2: 2.00000000 + State 25 Energy: -3.40186016 S2: 2.00000000 + State 26 Energy: -3.39246855 S2: 6.00000000 + State 27 Energy: -3.38806372 S2: 0.00000000 + State 28 Energy: -3.38205388 S2: -0.00000000 + State 29 Energy: -3.37793057 S2: 0.00000000 + State 30 Energy: -3.37652365 S2: 2.00000000 + State 31 Energy: -3.37484963 S2: 2.00000000 + State 32 Energy: -3.36996723 S2: 2.00000000 + State 33 Energy: -3.35861673 S2: 2.00000000 + State 34 Energy: -3.34642676 S2: 2.00000000 + State 35 Energy: -3.34460150 S2: 2.00000000 + State 36 Energy: -3.33673482 S2: 2.00000000 + State 37 Energy: -3.33619517 S2: -0.00000000 + State 38 Energy: -3.33546183 S2: -0.00000000 + State 39 Energy: -3.33340943 S2: 0.00000000 + State 40 Energy: -3.33146992 S2: 2.00000000 + State 41 Energy: -3.33110617 S2: 2.00000000 + State 42 Energy: -3.31774104 S2: -0.00000000 + State 43 Energy: -3.31466699 S2: -0.00000000 + State 44 Energy: -3.30867126 S2: 0.00000000 + State 45 Energy: -3.30854593 S2: 2.00000000 + State 46 Energy: -3.30821139 S2: -0.00000000 + State 47 Energy: -3.30759898 S2: 2.00000000 + State 48 Energy: -3.29988922 S2: 6.00000000 + State 49 Energy: -3.29958606 S2: 2.00000000 + State 50 Energy: -3.29489839 S2: 0.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 0 Dimension: 6 + State 1 Energy: -1.23110825 S2: 0.75000000 + State 2 Energy: -1.18922898 S2: 0.75000000 + State 3 Energy: -1.08388884 S2: 0.75000000 + State 4 Energy: -0.97260313 S2: 0.75000000 + State 5 Energy: -0.88648433 S2: 0.75000000 + State 6 Energy: -0.85125372 S2: 0.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 1 Dimension: 6 + State 1 Energy: -1.23110825 S2: 0.75000000 + State 2 Energy: -1.18922898 S2: 0.75000000 + State 3 Energy: -1.08388884 S2: 0.75000000 + State 4 Energy: -0.97260313 S2: 0.75000000 + State 5 Energy: -0.88648433 S2: 0.75000000 + State 6 Energy: -0.85125372 S2: 0.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 0 Dimension: 20 + State 1 Energy: -2.99638284 S2: 3.75000000 + State 2 Energy: -2.88383921 S2: 3.75000000 + State 3 Energy: -2.81818966 S2: 3.75000000 + State 4 Energy: -2.80752327 S2: 3.75000000 + State 5 Energy: -2.77735355 S2: 3.75000000 + State 6 Energy: -2.76423484 S2: 3.75000000 + State 7 Energy: -2.73259070 S2: 3.75000000 + State 8 Energy: -2.72949185 S2: 3.75000000 + State 9 Energy: -2.68198289 S2: 3.75000000 + State 10 Energy: -2.67521714 S2: 3.75000000 + State 11 Energy: -2.61160426 S2: 3.75000000 + State 12 Energy: -2.58870489 S2: 3.75000000 + State 13 Energy: -2.56796539 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 5 Dimension: 90 + State 1 Energy: -3.61781735 S2: 0.75000000 + State 2 Energy: -3.60973981 S2: 0.75000000 + State 3 Energy: -3.55278414 S2: 3.75000000 + State 4 Energy: -3.52483355 S2: 0.75000000 + State 5 Energy: -3.52263033 S2: 0.75000000 + State 6 Energy: -3.50571900 S2: 0.75000000 + State 7 Energy: -3.48145825 S2: 0.75000000 + State 8 Energy: -3.44569190 S2: 3.75000000 + State 9 Energy: -3.42038575 S2: 0.75000000 + State 10 Energy: -3.41717245 S2: 0.75000000 + State 11 Energy: -3.41568839 S2: 0.75000000 + State 12 Energy: -3.39856506 S2: 0.75000000 + State 13 Energy: -3.38975498 S2: 0.75000000 + State 14 Energy: -3.38920247 S2: 3.75000000 + State 15 Energy: -3.38732755 S2: 0.75000000 + State 16 Energy: -3.36375289 S2: 3.75000000 + State 17 Energy: -3.35364268 S2: 0.75000000 + State 18 Energy: -3.34483821 S2: 0.75000000 + State 19 Energy: -3.34415106 S2: 0.75000000 + State 20 Energy: -3.34200253 S2: 3.75000000 + State 21 Energy: -3.32463229 S2: 3.75000000 + State 22 Energy: -3.31941728 S2: 0.75000000 + State 23 Energy: -3.31522555 S2: 0.75000000 + State 24 Energy: -3.31505709 S2: 0.75000000 + State 25 Energy: -3.30796019 S2: 0.75000000 + State 26 Energy: -3.30072199 S2: 3.75000000 + State 27 Energy: -3.29349155 S2: 0.75000000 + State 28 Energy: -3.29117333 S2: 3.75000000 + State 29 Energy: -3.27889538 S2: 0.75000000 + State 30 Energy: -3.26946247 S2: 0.75000000 + State 31 Energy: -3.24732391 S2: 0.75000000 + State 32 Energy: -3.24427309 S2: 3.75000000 + State 33 Energy: -3.24030270 S2: 3.75000000 + State 34 Energy: -3.22173598 S2: 0.75000000 + State 35 Energy: -3.21200030 S2: 0.75000000 + State 36 Energy: -3.20998362 S2: 0.75000000 + State 37 Energy: -3.20945000 S2: 0.75000000 + State 38 Energy: -3.20602485 S2: 0.75000000 + State 39 Energy: -3.19637493 S2: 0.75000000 + State 40 Energy: -3.19226889 S2: 0.75000000 + State 41 Energy: -3.18534674 S2: 0.75000000 + State 42 Energy: -3.18216012 S2: 0.75000000 + State 43 Energy: -3.17775827 S2: 0.75000000 + State 44 Energy: -3.17463404 S2: 3.75000000 + State 45 Energy: -3.16758287 S2: 0.75000000 + State 46 Energy: -3.15491195 S2: 3.75000000 + State 47 Energy: -3.14045771 S2: 3.75000000 + State 48 Energy: -3.13510205 S2: 0.75000000 + State 49 Energy: -3.13101440 S2: 3.75000000 + State 50 Energy: -3.12527177 S2: 0.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 2 Dimension: 15 + State 1 Energy: -2.23590193 S2: 2.00000000 + State 2 Energy: -2.13959732 S2: 2.00000000 + State 3 Energy: -2.12247419 S2: 2.00000000 + State 4 Energy: -2.03216941 S2: 2.00000000 + State 5 Energy: -1.99858799 S2: 2.00000000 + State 6 Energy: -1.96462871 S2: 2.00000000 + State 7 Energy: -1.94112171 S2: 2.00000000 + State 8 Energy: -1.91802918 S2: 2.00000000 + State 9 Energy: -1.90757033 S2: 2.00000000 + State 10 Energy: -1.87249498 S2: 2.00000000 + State 11 Energy: -1.83744096 S2: 2.00000000 + State 12 Energy: -1.79321417 S2: 2.00000000 + State 13 Energy: -1.70737861 S2: 2.00000000 + State 14 Energy: -1.68062834 S2: 2.00000000 + State 15 Energy: -1.57247802 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 3 Dimension: 120 + State 1 Energy: -3.63660146 S2: 2.00000000 + State 2 Energy: -3.61737232 S2: 2.00000000 + State 3 Energy: -3.54193644 S2: 2.00000000 + State 4 Energy: -3.52188510 S2: 2.00000000 + State 5 Energy: -3.51355694 S2: 2.00000000 + State 6 Energy: -3.49557589 S2: 6.00000000 + State 7 Energy: -3.45726721 S2: 2.00000000 + State 8 Energy: -3.45693838 S2: 2.00000000 + State 9 Energy: -3.44007893 S2: 2.00000000 + State 10 Energy: -3.43739155 S2: 2.00000000 + State 11 Energy: -3.43078008 S2: 6.00000000 + State 12 Energy: -3.42513169 S2: 2.00000000 + State 13 Energy: -3.41306833 S2: 2.00000000 + State 14 Energy: -3.40280860 S2: 2.00000000 + State 15 Energy: -3.40186016 S2: 2.00000000 + State 16 Energy: -3.39246855 S2: 6.00000000 + State 17 Energy: -3.37652365 S2: 2.00000000 + State 18 Energy: -3.37484963 S2: 2.00000000 + State 19 Energy: -3.36996723 S2: 2.00000000 + State 20 Energy: -3.35861673 S2: 2.00000000 + State 21 Energy: -3.34642676 S2: 2.00000000 + State 22 Energy: -3.34460150 S2: 2.00000000 + State 23 Energy: -3.33673482 S2: 2.00000000 + State 24 Energy: -3.33146992 S2: 2.00000000 + State 25 Energy: -3.33110617 S2: 2.00000000 + State 26 Energy: -3.30854593 S2: 2.00000000 + State 27 Energy: -3.30759898 S2: 2.00000000 + State 28 Energy: -3.29988922 S2: 6.00000000 + State 29 Energy: -3.29958606 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 4 Dimension: 90 + State 1 Energy: -3.95868205 S2: 3.75000000 + State 2 Energy: -3.94573245 S2: 3.75000000 + State 3 Energy: -3.88118144 S2: 3.75000000 + State 4 Energy: -3.87760397 S2: 3.75000000 + State 5 Energy: -3.87057065 S2: 3.75000000 + State 6 Energy: -3.85258208 S2: 3.75000000 + State 7 Energy: -3.80858329 S2: 3.75000000 + State 8 Energy: -3.79381251 S2: 3.75000000 + State 9 Energy: -3.77079448 S2: 3.75000000 + State 10 Energy: -3.76378165 S2: 3.75000000 + State 11 Energy: -3.76142468 S2: 8.75000000 + State 12 Energy: -3.76113523 S2: 8.75000000 + State 13 Energy: -3.75556908 S2: 3.75000000 + State 14 Energy: -3.74385777 S2: 3.75000000 + State 15 Energy: -3.73541616 S2: 3.75000000 + State 16 Energy: -3.70291816 S2: 3.75000000 + State 17 Energy: -3.69986919 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 6 Dimension: 15 + State 1 Energy: -3.85902011 S2: 6.00000000 + State 2 Energy: -3.80487600 S2: 6.00000000 + State 3 Energy: -3.76571384 S2: 6.00000000 + State 4 Energy: -3.67927266 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400 + State 1 Energy: -4.32395742 S2: 0.00000000 + State 2 Energy: -4.24377780 S2: 2.00000000 + State 3 Energy: -4.17502636 S2: 2.00000000 + State 4 Energy: -4.17170297 S2: 0.00000000 + State 5 Energy: -4.15342929 S2: 2.00000000 + State 6 Energy: -4.14416529 S2: 2.00000000 + State 7 Energy: -4.14022882 S2: -0.00000000 + State 8 Energy: -4.11651877 S2: 0.00000000 + State 9 Energy: -4.11078102 S2: 0.00000000 + State 10 Energy: -4.10349984 S2: 2.00000000 + State 11 Energy: -4.10113291 S2: 2.00000000 + State 12 Energy: -4.08836556 S2: -0.00000000 + State 13 Energy: -4.07618545 S2: -0.00000000 + State 14 Energy: -4.07583164 S2: 2.00000000 + State 15 Energy: -4.07307443 S2: 2.00000000 + State 16 Energy: -4.06014940 S2: -0.00000000 + State 17 Energy: -4.05782878 S2: 2.00000000 + State 18 Energy: -4.05725655 S2: 2.00000000 + State 19 Energy: -4.05285303 S2: 6.00000000 + State 20 Energy: -4.04931800 S2: 2.00000000 + State 21 Energy: -4.04195346 S2: -0.00000000 + State 22 Energy: -4.03143506 S2: 0.00000000 + State 23 Energy: -4.03054224 S2: 6.00000000 + State 24 Energy: -4.02368965 S2: 6.00000000 + State 25 Energy: -4.01608633 S2: 2.00000000 + State 26 Energy: -4.01455513 S2: 0.00000000 + State 27 Energy: -4.01394554 S2: 6.00000000 + State 28 Energy: -4.00534777 S2: 2.00000000 + State 29 Energy: -4.00281297 S2: 0.00000000 + State 30 Energy: -3.99289447 S2: 0.00000000 + State 31 Energy: -3.98989593 S2: -0.00000000 + State 32 Energy: -3.98904409 S2: 2.00000000 + State 33 Energy: -3.97556286 S2: 0.00000000 + State 34 Energy: -3.97312199 S2: 6.00000000 + State 35 Energy: -3.96804132 S2: 2.00000000 + State 36 Energy: -3.96325994 S2: 2.00000000 + State 37 Energy: -3.96180280 S2: 2.00000000 + State 38 Energy: -3.96163229 S2: -0.00000000 + State 39 Energy: -3.96079196 S2: 2.00000000 + State 40 Energy: -3.95430934 S2: 2.00000000 + State 41 Energy: -3.94572566 S2: -0.00000000 + State 42 Energy: -3.94182863 S2: 6.00000000 + State 43 Energy: -3.94083422 S2: 2.00000000 + State 44 Energy: -3.93602362 S2: 0.00000000 + State 45 Energy: -3.93326672 S2: -0.00000000 + State 46 Energy: -3.92584294 S2: 2.00000000 + State 47 Energy: -3.92512627 S2: 2.00000000 + State 48 Energy: -3.92342564 S2: 6.00000000 + State 49 Energy: -3.91914313 S2: -0.00000000 + State 50 Energy: -3.90883842 S2: -0.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 4 Dimension: 300 + State 1 Energy: -4.28261089 S2: 0.75000000 + State 2 Energy: -4.20542597 S2: 0.75000000 + State 3 Energy: -4.19322775 S2: 0.75000000 + State 4 Energy: -4.18160435 S2: 0.75000000 + State 5 Energy: -4.13763485 S2: 3.75000000 + State 6 Energy: -4.13185832 S2: 3.75000000 + State 7 Energy: -4.10973281 S2: 0.75000000 + State 8 Energy: -4.10952694 S2: 0.75000000 + State 9 Energy: -4.08034435 S2: 0.75000000 + State 10 Energy: -4.07111715 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S2: 2.00000000 + State 22 Energy: -1.86584572 S2: -0.00000000 + State 23 Energy: -1.83744096 S2: 2.00000000 + State 24 Energy: -1.79321417 S2: 2.00000000 + State 25 Energy: -1.77847336 S2: 0.00000000 + State 26 Energy: -1.76478239 S2: 0.00000000 + State 27 Energy: -1.76105835 S2: -0.00000000 + State 28 Energy: -1.75486435 S2: -0.00000000 + State 29 Energy: -1.70737861 S2: 2.00000000 + State 30 Energy: -1.68062834 S2: 2.00000000 + State 31 Energy: -1.64414354 S2: 0.00000000 + State 32 Energy: -1.58743211 S2: -0.00000000 + State 33 Energy: -1.58661479 S2: -0.00000000 + State 34 Energy: -1.57247802 S2: 2.00000000 + State 35 Energy: -1.55005044 S2: -0.00000000 + State 36 Energy: -1.50874739 S2: 0.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 3 Dimension: 120 + State 1 Energy: -4.00719907 S2: 2.00000000 + State 2 Energy: -3.99741634 S2: 2.00000000 + State 3 Energy: -3.90973116 S2: 2.00000000 + State 4 Energy: -3.89857425 S2: 2.00000000 + State 5 Energy: -3.89513366 S2: 2.00000000 + State 6 Energy: -3.85902011 S2: 6.00000000 + State 7 Energy: -3.83460060 S2: 2.00000000 + State 8 Energy: -3.83420325 S2: 2.00000000 + State 9 Energy: -3.82226446 S2: 2.00000000 + State 10 Energy: -3.81537614 S2: 2.00000000 + State 11 Energy: -3.80487600 S2: 6.00000000 + State 12 Energy: -3.80081062 S2: 2.00000000 + State 13 Energy: -3.79377357 S2: 2.00000000 + State 14 Energy: -3.78370942 S2: 2.00000000 + State 15 Energy: -3.77049122 S2: 2.00000000 + State 16 Energy: -3.76571384 S2: 6.00000000 + State 17 Energy: -3.75516485 S2: 2.00000000 + State 18 Energy: -3.75233882 S2: 2.00000000 + State 19 Energy: -3.74332985 S2: 2.00000000 + State 20 Energy: -3.73807596 S2: 2.00000000 + State 21 Energy: -3.71964963 S2: 2.00000000 + State 22 Energy: -3.71380577 S2: 2.00000000 + State 23 Energy: -3.71271093 S2: 2.00000000 + State 24 Energy: -3.70989421 S2: 2.00000000 + State 25 Energy: -3.70445880 S2: 2.00000000 + State 26 Energy: -3.68693954 S2: 2.00000000 + State 27 Energy: -3.67927266 S2: 6.00000000 + 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0.75000000 + State 20 Energy: -3.34200253 S2: 3.75000000 + State 21 Energy: -3.32463229 S2: 3.75000000 + State 22 Energy: -3.31941728 S2: 0.75000000 + State 23 Energy: -3.31522555 S2: 0.75000000 + State 24 Energy: -3.31505709 S2: 0.75000000 + State 25 Energy: -3.30796019 S2: 0.75000000 + State 26 Energy: -3.30072199 S2: 3.75000000 + State 27 Energy: -3.29349155 S2: 0.75000000 + State 28 Energy: -3.29117333 S2: 3.75000000 + State 29 Energy: -3.27889538 S2: 0.75000000 + State 30 Energy: -3.26946247 S2: 0.75000000 + State 31 Energy: -3.24732391 S2: 0.75000000 + State 32 Energy: -3.24427309 S2: 3.75000000 + State 33 Energy: -3.24030270 S2: 3.75000000 + State 34 Energy: -3.22173598 S2: 0.75000000 + State 35 Energy: -3.21200030 S2: 0.75000000 + State 36 Energy: -3.20998362 S2: 0.75000000 + State 37 Energy: -3.20945000 S2: 0.75000000 + State 38 Energy: -3.20602485 S2: 0.75000000 + State 39 Energy: -3.19637493 S2: 0.75000000 + State 40 Energy: -3.19226889 S2: 0.75000000 + State 41 Energy: 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12 Energy: -2.83263872 S2: 0.75000000 + State 13 Energy: -2.82707425 S2: 0.75000000 + State 14 Energy: -2.81818966 S2: 3.75000000 + State 15 Energy: -2.80845879 S2: 0.75000000 + State 16 Energy: -2.80752327 S2: 3.75000000 + State 17 Energy: -2.79051317 S2: 0.75000000 + State 18 Energy: -2.77983412 S2: 0.75000000 + State 19 Energy: -2.77735355 S2: 3.75000000 + State 20 Energy: -2.77535615 S2: 0.75000000 + State 21 Energy: -2.76423484 S2: 3.75000000 + State 22 Energy: -2.75564249 S2: 0.75000000 + State 23 Energy: -2.74774111 S2: 0.75000000 + State 24 Energy: -2.73628118 S2: 0.75000000 + State 25 Energy: -2.73259070 S2: 3.75000000 + State 26 Energy: -2.72949185 S2: 3.75000000 + State 27 Energy: -2.72791995 S2: 0.75000000 + State 28 Energy: -2.72555083 S2: 0.75000000 + State 29 Energy: -2.71098512 S2: 0.75000000 + State 30 Energy: -2.70556947 S2: 0.75000000 + State 31 Energy: -2.68653102 S2: 0.75000000 + State 32 Energy: -2.68198289 S2: 3.75000000 + State 33 Energy: -2.67521714 S2: 3.75000000 + State 34 Energy: -2.66053428 S2: 0.75000000 + State 35 Energy: -2.65322480 S2: 0.75000000 + State 36 Energy: -2.65218982 S2: 0.75000000 + State 37 Energy: -2.64652350 S2: 0.75000000 + State 38 Energy: -2.64162787 S2: 0.75000000 + State 39 Energy: -2.63546305 S2: 0.75000000 + State 40 Energy: -2.63154588 S2: 0.75000000 + State 41 Energy: -2.62163319 S2: 0.75000000 + State 42 Energy: -2.61160426 S2: 3.75000000 + State 43 Energy: -2.61116785 S2: 0.75000000 + State 44 Energy: -2.60704851 S2: 0.75000000 + State 45 Energy: -2.60212156 S2: 0.75000000 + State 46 Energy: -2.58870489 S2: 3.75000000 + State 47 Energy: -2.56874048 S2: 0.75000000 + State 48 Energy: -2.56796539 S2: 3.75000000 + State 49 Energy: -2.56178683 S2: 0.75000000 + State 50 Energy: -2.55962088 S2: 0.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 1 Dimension: 120 + State 1 Energy: -3.63660146 S2: 2.00000000 + State 2 Energy: -3.61737232 S2: 2.00000000 + State 3 Energy: -3.54193644 S2: 2.00000000 + State 4 Energy: 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Energy: -3.30854593 S2: 2.00000000 + State 27 Energy: -3.30759898 S2: 2.00000000 + State 28 Energy: -3.29988922 S2: 6.00000000 + State 29 Energy: -3.29958606 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 5 Dimension: 90 + State 1 Energy: -4.13763485 S2: 3.75000000 + State 2 Energy: -4.13185832 S2: 3.75000000 + State 3 Energy: -4.07038486 S2: 3.75000000 + State 4 Energy: -4.06568722 S2: 3.75000000 + State 5 Energy: -4.05774860 S2: 3.75000000 + State 6 Energy: -4.04235624 S2: 3.75000000 + State 7 Energy: -3.99697941 S2: 3.75000000 + State 8 Energy: -3.97549549 S2: 3.75000000 + State 9 Energy: -3.95734319 S2: 3.75000000 + State 10 Energy: -3.95201384 S2: 3.75000000 + State 11 Energy: -3.94848348 S2: 3.75000000 + State 12 Energy: -3.94216507 S2: 8.75000000 + State 13 Energy: -3.94196546 S2: 8.75000000 + State 14 Energy: -3.93721441 S2: 3.75000000 + State 15 Energy: -3.92924729 S2: 3.75000000 + State 16 Energy: -3.88781884 S2: 3.75000000 + State 17 Energy: -3.88682007 S2: 3.75000000 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S2: 2.00000000 + State 7 Energy: -2.70595542 S2: 2.00000000 + State 8 Energy: -2.67305398 S2: 2.00000000 + State 9 Energy: -2.66890071 S2: 2.00000000 + State 10 Energy: -2.63302672 S2: 2.00000000 + State 11 Energy: -2.59348889 S2: 2.00000000 + State 12 Energy: -2.54631033 S2: 2.00000000 + State 13 Energy: -2.46523251 S2: 2.00000000 + State 14 Energy: -2.44050092 S2: 2.00000000 + State 15 Energy: -2.34423180 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 0 Dimension: 15 + State 1 Energy: -3.49557589 S2: 6.00000000 + State 2 Energy: -3.43078008 S2: 6.00000000 + State 3 Energy: -3.39246855 S2: 6.00000000 + State 4 Energy: -3.29988922 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 2 Dimension: 300 + State 1 Energy: -4.09019687 S2: 0.75000000 + State 2 Energy: -4.01798078 S2: 0.75000000 + State 3 Energy: -4.01233006 S2: 0.75000000 + State 4 Energy: -3.98702773 S2: 0.75000000 + State 5 Energy: -3.95868205 S2: 3.75000000 + State 6 Energy: -3.94573245 S2: 3.75000000 + State 7 Energy: -3.91593733 S2: 0.75000000 + State 8 Energy: -3.91293987 S2: 0.75000000 + State 9 Energy: -3.88940976 S2: 0.75000000 + State 10 Energy: -3.88838490 S2: 0.75000000 + State 11 Energy: -3.88118144 S2: 3.75000000 + State 12 Energy: -3.87760397 S2: 3.75000000 + State 13 Energy: -3.87057065 S2: 3.75000000 + State 14 Energy: -3.85258208 S2: 3.75000000 + State 15 Energy: -3.84564729 S2: 0.75000000 + State 16 Energy: -3.84476554 S2: 0.75000000 + State 17 Energy: -3.83813666 S2: 0.75000000 + State 18 Energy: -3.83169924 S2: 0.75000000 + State 19 Energy: -3.82850924 S2: 0.75000000 + State 20 Energy: -3.82816505 S2: 0.75000000 + State 21 Energy: -3.81228885 S2: 0.75000000 + State 22 Energy: -3.80858329 S2: 3.75000000 + State 23 Energy: -3.79879602 S2: 0.75000000 + State 24 Energy: -3.79597687 S2: 0.75000000 + State 25 Energy: -3.79509479 S2: 0.75000000 + State 26 Energy: -3.79381251 S2: 3.75000000 + State 27 Energy: -3.78644218 S2: 0.75000000 + State 28 Energy: -3.78343887 S2: 0.75000000 + State 29 Energy: -3.77079448 S2: 3.75000000 + State 30 Energy: -3.76890960 S2: 0.75000000 + State 31 Energy: -3.76378165 S2: 3.75000000 + State 32 Energy: -3.76142468 S2: 8.75000000 + State 33 Energy: -3.76113523 S2: 8.75000000 + State 34 Energy: -3.76011767 S2: 0.75000000 + State 35 Energy: -3.75826356 S2: 0.75000000 + State 36 Energy: -3.75556908 S2: 3.75000000 + State 37 Energy: -3.75504563 S2: 0.75000000 + State 38 Energy: -3.74686465 S2: 0.75000000 + State 39 Energy: -3.74642689 S2: 0.75000000 + State 40 Energy: -3.74385777 S2: 3.75000000 + State 41 Energy: -3.74005050 S2: 0.75000000 + State 42 Energy: -3.73541616 S2: 3.75000000 + State 43 Energy: -3.73097700 S2: 0.75000000 + State 44 Energy: -3.73066362 S2: 0.75000000 + State 45 Energy: -3.72915171 S2: 0.75000000 + State 46 Energy: -3.71391376 S2: 0.75000000 + State 47 Energy: -3.71153031 S2: 0.75000000 + State 48 Energy: -3.70502669 S2: 0.75000000 + State 49 Energy: -3.70291816 S2: 3.75000000 + State 50 Energy: -3.69986919 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 5 Dimension: 6 + State 1 Energy: -3.76142468 S2: 8.75000000 + State 2 Energy: -3.76113523 S2: 8.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 1 Dimension: 36 + State 1 Energy: -4.05285303 S2: 6.00000000 + State 2 Energy: -4.03054224 S2: 6.00000000 + State 3 Energy: -4.02368965 S2: 6.00000000 + State 4 Energy: -4.01394554 S2: 6.00000000 + State 5 Energy: -3.97312199 S2: 6.00000000 + State 6 Energy: -3.94182863 S2: 6.00000000 + State 7 Energy: -3.92342564 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 6 Dimension: 6 + State 1 Energy: -3.94216507 S2: 8.75000000 + State 2 Energy: -3.94196546 S2: 8.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 3 Dimension: 300 + State 1 Energy: -4.28261089 S2: 0.75000000 + State 2 Energy: -4.20542597 S2: 0.75000000 + State 3 Energy: -4.19322775 S2: 0.75000000 + State 4 Energy: -4.18160435 S2: 0.75000000 + State 5 Energy: -4.13763485 S2: 3.75000000 + State 6 Energy: -4.13185832 S2: 3.75000000 + State 7 Energy: -4.10973281 S2: 0.75000000 + State 8 Energy: -4.10952694 S2: 0.75000000 + State 9 Energy: -4.08034435 S2: 0.75000000 + State 10 Energy: -4.07111715 S2: 0.75000000 + State 11 Energy: -4.07038486 S2: 3.75000000 + State 12 Energy: -4.06568722 S2: 3.75000000 + State 13 Energy: -4.05774860 S2: 3.75000000 + State 14 Energy: -4.04235624 S2: 3.75000000 + State 15 Energy: -4.03481105 S2: 0.75000000 + State 16 Energy: -4.03195215 S2: 0.75000000 + State 17 Energy: -4.02687586 S2: 0.75000000 + State 18 Energy: -4.01953788 S2: 0.75000000 + State 19 Energy: -4.01658166 S2: 0.75000000 + State 20 Energy: -4.01265797 S2: 0.75000000 + State 21 Energy: -4.00066244 S2: 0.75000000 + State 22 Energy: -3.99697941 S2: 3.75000000 + State 23 Energy: -3.99389862 S2: 0.75000000 + State 24 Energy: -3.97952340 S2: 0.75000000 + State 25 Energy: -3.97867265 S2: 0.75000000 + State 26 Energy: -3.97680219 S2: 0.75000000 + State 27 Energy: -3.97549549 S2: 3.75000000 + State 28 Energy: -3.97003679 S2: 0.75000000 + State 29 Energy: -3.95990045 S2: 0.75000000 + State 30 Energy: -3.95734319 S2: 3.75000000 + State 31 Energy: -3.95471508 S2: 0.75000000 + State 32 Energy: -3.95201384 S2: 3.75000000 + State 33 Energy: -3.94848348 S2: 3.75000000 + State 34 Energy: -3.94680870 S2: 0.75000000 + State 35 Energy: -3.94216507 S2: 8.75000000 + State 36 Energy: -3.94196546 S2: 8.75000000 + State 37 Energy: -3.94099358 S2: 0.75000000 + State 38 Energy: -3.93721441 S2: 3.75000000 + State 39 Energy: -3.93439683 S2: 0.75000000 + State 40 Energy: -3.93157040 S2: 0.75000000 + State 41 Energy: -3.92924729 S2: 3.75000000 + State 42 Energy: -3.92157351 S2: 0.75000000 + State 43 Energy: -3.92079761 S2: 0.75000000 + State 44 Energy: -3.91498096 S2: 0.75000000 + State 45 Energy: -3.91188891 S2: 0.75000000 + State 46 Energy: -3.89995310 S2: 0.75000000 + State 47 Energy: -3.89701132 S2: 0.75000000 + State 48 Energy: -3.89610723 S2: 0.75000000 + State 49 Energy: -3.88781884 S2: 3.75000000 + State 50 Energy: -3.88682007 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 4 Dimension: 225 + State 1 Energy: -4.06959705 S2: 0.00000000 + State 2 Energy: -4.00719907 S2: 2.00000000 + State 3 Energy: -3.99741634 S2: 2.00000000 + State 4 Energy: -3.98505785 S2: -0.00000000 + State 5 Energy: -3.94592836 S2: 0.00000000 + State 6 Energy: -3.90973116 S2: 2.00000000 + State 7 Energy: -3.89857425 S2: 2.00000000 + State 8 Energy: -3.89513366 S2: 2.00000000 + State 9 Energy: -3.89507633 S2: 0.00000000 + State 10 Energy: -3.88423911 S2: 0.00000000 + State 11 Energy: -3.87863987 S2: -0.00000000 + State 12 Energy: -3.86590842 S2: -0.00000000 + State 13 Energy: -3.85902011 S2: 6.00000000 + State 14 Energy: -3.84779776 S2: 0.00000000 + State 15 Energy: -3.83460060 S2: 2.00000000 + State 16 Energy: -3.83420325 S2: 2.00000000 + State 17 Energy: -3.82226446 S2: 2.00000000 + State 18 Energy: -3.81537614 S2: 2.00000000 + State 19 Energy: -3.81504166 S2: 0.00000000 + State 20 Energy: -3.80487600 S2: 6.00000000 + State 21 Energy: -3.80081062 S2: 2.00000000 + State 22 Energy: -3.79607162 S2: -0.00000000 + State 23 Energy: -3.79377357 S2: 2.00000000 + State 24 Energy: -3.78370942 S2: 2.00000000 + State 25 Energy: -3.77049122 S2: 2.00000000 + State 26 Energy: -3.76760468 S2: 0.00000000 + State 27 Energy: -3.76572669 S2: 0.00000000 + State 28 Energy: -3.76571384 S2: 6.00000000 + State 29 Energy: -3.75516485 S2: 2.00000000 + State 30 Energy: -3.75233882 S2: 2.00000000 + State 31 Energy: -3.75201280 S2: -0.00000000 + State 32 Energy: -3.74332985 S2: 2.00000000 + State 33 Energy: -3.73807596 S2: 2.00000000 + State 34 Energy: -3.71964963 S2: 2.00000000 + State 35 Energy: -3.71530669 S2: 0.00000000 + State 36 Energy: -3.71380577 S2: 2.00000000 + State 37 Energy: -3.71271093 S2: 2.00000000 + State 38 Energy: -3.71164831 S2: -0.00000000 + State 39 Energy: -3.70989421 S2: 2.00000000 + State 40 Energy: -3.70617004 S2: -0.00000000 + State 41 Energy: -3.70445880 S2: 2.00000000 + State 42 Energy: -3.68906306 S2: 0.00000000 + State 43 Energy: -3.68843249 S2: 0.00000000 + State 44 Energy: -3.68693954 S2: 2.00000000 + State 45 Energy: -3.68233271 S2: -0.00000000 + State 46 Energy: -3.68013936 S2: -0.00000000 + State 47 Energy: -3.67927266 S2: 6.00000000 + State 48 Energy: -3.67812094 S2: -0.00000000 + State 49 Energy: -3.67714940 S2: 2.00000000 + State 50 Energy: -3.67682537 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 2 Dimension: 90 + State 1 Energy: -4.13763485 S2: 3.75000000 + State 2 Energy: -4.13185832 S2: 3.75000000 + State 3 Energy: -4.07038486 S2: 3.75000000 + State 4 Energy: -4.06568722 S2: 3.75000000 + State 5 Energy: -4.05774860 S2: 3.75000000 + State 6 Energy: -4.04235624 S2: 3.75000000 + State 7 Energy: -3.99697941 S2: 3.75000000 + State 8 Energy: -3.97549549 S2: 3.75000000 + State 9 Energy: -3.95734319 S2: 3.75000000 + State 10 Energy: -3.95201384 S2: 3.75000000 + State 11 Energy: -3.94848348 S2: 3.75000000 + State 12 Energy: -3.94216507 S2: 8.75000000 + State 13 Energy: -3.94196546 S2: 8.75000000 + State 14 Energy: -3.93721441 S2: 3.75000000 + State 15 Energy: -3.92924729 S2: 3.75000000 + State 16 Energy: -3.88781884 S2: 3.75000000 + State 17 Energy: -3.88682007 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 6 Dimension: 20 + State 1 Energy: -3.55278414 S2: 3.75000000 + State 2 Energy: -3.44569190 S2: 3.75000000 + State 3 Energy: -3.38920247 S2: 3.75000000 + State 4 Energy: -3.36375289 S2: 3.75000000 + State 5 Energy: -3.34200253 S2: 3.75000000 + State 6 Energy: -3.32463229 S2: 3.75000000 + State 7 Energy: -3.30072199 S2: 3.75000000 + State 8 Energy: -3.29117333 S2: 3.75000000 + State 9 Energy: -3.24427309 S2: 3.75000000 + State 10 Energy: -3.24030270 S2: 3.75000000 + State 11 Energy: -3.17463404 S2: 3.75000000 + State 12 Energy: -3.15491195 S2: 3.75000000 + State 13 Energy: -3.14045771 S2: 3.75000000 + State 14 Energy: -3.13101440 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 1 Dimension: 6 + State 1 Energy: -3.94216507 S2: 8.75000000 + State 2 Energy: -3.94196546 S2: 8.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 2 Dimension: 15 + State 1 Energy: -3.85902011 S2: 6.00000000 + State 2 Energy: -3.80487600 S2: 6.00000000 + State 3 Energy: -3.76571384 S2: 6.00000000 + State 4 Energy: -3.67927266 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 0 Dimension: 15 + State 1 Energy: -2.23590193 S2: 2.00000000 + State 2 Energy: -2.13959732 S2: 2.00000000 + State 3 Energy: -2.12247419 S2: 2.00000000 + State 4 Energy: -2.03216941 S2: 2.00000000 + State 5 Energy: -1.99858799 S2: 2.00000000 + State 6 Energy: -1.96462871 S2: 2.00000000 + State 7 Energy: -1.94112171 S2: 2.00000000 + State 8 Energy: -1.91802918 S2: 2.00000000 + State 9 Energy: -1.90757033 S2: 2.00000000 + State 10 Energy: -1.87249498 S2: 2.00000000 + State 11 Energy: -1.83744096 S2: 2.00000000 + State 12 Energy: -1.79321417 S2: 2.00000000 + State 13 Energy: -1.70737861 S2: 2.00000000 + State 14 Energy: -1.68062834 S2: 2.00000000 + State 15 Energy: -1.57247802 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 1 Dimension: 90 + State 1 Energy: -3.95868205 S2: 3.75000000 + State 2 Energy: -3.94573245 S2: 3.75000000 + State 3 Energy: -3.88118144 S2: 3.75000000 + State 4 Energy: -3.87760397 S2: 3.75000000 + State 5 Energy: -3.87057065 S2: 3.75000000 + State 6 Energy: -3.85258208 S2: 3.75000000 + State 7 Energy: -3.80858329 S2: 3.75000000 + State 8 Energy: -3.79381251 S2: 3.75000000 + State 9 Energy: -3.77079448 S2: 3.75000000 + State 10 Energy: -3.76378165 S2: 3.75000000 + State 11 Energy: -3.76142468 S2: 8.75000000 + State 12 Energy: -3.76113523 S2: 8.75000000 + State 13 Energy: -3.75556908 S2: 3.75000000 + State 14 Energy: -3.74385777 S2: 3.75000000 + State 15 Energy: -3.73541616 S2: 3.75000000 + State 16 Energy: -3.70291816 S2: 3.75000000 + State 17 Energy: -3.69986919 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 6 Dimension: 6 + State 1 Energy: -2.16516431 S2: 0.75000000 + State 2 Energy: -2.14541053 S2: 0.75000000 + State 3 Energy: -2.02057114 S2: 0.75000000 + State 4 Energy: -1.91352244 S2: 0.75000000 + State 5 Energy: -1.84046579 S2: 0.75000000 + State 6 Energy: -1.80240708 S2: 0.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 5 Dimension: 36 + State 1 Energy: -4.05285303 S2: 6.00000000 + State 2 Energy: -4.03054224 S2: 6.00000000 + State 3 Energy: -4.02368965 S2: 6.00000000 + State 4 Energy: -4.01394554 S2: 6.00000000 + State 5 Energy: -3.97312199 S2: 6.00000000 + State 6 Energy: -3.94182863 S2: 6.00000000 + State 7 Energy: -3.92342564 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 2 Dimension: 225 + State 1 Energy: -4.24377780 S2: 2.00000000 + State 2 Energy: -4.17502636 S2: 2.00000000 + State 3 Energy: -4.15342929 S2: 2.00000000 + State 4 Energy: -4.14416529 S2: 2.00000000 + State 5 Energy: -4.10349984 S2: 2.00000000 + State 6 Energy: -4.10113291 S2: 2.00000000 + State 7 Energy: -4.07583164 S2: 2.00000000 + State 8 Energy: -4.07307443 S2: 2.00000000 + State 9 Energy: -4.05782878 S2: 2.00000000 + State 10 Energy: -4.05725655 S2: 2.00000000 + State 11 Energy: -4.05285303 S2: 6.00000000 + State 12 Energy: -4.04931800 S2: 2.00000000 + State 13 Energy: -4.03054224 S2: 6.00000000 + State 14 Energy: -4.02368965 S2: 6.00000000 + State 15 Energy: -4.01608633 S2: 2.00000000 + State 16 Energy: -4.01394554 S2: 6.00000000 + State 17 Energy: -4.00534777 S2: 2.00000000 + State 18 Energy: -3.98904409 S2: 2.00000000 + State 19 Energy: -3.97312199 S2: 6.00000000 + State 20 Energy: -3.96804132 S2: 2.00000000 + State 21 Energy: -3.96325994 S2: 2.00000000 + State 22 Energy: -3.96180280 S2: 2.00000000 + State 23 Energy: -3.96079196 S2: 2.00000000 + State 24 Energy: -3.95430934 S2: 2.00000000 + State 25 Energy: -3.94182863 S2: 6.00000000 + State 26 Energy: -3.94083422 S2: 2.00000000 + State 27 Energy: -3.92584294 S2: 2.00000000 + State 28 Energy: -3.92512627 S2: 2.00000000 + State 29 Energy: -3.92342564 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 3 Dimension: 300 + State 1 Energy: -4.09019687 S2: 0.75000000 + State 2 Energy: -4.01798078 S2: 0.75000000 + State 3 Energy: -4.01233006 S2: 0.75000000 + State 4 Energy: -3.98702773 S2: 0.75000000 + State 5 Energy: -3.95868205 S2: 3.75000000 + State 6 Energy: -3.94573245 S2: 3.75000000 + State 7 Energy: -3.91593733 S2: 0.75000000 + State 8 Energy: -3.91293987 S2: 0.75000000 + State 9 Energy: -3.88940976 S2: 0.75000000 + State 10 Energy: -3.88838490 S2: 0.75000000 + State 11 Energy: -3.88118144 S2: 3.75000000 + State 12 Energy: -3.87760397 S2: 3.75000000 + State 13 Energy: -3.87057065 S2: 3.75000000 + State 14 Energy: -3.85258208 S2: 3.75000000 + State 15 Energy: -3.84564729 S2: 0.75000000 + State 16 Energy: -3.84476554 S2: 0.75000000 + State 17 Energy: -3.83813666 S2: 0.75000000 + State 18 Energy: -3.83169924 S2: 0.75000000 + State 19 Energy: -3.82850924 S2: 0.75000000 + State 20 Energy: -3.82816505 S2: 0.75000000 + State 21 Energy: -3.81228885 S2: 0.75000000 + State 22 Energy: -3.80858329 S2: 3.75000000 + State 23 Energy: -3.79879602 S2: 0.75000000 + State 24 Energy: -3.79597687 S2: 0.75000000 + State 25 Energy: -3.79509479 S2: 0.75000000 + State 26 Energy: -3.79381251 S2: 3.75000000 + State 27 Energy: -3.78644218 S2: 0.75000000 + State 28 Energy: -3.78343887 S2: 0.75000000 + State 29 Energy: -3.77079448 S2: 3.75000000 + State 30 Energy: -3.76890960 S2: 0.75000000 + State 31 Energy: -3.76378165 S2: 3.75000000 + State 32 Energy: -3.76142468 S2: 8.75000000 + State 33 Energy: -3.76113523 S2: 8.75000000 + State 34 Energy: -3.76011767 S2: 0.75000000 + State 35 Energy: -3.75826356 S2: 0.75000000 + State 36 Energy: -3.75556908 S2: 3.75000000 + State 37 Energy: -3.75504563 S2: 0.75000000 + State 38 Energy: -3.74686465 S2: 0.75000000 + State 39 Energy: -3.74642689 S2: 0.75000000 + State 40 Energy: -3.74385777 S2: 3.75000000 + State 41 Energy: -3.74005050 S2: 0.75000000 + State 42 Energy: -3.73541616 S2: 3.75000000 + State 43 Energy: -3.73097700 S2: 0.75000000 + State 44 Energy: -3.73066362 S2: 0.75000000 + State 45 Energy: -3.72915171 S2: 0.75000000 + State 46 Energy: -3.71391376 S2: 0.75000000 + State 47 Energy: -3.71153031 S2: 0.75000000 + State 48 Energy: -3.70502669 S2: 0.75000000 + State 49 Energy: -3.70291816 S2: 3.75000000 + State 50 Energy: -3.69986919 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 5 Dimension: 120 + State 1 Energy: -4.00719907 S2: 2.00000000 + State 2 Energy: -3.99741634 S2: 2.00000000 + State 3 Energy: -3.90973116 S2: 2.00000000 + State 4 Energy: -3.89857425 S2: 2.00000000 + State 5 Energy: -3.89513366 S2: 2.00000000 + State 6 Energy: -3.85902011 S2: 6.00000000 + State 7 Energy: -3.83460060 S2: 2.00000000 + State 8 Energy: -3.83420325 S2: 2.00000000 + State 9 Energy: -3.82226446 S2: 2.00000000 + State 10 Energy: -3.81537614 S2: 2.00000000 + State 11 Energy: -3.80487600 S2: 6.00000000 + State 12 Energy: -3.80081062 S2: 2.00000000 + State 13 Energy: -3.79377357 S2: 2.00000000 + State 14 Energy: -3.78370942 S2: 2.00000000 + State 15 Energy: -3.77049122 S2: 2.00000000 + State 16 Energy: -3.76571384 S2: 6.00000000 + State 17 Energy: -3.75516485 S2: 2.00000000 + State 18 Energy: -3.75233882 S2: 2.00000000 + State 19 Energy: -3.74332985 S2: 2.00000000 + State 20 Energy: -3.73807596 S2: 2.00000000 + State 21 Energy: -3.71964963 S2: 2.00000000 + State 22 Energy: -3.71380577 S2: 2.00000000 + State 23 Energy: -3.71271093 S2: 2.00000000 + State 24 Energy: -3.70989421 S2: 2.00000000 + State 25 Energy: -3.70445880 S2: 2.00000000 + State 26 Energy: -3.68693954 S2: 2.00000000 + State 27 Energy: -3.67927266 S2: 6.00000000 + State 28 Energy: -3.67714940 S2: 2.00000000 + State 29 Energy: -3.67682537 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 4 Dimension: 225 + State 1 Energy: -4.24377780 S2: 2.00000000 + State 2 Energy: -4.17502636 S2: 2.00000000 + State 3 Energy: -4.15342929 S2: 2.00000000 + State 4 Energy: -4.14416529 S2: 2.00000000 + State 5 Energy: -4.10349984 S2: 2.00000000 + State 6 Energy: -4.10113291 S2: 2.00000000 + State 7 Energy: -4.07583164 S2: 2.00000000 + State 8 Energy: -4.07307443 S2: 2.00000000 + State 9 Energy: -4.05782878 S2: 2.00000000 + State 10 Energy: -4.05725655 S2: 2.00000000 + State 11 Energy: -4.05285303 S2: 6.00000000 + State 12 Energy: -4.04931800 S2: 2.00000000 + State 13 Energy: -4.03054224 S2: 6.00000000 + State 14 Energy: -4.02368965 S2: 6.00000000 + State 15 Energy: -4.01608633 S2: 2.00000000 + State 16 Energy: -4.01394554 S2: 6.00000000 + State 17 Energy: -4.00534777 S2: 2.00000000 + State 18 Energy: -3.98904409 S2: 2.00000000 + State 19 Energy: -3.97312199 S2: 6.00000000 + State 20 Energy: -3.96804132 S2: 2.00000000 + State 21 Energy: -3.96325994 S2: 2.00000000 + State 22 Energy: -3.96180280 S2: 2.00000000 + State 23 Energy: -3.96079196 S2: 2.00000000 + State 24 Energy: -3.95430934 S2: 2.00000000 + State 25 Energy: -3.94182863 S2: 6.00000000 + State 26 Energy: -3.94083422 S2: 2.00000000 + State 27 Energy: -3.92584294 S2: 2.00000000 + State 28 Energy: -3.92512627 S2: 2.00000000 + State 29 Energy: -3.92342564 S2: 6.00000000 +IDX002:DIM4096:007|008|009|010|011|012| + Number of embedded electrons a,b: 3.000000 3.000000 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 0 Dimension: 6 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 1 Dimension: 6 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 1 Dimension: 36 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 2 Dimension: 15 + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 0 Dimension: 15 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 1 Dimension: 90 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 2 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 3 Dimension: 20 + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 0 Dimension: 20 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 2 Dimension: 225 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 3 Dimension: 120 + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 4 Dimension: 15 + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 1 Dimension: 120 + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 0 Dimension: 15 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 2 Dimension: 300 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 3 Dimension: 300 + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 4 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 5 Dimension: 6 + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 1 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 0 Dimension: 6 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 4 Dimension: 225 + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 5 Dimension: 36 + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 6 Dimension: 1 + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 2 Dimension: 225 + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 1 Dimension: 36 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 0 Dimension: 1 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 3 Dimension: 300 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 4 Dimension: 300 + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 5 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 6 Dimension: 6 + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 2 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 1 Dimension: 6 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 4 Dimension: 225 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 5 Dimension: 120 + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 6 Dimension: 15 + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 3 Dimension: 120 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 2 Dimension: 15 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 4 Dimension: 90 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 5 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 6 Dimension: 20 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 3 Dimension: 20 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 5 Dimension: 36 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 6 Dimension: 15 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 4 Dimension: 15 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 5 Dimension: 6 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 6 Dimension: 6 + + + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 3 Dimension: 20 + State 1 Energy: -2.99642556 S2: 3.75000000 + State 2 Energy: -2.88389075 S2: 3.75000000 + State 3 Energy: -2.81824169 S2: 3.75000000 + State 4 Energy: -2.80756315 S2: 3.75000000 + State 5 Energy: -2.77740602 S2: 3.75000000 + State 6 Energy: -2.76427216 S2: 3.75000000 + State 7 Energy: -2.73263532 S2: 3.75000000 + State 8 Energy: -2.72954240 S2: 3.75000000 + State 9 Energy: -2.68201590 S2: 3.75000000 + State 10 Energy: -2.67525323 S2: 3.75000000 + State 11 Energy: -2.61163495 S2: 3.75000000 + State 12 Energy: -2.58875378 S2: 3.75000000 + State 13 Energy: -2.56800499 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 6 Dimension: 15 + State 1 Energy: -2.99078328 S2: 2.00000000 + State 2 Energy: -2.87876340 S2: 2.00000000 + State 3 Energy: -2.87689585 S2: 2.00000000 + State 4 Energy: -2.77454055 S2: 2.00000000 + State 5 Energy: -2.76063685 S2: 2.00000000 + State 6 Energy: -2.71806819 S2: 2.00000000 + State 7 Energy: -2.70607598 S2: 2.00000000 + State 8 Energy: -2.67316686 S2: 2.00000000 + State 9 Energy: -2.66900771 S2: 2.00000000 + State 10 Energy: -2.63314265 S2: 2.00000000 + State 11 Energy: -2.59360598 S2: 2.00000000 + State 12 Energy: -2.54641269 S2: 2.00000000 + State 13 Energy: -2.46533034 S2: 2.00000000 + State 14 Energy: -2.44061143 S2: 2.00000000 + State 15 Energy: -2.34433122 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 4 Dimension: 15 + State 1 Energy: -3.49564146 S2: 6.00000000 + State 2 Energy: -3.43084301 S2: 6.00000000 + State 3 Energy: -3.39251242 S2: 6.00000000 + State 4 Energy: -3.29993663 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 5 Dimension: 36 + State 1 Energy: -2.99078328 S2: 2.00000000 + State 2 Energy: -2.98811633 S2: -0.00000000 + State 3 Energy: -2.96002966 S2: -0.00000000 + State 4 Energy: -2.94922809 S2: 0.00000000 + State 5 Energy: -2.87876340 S2: 2.00000000 + State 6 Energy: -2.87689585 S2: 2.00000000 + State 7 Energy: -2.86113931 S2: -0.00000000 + State 8 Energy: -2.82147414 S2: 0.00000000 + State 9 Energy: -2.77454055 S2: 2.00000000 + State 10 Energy: -2.76063685 S2: 2.00000000 + State 11 Energy: -2.74530002 S2: -0.00000000 + State 12 Energy: -2.74413756 S2: 0.00000000 + State 13 Energy: -2.72401202 S2: 0.00000000 + State 14 Energy: -2.71806819 S2: 2.00000000 + State 15 Energy: -2.70607598 S2: 2.00000000 + State 16 Energy: -2.67316686 S2: 2.00000000 + State 17 Energy: -2.66900771 S2: 2.00000000 + State 18 Energy: -2.66252785 S2: -0.00000000 + State 19 Energy: -2.65035409 S2: 0.00000000 + State 20 Energy: -2.64497046 S2: 0.00000000 + State 21 Energy: -2.63314265 S2: 2.00000000 + State 22 Energy: -2.62939311 S2: -0.00000000 + State 23 Energy: -2.59360598 S2: 2.00000000 + State 24 Energy: -2.54641269 S2: 2.00000000 + State 25 Energy: -2.53400420 S2: 0.00000000 + State 26 Energy: -2.52255359 S2: 0.00000000 + State 27 Energy: -2.50772716 S2: 0.00000000 + State 28 Energy: -2.50767106 S2: 0.00000000 + State 29 Energy: -2.46533034 S2: 2.00000000 + State 30 Energy: -2.44061143 S2: 2.00000000 + State 31 Energy: -2.40112751 S2: 0.00000000 + State 32 Energy: -2.35471641 S2: 0.00000000 + State 33 Energy: -2.34433122 S2: 2.00000000 + State 34 Energy: -2.34133911 S2: -0.00000000 + State 35 Energy: -2.31833920 S2: 0.00000000 + State 36 Energy: -2.27335248 S2: -0.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 1 Dimension: 90 + State 1 Energy: -3.04950878 S2: 0.75000000 + State 2 Energy: -3.03448618 S2: 0.75000000 + State 3 Energy: -2.99642556 S2: 3.75000000 + State 4 Energy: -2.96931005 S2: 0.75000000 + State 5 Energy: -2.96537458 S2: 0.75000000 + State 6 Energy: -2.92967318 S2: 0.75000000 + State 7 Energy: -2.91756062 S2: 0.75000000 + State 8 Energy: -2.88389075 S2: 3.75000000 + State 9 Energy: -2.86555867 S2: 0.75000000 + State 10 Energy: -2.86387049 S2: 0.75000000 + State 11 Energy: -2.85063554 S2: 0.75000000 + State 12 Energy: -2.83268465 S2: 0.75000000 + State 13 Energy: -2.82711889 S2: 0.75000000 + State 14 Energy: -2.81824169 S2: 3.75000000 + State 15 Energy: -2.80851128 S2: 0.75000000 + State 16 Energy: -2.80756315 S2: 3.75000000 + State 17 Energy: -2.79055502 S2: 0.75000000 + State 18 Energy: -2.77986959 S2: 0.75000000 + State 19 Energy: -2.77740602 S2: 3.75000000 + State 20 Energy: -2.77538941 S2: 0.75000000 + State 21 Energy: -2.76427216 S2: 3.75000000 + State 22 Energy: -2.75567867 S2: 0.75000000 + State 23 Energy: -2.74778202 S2: 0.75000000 + State 24 Energy: -2.73632088 S2: 0.75000000 + State 25 Energy: -2.73263532 S2: 3.75000000 + State 26 Energy: -2.72954240 S2: 3.75000000 + State 27 Energy: -2.72797452 S2: 0.75000000 + State 28 Energy: -2.72559644 S2: 0.75000000 + State 29 Energy: -2.71101945 S2: 0.75000000 + State 30 Energy: -2.70562058 S2: 0.75000000 + State 31 Energy: -2.68658048 S2: 0.75000000 + State 32 Energy: -2.68201590 S2: 3.75000000 + State 33 Energy: -2.67525323 S2: 3.75000000 + State 34 Energy: -2.66057346 S2: 0.75000000 + State 35 Energy: -2.65327777 S2: 0.75000000 + State 36 Energy: -2.65222493 S2: 0.75000000 + State 37 Energy: -2.64657721 S2: 0.75000000 + State 38 Energy: -2.64166857 S2: 0.75000000 + State 39 Energy: -2.63550501 S2: 0.75000000 + State 40 Energy: -2.63159203 S2: 0.75000000 + State 41 Energy: -2.62167752 S2: 0.75000000 + State 42 Energy: -2.61163495 S2: 3.75000000 + State 43 Energy: -2.61122615 S2: 0.75000000 + State 44 Energy: -2.60709230 S2: 0.75000000 + State 45 Energy: -2.60217633 S2: 0.75000000 + State 46 Energy: -2.58875378 S2: 3.75000000 + State 47 Energy: -2.56878586 S2: 0.75000000 + State 48 Energy: -2.56800499 S2: 3.75000000 + State 49 Energy: -2.56184424 S2: 0.75000000 + State 50 Energy: -2.55967036 S2: 0.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 5 Dimension: 6 + State 1 Energy: -2.16528671 S2: 0.75000000 + State 2 Energy: -2.14554466 S2: 0.75000000 + State 3 Energy: -2.02069321 S2: 0.75000000 + State 4 Energy: -1.91364123 S2: 0.75000000 + State 5 Energy: -1.84058468 S2: 0.75000000 + State 6 Energy: -1.80251212 S2: 0.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 2 Dimension: 225 + State 1 Energy: -3.68269299 S2: 0.00000000 + State 2 Energy: -3.63665395 S2: 2.00000000 + State 3 Energy: -3.61743592 S2: 2.00000000 + State 4 Energy: -3.60487818 S2: 0.00000000 + State 5 Energy: -3.56901051 S2: 0.00000000 + State 6 Energy: -3.54199800 S2: 2.00000000 + State 7 Energy: -3.52200575 S2: 0.00000000 + State 8 Energy: -3.52194371 S2: 2.00000000 + State 9 Energy: -3.51386885 S2: -0.00000000 + State 10 Energy: -3.51362426 S2: 2.00000000 + State 11 Energy: -3.50312633 S2: 0.00000000 + State 12 Energy: -3.49564146 S2: 6.00000000 + State 13 Energy: -3.49079825 S2: -0.00000000 + State 14 Energy: -3.46625047 S2: 0.00000000 + State 15 Energy: -3.45732666 S2: 2.00000000 + State 16 Energy: -3.45699954 S2: 2.00000000 + State 17 Energy: -3.44013358 S2: 2.00000000 + State 18 Energy: -3.43902711 S2: -0.00000000 + State 19 Energy: -3.43745188 S2: 2.00000000 + State 20 Energy: -3.43084301 S2: 6.00000000 + State 21 Energy: -3.42518980 S2: 2.00000000 + State 22 Energy: -3.41766981 S2: 0.00000000 + State 23 Energy: -3.41311905 S2: 2.00000000 + State 24 Energy: -3.40287042 S2: 2.00000000 + State 25 Energy: -3.40192414 S2: 2.00000000 + State 26 Energy: -3.39251242 S2: 6.00000000 + State 27 Energy: -3.38812191 S2: -0.00000000 + State 28 Energy: -3.38212410 S2: -0.00000000 + State 29 Energy: -3.37798723 S2: -0.00000000 + State 30 Energy: -3.37658031 S2: 2.00000000 + State 31 Energy: -3.37490648 S2: 2.00000000 + State 32 Energy: -3.37002551 S2: 2.00000000 + State 33 Energy: -3.35867868 S2: 2.00000000 + State 34 Energy: -3.34648423 S2: 2.00000000 + State 35 Energy: -3.34466036 S2: 2.00000000 + State 36 Energy: -3.33678981 S2: 2.00000000 + State 37 Energy: -3.33626585 S2: 0.00000000 + State 38 Energy: -3.33551430 S2: 0.00000000 + State 39 Energy: -3.33347833 S2: -0.00000000 + State 40 Energy: -3.33153727 S2: 2.00000000 + State 41 Energy: -3.33115441 S2: 2.00000000 + State 42 Energy: -3.31779384 S2: -0.00000000 + State 43 Energy: -3.31472541 S2: -0.00000000 + State 44 Energy: -3.30872567 S2: -0.00000000 + State 45 Energy: -3.30860966 S2: 2.00000000 + State 46 Energy: -3.30825785 S2: -0.00000000 + State 47 Energy: -3.30766268 S2: 2.00000000 + State 48 Energy: -3.29993663 S2: 6.00000000 + State 49 Energy: -3.29964055 S2: 2.00000000 + State 50 Energy: -3.29496588 S2: 0.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 0 Dimension: 6 + State 1 Energy: -1.23111531 S2: 0.75000000 + State 2 Energy: -1.18924632 S2: 0.75000000 + State 3 Energy: -1.08390755 S2: 0.75000000 + State 4 Energy: -0.97262885 S2: 0.75000000 + State 5 Energy: -0.88650502 S2: 0.75000000 + State 6 Energy: -0.85125775 S2: 0.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 1 Dimension: 6 + State 1 Energy: -1.23111531 S2: 0.75000000 + State 2 Energy: -1.18924632 S2: 0.75000000 + State 3 Energy: -1.08390755 S2: 0.75000000 + State 4 Energy: -0.97262885 S2: 0.75000000 + State 5 Energy: -0.88650502 S2: 0.75000000 + State 6 Energy: -0.85125775 S2: 0.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 0 Dimension: 20 + State 1 Energy: -2.99642556 S2: 3.75000000 + State 2 Energy: -2.88389075 S2: 3.75000000 + State 3 Energy: -2.81824169 S2: 3.75000000 + State 4 Energy: -2.80756315 S2: 3.75000000 + State 5 Energy: -2.77740602 S2: 3.75000000 + State 6 Energy: -2.76427216 S2: 3.75000000 + State 7 Energy: -2.73263532 S2: 3.75000000 + State 8 Energy: -2.72954240 S2: 3.75000000 + State 9 Energy: -2.68201590 S2: 3.75000000 + State 10 Energy: -2.67525323 S2: 3.75000000 + State 11 Energy: -2.61163495 S2: 3.75000000 + State 12 Energy: -2.58875378 S2: 3.75000000 + State 13 Energy: -2.56800499 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 5 Dimension: 90 + State 1 Energy: -3.61793929 S2: 0.75000000 + State 2 Energy: -3.60987384 S2: 0.75000000 + State 3 Energy: -3.55290171 S2: 3.75000000 + State 4 Energy: -3.52495178 S2: 0.75000000 + State 5 Energy: -3.52274474 S2: 0.75000000 + State 6 Energy: -3.50584045 S2: 0.75000000 + State 7 Energy: -3.48158039 S2: 0.75000000 + State 8 Energy: -3.44581268 S2: 3.75000000 + State 9 Energy: -3.42049471 S2: 0.75000000 + State 10 Energy: -3.41729730 S2: 0.75000000 + State 11 Energy: -3.41578993 S2: 0.75000000 + State 12 Energy: -3.39868388 S2: 0.75000000 + State 13 Energy: -3.38987423 S2: 0.75000000 + State 14 Energy: -3.38932608 S2: 3.75000000 + State 15 Energy: -3.38744659 S2: 0.75000000 + State 16 Energy: -3.36385856 S2: 3.75000000 + State 17 Energy: -3.35375265 S2: 0.75000000 + State 18 Energy: -3.34495942 S2: 0.75000000 + State 19 Energy: -3.34424807 S2: 0.75000000 + State 20 Energy: -3.34211862 S2: 3.75000000 + State 21 Energy: -3.32474105 S2: 3.75000000 + State 22 Energy: -3.31953872 S2: 0.75000000 + State 23 Energy: -3.31534217 S2: 0.75000000 + State 24 Energy: -3.31515415 S2: 0.75000000 + State 25 Energy: -3.30808129 S2: 0.75000000 + State 26 Energy: -3.30084140 S2: 3.75000000 + State 27 Energy: -3.29361100 S2: 0.75000000 + State 28 Energy: -3.29127970 S2: 3.75000000 + State 29 Energy: -3.27900513 S2: 0.75000000 + State 30 Energy: -3.26957604 S2: 0.75000000 + State 31 Energy: -3.24743447 S2: 0.75000000 + State 32 Energy: -3.24438179 S2: 3.75000000 + State 33 Energy: -3.24039754 S2: 3.75000000 + State 34 Energy: -3.22184419 S2: 0.75000000 + State 35 Energy: -3.21210503 S2: 0.75000000 + State 36 Energy: -3.21010781 S2: 0.75000000 + State 37 Energy: -3.20955438 S2: 0.75000000 + State 38 Energy: -3.20613790 S2: 0.75000000 + State 39 Energy: -3.19648619 S2: 0.75000000 + State 40 Energy: -3.19236735 S2: 0.75000000 + State 41 Energy: -3.18546762 S2: 0.75000000 + State 42 Energy: -3.18226392 S2: 0.75000000 + State 43 Energy: -3.17787325 S2: 0.75000000 + State 44 Energy: -3.17472850 S2: 3.75000000 + State 45 Energy: -3.16769367 S2: 0.75000000 + State 46 Energy: -3.15501650 S2: 3.75000000 + State 47 Energy: -3.14056318 S2: 3.75000000 + State 48 Energy: -3.13521219 S2: 0.75000000 + State 49 Energy: -3.13112912 S2: 3.75000000 + State 50 Energy: -3.12538277 S2: 0.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 2 Dimension: 15 + State 1 Energy: -2.23592974 S2: 2.00000000 + State 2 Energy: -2.13962242 S2: 2.00000000 + State 3 Energy: -2.12250790 S2: 2.00000000 + State 4 Energy: -2.03220180 S2: 2.00000000 + State 5 Energy: -1.99862878 S2: 2.00000000 + State 6 Energy: -1.96465830 S2: 2.00000000 + State 7 Energy: -1.94114453 S2: 2.00000000 + State 8 Energy: -1.91806171 S2: 2.00000000 + State 9 Energy: -1.90759616 S2: 2.00000000 + State 10 Energy: -1.87252168 S2: 2.00000000 + State 11 Energy: -1.83748114 S2: 2.00000000 + State 12 Energy: -1.79323681 S2: 2.00000000 + State 13 Energy: -1.70740217 S2: 2.00000000 + State 14 Energy: -1.68067305 S2: 2.00000000 + State 15 Energy: -1.57250317 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 3 Dimension: 120 + State 1 Energy: -3.63665395 S2: 2.00000000 + State 2 Energy: -3.61743592 S2: 2.00000000 + State 3 Energy: -3.54199800 S2: 2.00000000 + State 4 Energy: -3.52194371 S2: 2.00000000 + State 5 Energy: -3.51362426 S2: 2.00000000 + State 6 Energy: -3.49564146 S2: 6.00000000 + State 7 Energy: -3.45732666 S2: 2.00000000 + State 8 Energy: -3.45699954 S2: 2.00000000 + State 9 Energy: -3.44013358 S2: 2.00000000 + State 10 Energy: -3.43745188 S2: 2.00000000 + State 11 Energy: -3.43084301 S2: 6.00000000 + State 12 Energy: -3.42518980 S2: 2.00000000 + State 13 Energy: -3.41311905 S2: 2.00000000 + State 14 Energy: -3.40287042 S2: 2.00000000 + State 15 Energy: -3.40192414 S2: 2.00000000 + State 16 Energy: -3.39251242 S2: 6.00000000 + State 17 Energy: -3.37658031 S2: 2.00000000 + State 18 Energy: -3.37490648 S2: 2.00000000 + State 19 Energy: -3.37002551 S2: 2.00000000 + State 20 Energy: -3.35867868 S2: 2.00000000 + State 21 Energy: -3.34648423 S2: 2.00000000 + State 22 Energy: -3.34466036 S2: 2.00000000 + State 23 Energy: -3.33678981 S2: 2.00000000 + State 24 Energy: -3.33153727 S2: 2.00000000 + State 25 Energy: -3.33115441 S2: 2.00000000 + State 26 Energy: -3.30860966 S2: 2.00000000 + State 27 Energy: -3.30766268 S2: 2.00000000 + State 28 Energy: -3.29993663 S2: 6.00000000 + State 29 Energy: -3.29964055 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 4 Dimension: 90 + State 1 Energy: -3.95875551 S2: 3.75000000 + State 2 Energy: -3.94581628 S2: 3.75000000 + State 3 Energy: -3.88125132 S2: 3.75000000 + State 4 Energy: -3.87767821 S2: 3.75000000 + State 5 Energy: -3.87064648 S2: 3.75000000 + State 6 Energy: -3.85264314 S2: 3.75000000 + State 7 Energy: -3.80865709 S2: 3.75000000 + State 8 Energy: -3.79389342 S2: 3.75000000 + State 9 Energy: -3.77086218 S2: 3.75000000 + State 10 Energy: -3.76385018 S2: 3.75000000 + State 11 Energy: -3.76144711 S2: 8.75000000 + State 12 Energy: -3.76125873 S2: 8.75000000 + State 13 Energy: -3.75562884 S2: 3.75000000 + State 14 Energy: -3.74393457 S2: 3.75000000 + State 15 Energy: -3.73549482 S2: 3.75000000 + State 16 Energy: -3.70299270 S2: 3.75000000 + State 17 Energy: -3.69993435 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 6 Dimension: 15 + State 1 Energy: -3.85912666 S2: 6.00000000 + State 2 Energy: -3.80498788 S2: 6.00000000 + State 3 Energy: -3.76581113 S2: 6.00000000 + State 4 Energy: -3.67937287 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400 + State 1 Energy: -4.32404710 S2: 0.00000000 + State 2 Energy: -4.24387115 S2: 2.00000000 + State 3 Energy: -4.17510507 S2: 2.00000000 + State 4 Energy: -4.17179497 S2: -0.00000000 + State 5 Energy: -4.15352857 S2: 2.00000000 + State 6 Energy: -4.14425906 S2: 2.00000000 + State 7 Energy: -4.14032562 S2: -0.00000000 + State 8 Energy: -4.11661019 S2: 0.00000000 + State 9 Energy: -4.11087461 S2: 0.00000000 + State 10 Energy: -4.10358423 S2: 2.00000000 + State 11 Energy: -4.10123035 S2: 2.00000000 + State 12 Energy: -4.08844450 S2: 0.00000000 + State 13 Energy: -4.07627645 S2: -0.00000000 + State 14 Energy: -4.07592051 S2: 2.00000000 + State 15 Energy: -4.07315515 S2: 2.00000000 + State 16 Energy: -4.06023577 S2: -0.00000000 + State 17 Energy: -4.05792252 S2: 2.00000000 + State 18 Energy: -4.05732212 S2: 2.00000000 + State 19 Energy: -4.05293404 S2: 6.00000000 + State 20 Energy: -4.04941551 S2: 2.00000000 + State 21 Energy: -4.04204022 S2: -0.00000000 + State 22 Energy: -4.03153444 S2: 0.00000000 + State 23 Energy: -4.03063194 S2: 6.00000000 + State 24 Energy: -4.02377945 S2: 6.00000000 + State 25 Energy: -4.01616979 S2: 2.00000000 + State 26 Energy: -4.01464184 S2: -0.00000000 + State 27 Energy: -4.01402731 S2: 6.00000000 + State 28 Energy: -4.00544060 S2: 2.00000000 + State 29 Energy: -4.00289473 S2: 0.00000000 + State 30 Energy: -3.99298089 S2: 0.00000000 + State 31 Energy: -3.98998561 S2: 0.00000000 + State 32 Energy: -3.98913276 S2: 2.00000000 + State 33 Energy: -3.97564767 S2: -0.00000000 + State 34 Energy: -3.97320947 S2: 6.00000000 + State 35 Energy: -3.96812568 S2: 2.00000000 + State 36 Energy: -3.96335312 S2: 2.00000000 + State 37 Energy: -3.96189361 S2: 2.00000000 + State 38 Energy: -3.96172297 S2: -0.00000000 + State 39 Energy: -3.96087106 S2: 2.00000000 + State 40 Energy: -3.95439763 S2: 2.00000000 + State 41 Energy: -3.94581519 S2: -0.00000000 + State 42 Energy: -3.94190757 S2: 6.00000000 + State 43 Energy: -3.94092296 S2: 2.00000000 + State 44 Energy: -3.93611043 S2: -0.00000000 + State 45 Energy: -3.93334390 S2: 0.00000000 + State 46 Energy: -3.92590501 S2: 2.00000000 + State 47 Energy: -3.92522631 S2: 2.00000000 + State 48 Energy: -3.92349911 S2: 6.00000000 + State 49 Energy: -3.91924223 S2: 0.00000000 + State 50 Energy: -3.90892761 S2: -0.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 4 Dimension: 300 + State 1 Energy: -4.28271919 S2: 0.75000000 + State 2 Energy: -4.20553290 S2: 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18 Energy: -3.37490648 S2: 2.00000000 + State 19 Energy: -3.37002551 S2: 2.00000000 + State 20 Energy: -3.35867868 S2: 2.00000000 + State 21 Energy: -3.34648423 S2: 2.00000000 + State 22 Energy: -3.34466036 S2: 2.00000000 + State 23 Energy: -3.33678981 S2: 2.00000000 + State 24 Energy: -3.33153727 S2: 2.00000000 + State 25 Energy: -3.33115441 S2: 2.00000000 + State 26 Energy: -3.30860966 S2: 2.00000000 + State 27 Energy: -3.30766268 S2: 2.00000000 + State 28 Energy: -3.29993663 S2: 6.00000000 + State 29 Energy: -3.29964055 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 5 Dimension: 90 + State 1 Energy: -4.13772766 S2: 3.75000000 + State 2 Energy: -4.13196580 S2: 3.75000000 + State 3 Energy: -4.07049578 S2: 3.75000000 + State 4 Energy: -4.06578302 S2: 3.75000000 + State 5 Energy: -4.05784472 S2: 3.75000000 + State 6 Energy: -4.04244608 S2: 3.75000000 + State 7 Energy: -3.99708234 S2: 3.75000000 + State 8 Energy: -3.97559442 S2: 3.75000000 + State 9 Energy: -3.95743414 S2: 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8.75000000 + State 2 Energy: -3.94205138 S2: 8.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 3 Dimension: 300 + State 1 Energy: -4.28271919 S2: 0.75000000 + State 2 Energy: -4.20553290 S2: 0.75000000 + State 3 Energy: -4.19331879 S2: 0.75000000 + State 4 Energy: -4.18171405 S2: 0.75000000 + State 5 Energy: -4.13772766 S2: 3.75000000 + State 6 Energy: -4.13196580 S2: 3.75000000 + State 7 Energy: -4.10983280 S2: 0.75000000 + State 8 Energy: -4.10963864 S2: 0.75000000 + State 9 Energy: -4.08045165 S2: 0.75000000 + State 10 Energy: -4.07121259 S2: 0.75000000 + State 11 Energy: -4.07049578 S2: 3.75000000 + State 12 Energy: -4.06578302 S2: 3.75000000 + State 13 Energy: -4.05784472 S2: 3.75000000 + State 14 Energy: -4.04244608 S2: 3.75000000 + State 15 Energy: -4.03491865 S2: 0.75000000 + State 16 Energy: -4.03205846 S2: 0.75000000 + State 17 Energy: -4.02697221 S2: 0.75000000 + State 18 Energy: -4.01962992 S2: 0.75000000 + State 19 Energy: -4.01667621 S2: 0.75000000 + State 20 Energy: -4.01275833 S2: 0.75000000 + State 21 Energy: -4.00076732 S2: 0.75000000 + State 22 Energy: -3.99708234 S2: 3.75000000 + State 23 Energy: -3.99400320 S2: 0.75000000 + State 24 Energy: -3.97961622 S2: 0.75000000 + State 25 Energy: -3.97876778 S2: 0.75000000 + State 26 Energy: -3.97689901 S2: 0.75000000 + State 27 Energy: -3.97559442 S2: 3.75000000 + State 28 Energy: -3.97014182 S2: 0.75000000 + State 29 Energy: -3.96000735 S2: 0.75000000 + State 30 Energy: -3.95743414 S2: 3.75000000 + State 31 Energy: -3.95482496 S2: 0.75000000 + State 32 Energy: -3.95210678 S2: 3.75000000 + State 33 Energy: -3.94857657 S2: 3.75000000 + State 34 Energy: -3.94690517 S2: 0.75000000 + State 35 Energy: -3.94226300 S2: 8.75000000 + State 36 Energy: -3.94205138 S2: 8.75000000 + State 37 Energy: -3.94109223 S2: 0.75000000 + State 38 Energy: -3.93731586 S2: 3.75000000 + State 39 Energy: -3.93448662 S2: 0.75000000 + State 40 Energy: -3.93166668 S2: 0.75000000 + State 41 Energy: -3.92935339 S2: 3.75000000 + State 42 Energy: -3.92166838 S2: 0.75000000 + State 43 Energy: -3.92089048 S2: 0.75000000 + State 44 Energy: -3.91506716 S2: 0.75000000 + State 45 Energy: -3.91198288 S2: 0.75000000 + State 46 Energy: -3.90004659 S2: 0.75000000 + State 47 Energy: -3.89709677 S2: 0.75000000 + State 48 Energy: -3.89621649 S2: 0.75000000 + State 49 Energy: -3.88791401 S2: 3.75000000 + State 50 Energy: -3.88691661 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 4 Dimension: 225 + State 1 Energy: -4.06972073 S2: -0.00000000 + State 2 Energy: -4.00730491 S2: 2.00000000 + State 3 Energy: -3.99753766 S2: 2.00000000 + State 4 Energy: -3.98518092 S2: -0.00000000 + State 5 Energy: -3.94603924 S2: 0.00000000 + State 6 Energy: -3.90983921 S2: 2.00000000 + State 7 Energy: -3.89868342 S2: 2.00000000 + State 8 Energy: -3.89525509 S2: 2.00000000 + State 9 Energy: -3.89519426 S2: -0.00000000 + State 10 Energy: -3.88435022 S2: -0.00000000 + State 11 Energy: -3.87872926 S2: -0.00000000 + State 12 Energy: -3.86601430 S2: -0.00000000 + State 13 Energy: -3.85912666 S2: 6.00000000 + State 14 Energy: -3.84791866 S2: -0.00000000 + State 15 Energy: -3.83472933 S2: 2.00000000 + State 16 Energy: -3.83430569 S2: 2.00000000 + State 17 Energy: -3.82237340 S2: 2.00000000 + State 18 Energy: -3.81547793 S2: 2.00000000 + State 19 Energy: -3.81513737 S2: 0.00000000 + State 20 Energy: -3.80498788 S2: 6.00000000 + State 21 Energy: -3.80091688 S2: 2.00000000 + State 22 Energy: -3.79618174 S2: -0.00000000 + State 23 Energy: -3.79388481 S2: 2.00000000 + State 24 Energy: -3.78381410 S2: 2.00000000 + State 25 Energy: -3.77059729 S2: 2.00000000 + State 26 Energy: -3.76771900 S2: 0.00000000 + State 27 Energy: -3.76584830 S2: -0.00000000 + State 28 Energy: -3.76581113 S2: 6.00000000 + State 29 Energy: -3.75528388 S2: 2.00000000 + State 30 Energy: -3.75244497 S2: 2.00000000 + State 31 Energy: -3.75211971 S2: -0.00000000 + State 32 Energy: -3.74342666 S2: 2.00000000 + State 33 Energy: -3.73818384 S2: 2.00000000 + State 34 Energy: -3.71975936 S2: 2.00000000 + State 35 Energy: -3.71542791 S2: 0.00000000 + State 36 Energy: -3.71390290 S2: 2.00000000 + State 37 Energy: -3.71281796 S2: 2.00000000 + State 38 Energy: -3.71176126 S2: -0.00000000 + State 39 Energy: -3.70998919 S2: 2.00000000 + State 40 Energy: -3.70627299 S2: 0.00000000 + State 41 Energy: -3.70456394 S2: 2.00000000 + State 42 Energy: -3.68915723 S2: 0.00000000 + State 43 Energy: -3.68853988 S2: 0.00000000 + State 44 Energy: -3.68705122 S2: 2.00000000 + State 45 Energy: -3.68243416 S2: -0.00000000 + State 46 Energy: -3.68023173 S2: -0.00000000 + State 47 Energy: -3.67937287 S2: 6.00000000 + State 48 Energy: -3.67823757 S2: -0.00000000 + State 49 Energy: -3.67724972 S2: 2.00000000 + State 50 Energy: -3.67693657 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 2 Dimension: 90 + State 1 Energy: -4.13772766 S2: 3.75000000 + State 2 Energy: -4.13196580 S2: 3.75000000 + State 3 Energy: -4.07049578 S2: 3.75000000 + State 4 Energy: -4.06578302 S2: 3.75000000 + State 5 Energy: -4.05784472 S2: 3.75000000 + State 6 Energy: -4.04244608 S2: 3.75000000 + State 7 Energy: -3.99708234 S2: 3.75000000 + State 8 Energy: -3.97559442 S2: 3.75000000 + State 9 Energy: -3.95743414 S2: 3.75000000 + State 10 Energy: -3.95210678 S2: 3.75000000 + State 11 Energy: -3.94857657 S2: 3.75000000 + State 12 Energy: -3.94226300 S2: 8.75000000 + State 13 Energy: -3.94205138 S2: 8.75000000 + State 14 Energy: -3.93731586 S2: 3.75000000 + State 15 Energy: -3.92935339 S2: 3.75000000 + State 16 Energy: -3.88791401 S2: 3.75000000 + State 17 Energy: -3.88691661 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 6 Dimension: 20 + State 1 Energy: -3.55290171 S2: 3.75000000 + State 2 Energy: -3.44581268 S2: 3.75000000 + State 3 Energy: -3.38932608 S2: 3.75000000 + State 4 Energy: -3.36385856 S2: 3.75000000 + State 5 Energy: -3.34211862 S2: 3.75000000 + State 6 Energy: -3.32474105 S2: 3.75000000 + State 7 Energy: -3.30084140 S2: 3.75000000 + State 8 Energy: -3.29127970 S2: 3.75000000 + State 9 Energy: -3.24438179 S2: 3.75000000 + State 10 Energy: -3.24039754 S2: 3.75000000 + State 11 Energy: -3.17472850 S2: 3.75000000 + State 12 Energy: -3.15501650 S2: 3.75000000 + State 13 Energy: -3.14056318 S2: 3.75000000 + State 14 Energy: -3.13112912 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 1 Dimension: 6 + State 1 Energy: -3.94226300 S2: 8.75000000 + State 2 Energy: -3.94205138 S2: 8.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 2 Dimension: 15 + State 1 Energy: -3.85912666 S2: 6.00000000 + State 2 Energy: -3.80498788 S2: 6.00000000 + State 3 Energy: -3.76581113 S2: 6.00000000 + State 4 Energy: -3.67937287 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 0 Dimension: 15 + State 1 Energy: -2.23592974 S2: 2.00000000 + State 2 Energy: -2.13962242 S2: 2.00000000 + State 3 Energy: -2.12250790 S2: 2.00000000 + State 4 Energy: -2.03220180 S2: 2.00000000 + State 5 Energy: -1.99862878 S2: 2.00000000 + State 6 Energy: -1.96465830 S2: 2.00000000 + State 7 Energy: -1.94114453 S2: 2.00000000 + State 8 Energy: -1.91806171 S2: 2.00000000 + State 9 Energy: -1.90759616 S2: 2.00000000 + State 10 Energy: -1.87252168 S2: 2.00000000 + State 11 Energy: -1.83748114 S2: 2.00000000 + State 12 Energy: -1.79323681 S2: 2.00000000 + State 13 Energy: -1.70740217 S2: 2.00000000 + State 14 Energy: -1.68067305 S2: 2.00000000 + State 15 Energy: -1.57250317 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 1 Dimension: 90 + State 1 Energy: -3.95875551 S2: 3.75000000 + State 2 Energy: -3.94581628 S2: 3.75000000 + State 3 Energy: -3.88125132 S2: 3.75000000 + State 4 Energy: -3.87767821 S2: 3.75000000 + State 5 Energy: -3.87064648 S2: 3.75000000 + State 6 Energy: -3.85264314 S2: 3.75000000 + State 7 Energy: -3.80865709 S2: 3.75000000 + State 8 Energy: -3.79389342 S2: 3.75000000 + State 9 Energy: -3.77086218 S2: 3.75000000 + State 10 Energy: -3.76385018 S2: 3.75000000 + State 11 Energy: -3.76144711 S2: 8.75000000 + State 12 Energy: -3.76125873 S2: 8.75000000 + State 13 Energy: -3.75562884 S2: 3.75000000 + State 14 Energy: -3.74393457 S2: 3.75000000 + State 15 Energy: -3.73549482 S2: 3.75000000 + State 16 Energy: -3.70299270 S2: 3.75000000 + State 17 Energy: -3.69993435 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 6 Dimension: 6 + State 1 Energy: -2.16528671 S2: 0.75000000 + State 2 Energy: -2.14554466 S2: 0.75000000 + State 3 Energy: -2.02069321 S2: 0.75000000 + State 4 Energy: -1.91364123 S2: 0.75000000 + State 5 Energy: -1.84058468 S2: 0.75000000 + State 6 Energy: -1.80251212 S2: 0.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 5 Dimension: 36 + State 1 Energy: -4.05293404 S2: 6.00000000 + State 2 Energy: -4.03063194 S2: 6.00000000 + State 3 Energy: -4.02377945 S2: 6.00000000 + State 4 Energy: -4.01402731 S2: 6.00000000 + State 5 Energy: -3.97320947 S2: 6.00000000 + State 6 Energy: -3.94190757 S2: 6.00000000 + State 7 Energy: -3.92349911 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 2 Dimension: 225 + State 1 Energy: -4.24387115 S2: 2.00000000 + State 2 Energy: -4.17510507 S2: 2.00000000 + State 3 Energy: -4.15352857 S2: 2.00000000 + State 4 Energy: -4.14425906 S2: 2.00000000 + State 5 Energy: -4.10358423 S2: 2.00000000 + State 6 Energy: -4.10123035 S2: 2.00000000 + State 7 Energy: -4.07592051 S2: 2.00000000 + State 8 Energy: -4.07315515 S2: 2.00000000 + State 9 Energy: -4.05792252 S2: 2.00000000 + State 10 Energy: -4.05732212 S2: 2.00000000 + State 11 Energy: -4.05293404 S2: 6.00000000 + State 12 Energy: -4.04941551 S2: 2.00000000 + State 13 Energy: -4.03063194 S2: 6.00000000 + State 14 Energy: -4.02377945 S2: 6.00000000 + State 15 Energy: -4.01616979 S2: 2.00000000 + State 16 Energy: -4.01402731 S2: 6.00000000 + State 17 Energy: -4.00544060 S2: 2.00000000 + State 18 Energy: -3.98913276 S2: 2.00000000 + State 19 Energy: -3.97320947 S2: 6.00000000 + State 20 Energy: -3.96812568 S2: 2.00000000 + State 21 Energy: -3.96335312 S2: 2.00000000 + State 22 Energy: -3.96189361 S2: 2.00000000 + State 23 Energy: -3.96087106 S2: 2.00000000 + State 24 Energy: -3.95439763 S2: 2.00000000 + State 25 Energy: -3.94190757 S2: 6.00000000 + State 26 Energy: -3.94092296 S2: 2.00000000 + State 27 Energy: -3.92590501 S2: 2.00000000 + State 28 Energy: -3.92522631 S2: 2.00000000 + State 29 Energy: -3.92349911 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 3 Dimension: 300 + State 1 Energy: -4.09027114 S2: 0.75000000 + State 2 Energy: -4.01806130 S2: 0.75000000 + State 3 Energy: -4.01240046 S2: 0.75000000 + State 4 Energy: -3.98710500 S2: 0.75000000 + State 5 Energy: -3.95875551 S2: 3.75000000 + State 6 Energy: -3.94581628 S2: 3.75000000 + State 7 Energy: -3.91602025 S2: 0.75000000 + State 8 Energy: -3.91300059 S2: 0.75000000 + State 9 Energy: -3.88947957 S2: 0.75000000 + State 10 Energy: -3.88846964 S2: 0.75000000 + State 11 Energy: -3.88125132 S2: 3.75000000 + State 12 Energy: -3.87767821 S2: 3.75000000 + State 13 Energy: -3.87064648 S2: 3.75000000 + State 14 Energy: -3.85264314 S2: 3.75000000 + State 15 Energy: -3.84572605 S2: 0.75000000 + State 16 Energy: -3.84483734 S2: 0.75000000 + State 17 Energy: -3.83820645 S2: 0.75000000 + State 18 Energy: -3.83177642 S2: 0.75000000 + State 19 Energy: -3.82857809 S2: 0.75000000 + State 20 Energy: -3.82823961 S2: 0.75000000 + State 21 Energy: -3.81237240 S2: 0.75000000 + State 22 Energy: -3.80865709 S2: 3.75000000 + State 23 Energy: -3.79887145 S2: 0.75000000 + State 24 Energy: -3.79605473 S2: 0.75000000 + State 25 Energy: -3.79517000 S2: 0.75000000 + State 26 Energy: -3.79389342 S2: 3.75000000 + State 27 Energy: -3.78650772 S2: 0.75000000 + State 28 Energy: -3.78351647 S2: 0.75000000 + State 29 Energy: -3.77086218 S2: 3.75000000 + State 30 Energy: -3.76899153 S2: 0.75000000 + State 31 Energy: -3.76385018 S2: 3.75000000 + State 32 Energy: -3.76144711 S2: 8.75000000 + State 33 Energy: -3.76125873 S2: 8.75000000 + State 34 Energy: -3.76020403 S2: 0.75000000 + State 35 Energy: -3.75833424 S2: 0.75000000 + State 36 Energy: -3.75562884 S2: 3.75000000 + State 37 Energy: -3.75512181 S2: 0.75000000 + State 38 Energy: -3.74691617 S2: 0.75000000 + State 39 Energy: -3.74651477 S2: 0.75000000 + State 40 Energy: -3.74393457 S2: 3.75000000 + State 41 Energy: -3.74012270 S2: 0.75000000 + State 42 Energy: -3.73549482 S2: 3.75000000 + State 43 Energy: -3.73105254 S2: 0.75000000 + State 44 Energy: -3.73073159 S2: 0.75000000 + State 45 Energy: -3.72922867 S2: 0.75000000 + State 46 Energy: -3.71398089 S2: 0.75000000 + State 47 Energy: -3.71159836 S2: 0.75000000 + State 48 Energy: -3.70510962 S2: 0.75000000 + State 49 Energy: -3.70299270 S2: 3.75000000 + State 50 Energy: -3.69993435 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 5 Dimension: 120 + State 1 Energy: -4.00730491 S2: 2.00000000 + State 2 Energy: -3.99753766 S2: 2.00000000 + State 3 Energy: -3.90983921 S2: 2.00000000 + State 4 Energy: -3.89868342 S2: 2.00000000 + State 5 Energy: -3.89525509 S2: 2.00000000 + State 6 Energy: -3.85912666 S2: 6.00000000 + State 7 Energy: -3.83472933 S2: 2.00000000 + State 8 Energy: -3.83430569 S2: 2.00000000 + State 9 Energy: -3.82237340 S2: 2.00000000 + State 10 Energy: -3.81547793 S2: 2.00000000 + State 11 Energy: -3.80498788 S2: 6.00000000 + State 12 Energy: -3.80091688 S2: 2.00000000 + State 13 Energy: -3.79388481 S2: 2.00000000 + State 14 Energy: -3.78381410 S2: 2.00000000 + State 15 Energy: -3.77059729 S2: 2.00000000 + State 16 Energy: -3.76581113 S2: 6.00000000 + State 17 Energy: -3.75528388 S2: 2.00000000 + State 18 Energy: -3.75244497 S2: 2.00000000 + State 19 Energy: -3.74342666 S2: 2.00000000 + State 20 Energy: -3.73818384 S2: 2.00000000 + State 21 Energy: -3.71975936 S2: 2.00000000 + State 22 Energy: -3.71390290 S2: 2.00000000 + State 23 Energy: -3.71281796 S2: 2.00000000 + State 24 Energy: -3.70998919 S2: 2.00000000 + State 25 Energy: -3.70456394 S2: 2.00000000 + State 26 Energy: -3.68705122 S2: 2.00000000 + State 27 Energy: -3.67937287 S2: 6.00000000 + State 28 Energy: -3.67724972 S2: 2.00000000 + State 29 Energy: -3.67693657 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 4 Dimension: 225 + State 1 Energy: -4.24387115 S2: 2.00000000 + State 2 Energy: -4.17510507 S2: 2.00000000 + State 3 Energy: -4.15352857 S2: 2.00000000 + State 4 Energy: -4.14425906 S2: 2.00000000 + State 5 Energy: -4.10358423 S2: 2.00000000 + State 6 Energy: -4.10123035 S2: 2.00000000 + State 7 Energy: -4.07592051 S2: 2.00000000 + State 8 Energy: -4.07315515 S2: 2.00000000 + State 9 Energy: -4.05792252 S2: 2.00000000 + State 10 Energy: -4.05732212 S2: 2.00000000 + State 11 Energy: -4.05293404 S2: 6.00000000 + State 12 Energy: -4.04941551 S2: 2.00000000 + State 13 Energy: -4.03063194 S2: 6.00000000 + State 14 Energy: -4.02377945 S2: 6.00000000 + State 15 Energy: -4.01616979 S2: 2.00000000 + State 16 Energy: -4.01402731 S2: 6.00000000 + State 17 Energy: -4.00544060 S2: 2.00000000 + State 18 Energy: -3.98913276 S2: 2.00000000 + State 19 Energy: -3.97320947 S2: 6.00000000 + State 20 Energy: -3.96812568 S2: 2.00000000 + State 21 Energy: -3.96335312 S2: 2.00000000 + State 22 Energy: -3.96189361 S2: 2.00000000 + State 23 Energy: -3.96087106 S2: 2.00000000 + State 24 Energy: -3.95439763 S2: 2.00000000 + State 25 Energy: -3.94190757 S2: 6.00000000 + State 26 Energy: -3.94092296 S2: 2.00000000 + State 27 Energy: -3.92590501 S2: 2.00000000 + State 28 Energy: -3.92522631 S2: 2.00000000 + State 29 Energy: -3.92349911 S2: 6.00000000 +Remove duplicates + Number of terms reduced from 62 to 34 +IDX001:DIM4096:001|002|003|004|005|006| +IDX002:DIM4096:007|008|009|010|011|012| + + |== Tensor Product State CI ======================================= + Hamiltonian matrix dimension = 10: + Build full Hamiltonian matrix with dimension: 0.162355 seconds (282.79 k allocations: 18.807 MiB, 431.46% compilation time) + Now diagonalize + Diagonalization time: 0.000028 seconds + Compute S2 expectation values: 0.177566 seconds (186.29 k allocations: 12.149 MiB, 273.93% compilation time) + Root Energy S2 + 1 -11.53075365 0.00000000 + 2 -11.45057976 2.00000000 + 3 -11.45057198 2.00000000 + 4 -11.38182344 2.00000000 + 5 -11.38181078 2.00000000 + 6 -11.38029092 0.00000000 + 7 -11.37670981 0.00000017 + 8 -11.37039862 3.99999983 + 9 -7.59734868 2.00000000 + 10 -7.59734868 2.00000000 + ==================================================================| + ci_vector : (10, 10) + thresh_cipsi : 0.001 + thresh_foi : 1.0e-5 + thresh_asci : -1 + thresh_var : nothing + thresh_spin : nothing + max_iter : 10 + conv_thresh : 0.0001 + nbody : 4 + incremental : true + ci_conv : 1.0e-5 + ci_max_iter : 50 + ci_max_ss_vecs: 12 + ci_lindep_thresh: 1.0e-12 + davidson : false + max_mem_ci : 100.0 + threaded : true + + + =================================================================== + Selected CI Iteration: 1 epsilon: 0.00100000 + =================================================================== + Memory needed to hold full CI matrix: 0.00000080 (Gb) Max allowed: 100.00000000 (Gb) + + |== Tensor Product State CI ======================================= + Hamiltonian matrix dimension = 10: + Build full Hamiltonian matrix with dimension: 0.000123 seconds (2.37 k allocations: 43.391 KiB) + Now diagonalize + Diagonalization time: 0.000030 seconds + Compute S2 expectation values: 0.000133 seconds (1.82 k allocations: 43.359 KiB) + Root Energy S2 + 1 -11.53075365 0.00000000 + 2 -11.45057976 2.00000000 + 3 -11.45057198 2.00000000 + 4 -11.38182344 2.00000000 + 5 -11.38181078 2.00000000 + 6 -11.38029092 0.00000000 + 7 -11.37670981 0.00000017 + 8 -11.37039862 3.99999983 + 9 -7.59734868 2.00000000 + 10 -7.59734868 2.00000000 + ==================================================================| + Length of ASCI vector 10 → 10 + Overlap between old and new eigenvectors: + 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 + 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 + 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 + 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 + 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 + 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 + 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 + 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 + 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 + 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 + + Singular values of overlap: + 0.000 + 0.000 + 0.000 + 0.000 + 0.000 + 0.000 + 0.000 + 0.000 + 0.000 + 0.000 + Norm of new projection: + 1.00000000 + 1.00000000 + 1.00000000 + 1.00000000 + 1.00000000 + 1.00000000 + 1.00000000 + 1.00000000 + 1.00000000 + 1.00000000 + + In open_matvec_thread + Setup threaded jobs: 0.000021 seconds (65 allocations: 4.797 KiB) + Number of jobs: 20 + Number of threads: 5 + Compute matrix-vector: 1.681254 seconds (3.71 M allocations: 238.760 MiB, 285.64% compilation time) + Now collect thread results : 0.005578 seconds (383 allocations: 19.719 KiB, 99.58% compilation time) + Length of FOIS vector: 9782 + Compute diagonal: 0.037195 seconds (57.96 k allocations: 4.048 MiB, 99.81% compilation time) + + + Root E(0) E(2) + 1 -11.53075365 -11.53111406 + 2 -11.45057976 -11.45091731 + 3 -11.45057198 -11.45092980 + 4 -11.38182344 -11.38204278 + 5 -11.38181078 -11.38206383 + 6 -11.38029092 -11.38099491 + 7 -11.37670981 -11.37740629 + 8 -11.37039862 -16.85848102 + 9 -7.59734868 -338403.52846091 + 10 -7.59734868 Inf + Length of PT1 vector 9782 → 481 + TPSCI Iter 1 Dim: 10 E(var): -11.53075365 -11.45057976 -11.45057198 -11.38182344 -11.38181078 -11.38029092 -11.37670981 -11.37039862 -7.59734868 -7.59734868 + + + =================================================================== + Selected CI Iteration: 2 epsilon: 0.00100000 + =================================================================== + Add pt vector to current space 10 → 491 + Memory needed to hold full CI matrix: 0.00192865 (Gb) Max allowed: 100.00000000 (Gb) + + |== Tensor Product State CI ======================================= + Hamiltonian matrix dimension = 491: + Fill old/old Hamiltonian: 0.042733 seconds (24.12 k allocations: 1.631 MiB, 99.95% compilation time) + Build old/new Hamiltonian matrix with dimension: 0.002577 seconds (153.70 k allocations: 2.424 MiB) + Build new/new Hamiltonian matrix with dimension: 0.085096 seconds (3.36 M allocations: 54.935 MiB, 1.81% compilation time) + Now diagonalize + Diagonalization time: 0.088682 seconds + Compute S2 expectation values: 0.009307 seconds (1.61 M allocations: 24.893 MiB) + Root Energy S2 + 1 -11.53109760 0.00000000 + 2 -11.45094100 2.00000000 + 3 -11.45091043 2.00000000 + 4 -11.38215961 2.00000000 + 5 -11.38201570 2.00000000 + 6 -11.38106377 0.00000003 + 7 -11.37745490 0.00000036 + 8 -11.37082332 3.44140794 + 9 -11.37055184 2.00000000 + 10 -11.37055007 2.55858997 + ==================================================================| + Length of ASCI vector 491 → 491 + Overlap between old and new eigenvectors: + 1.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 + 0.000 -0.301 -0.953 -0.001 -0.000 0.000 -0.000 -0.000 0.000 0.000 + -0.000 -0.953 0.301 -0.002 0.000 0.000 0.000 0.000 0.001 0.000 + -0.000 -0.001 -0.000 0.528 0.848 -0.000 -0.000 -0.000 0.005 0.000 + -0.000 0.001 -0.000 -0.847 0.529 -0.000 -0.000 -0.000 -0.008 -0.000 + 0.000 -0.000 -0.000 0.000 -0.000 -0.997 0.000 0.000 -0.000 0.000 + -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.998 -0.007 0.000 -0.008 + 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.005 -0.994 -0.000 0.097 + -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 + -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 + + Singular values of overlap: + 1.000 + 1.000 + 1.000 + 0.999 + 0.999 + 0.998 + 0.998 + 0.997 + 0.000 + 0.000 + Norm of new projection: + 0.02637060 + 0.03492864 + 0.03041150 + 0.05868859 + 0.02854428 + 0.07398399 + 0.06550951 + 0.10809323 + 0.99995799 + 0.99528136 + + In open_matvec_thread + Setup threaded jobs: 0.000040 seconds (237 allocations: 12.844 KiB) + Number of jobs: 38 + Number of threads: 5 + Compute matrix-vector: 34.108597 seconds (153.28 k allocations: 5.524 MiB) + Now collect thread results : 0.000012 seconds (82 allocations: 2.453 KiB) + Length of FOIS vector: 11096 + Compute diagonal: 0.000054 seconds (76 allocations: 107.828 KiB) + + + Root E(0) E(2) + 1 -11.53109760 -11.53111416 + 2 -11.45094100 -11.45096460 + 3 -11.45091043 -11.45093175 + 4 -11.38215961 -11.38219214 + 5 -11.38201570 -11.38203941 + 6 -11.38106377 -11.38110050 + 7 -11.37745490 -11.37748843 + 8 -11.37082332 -11.37085263 + 9 -11.37055184 -11.37087032 + 10 -11.37055007 -11.37086352 + Length of PT1 vector 11096 → 69 + TPSCI Iter 2 Dim: 491 E(var): -11.53109760 -11.45094100 -11.45091043 -11.38215961 -11.38201570 -11.38106377 -11.37745490 -11.37082332 -11.37055184 -11.37055007 + + + =================================================================== + Selected CI Iteration: 3 epsilon: 0.00100000 + =================================================================== + Add pt vector to current space 491 → 560 + Memory needed to hold full CI matrix: 0.00250880 (Gb) Max allowed: 100.00000000 (Gb) + + |== Tensor Product State CI ======================================= + Hamiltonian matrix dimension = 560: + Fill old/old Hamiltonian: 0.000409 seconds (4 allocations: 8.062 KiB) + Build old/new Hamiltonian matrix with dimension: 0.016390 seconds (779.09 k allocations: 12.501 MiB) + Build new/new Hamiltonian matrix with dimension: 0.001905 seconds (69.26 k allocations: 1.146 MiB) + Now diagonalize + Iter: 1 SS: 10 E: -11.53109760 -11.45094100 -11.45091043 -11.38215961 -11.38201570 -11.38106377 -11.37745490 -11.37082332 -11.37055184 -11.37055007 R: 9.1e-04 8.9e-04 2.4e-04 8.2e-04 3.6e-04 1.3e-03 9.6e-04 1.6e-03 1.1e-02 1.1e-02 LinDep: 6.7e-16* + Iter: 2 SS: 20 E: -11.53109937 -11.45094322 -11.45091060* -11.38216266 -11.38201627 -11.38106994 -11.37745822 -11.37086704 -11.37084102 -11.37079976 R: 1.8e-05 2.7e-05 7.1e-06* 5.1e-05 1.6e-05 5.5e-05 2.9e-05 5.2e-05 6.6e-05 2.2e-05 LinDep: 6.7e-16* + Iter: 3 SS: 30 E: -11.53109937* -11.45094322* -11.45091060* -11.38216268 -11.38201627* -11.38106996* -11.37745822* -11.37086706 -11.37084104* -11.37079976* R: 1.1e-06* 9.9e-06* 2.7e-06* 2.2e-05 6.3e-06* 9.3e-06* 6.0e-06* 1.6e-05 9.9e-06* 5.4e-06* LinDep: 2.0e-15* + Iter: 4 SS: 40 E: -11.53109937* -11.45094322* -11.45091060* -11.38216268* -11.38201627* -11.38106996* -11.37745822* -11.37086706* -11.37084104* -11.37079976* R: 2.5e-07* 2.0e-06* 7.2e-07* 1.7e-06* 1.6e-06* 4.0e-06* 2.0e-06* 2.5e-06* 4.2e-06* 1.8e-06* LinDep: 4.2e-15* + Diagonalization time: 0.047317 seconds + Compute S2 expectation values: 0.012314 seconds (2.03 M allocations: 31.485 MiB) + Root Energy S2 + 1 -11.53109937 0.00000000 + 2 -11.45094322 2.00000000 + 3 -11.45091060 2.00000000 + 4 -11.38216268 2.00000000 + 5 -11.38201627 2.00000000 + 6 -11.38106996 0.00000003 + 7 -11.37745822 0.00000003 + 8 -11.37086706 0.01665978 + 9 -11.37084104 2.00000001 + 10 -11.37079976 5.98333958 + ==================================================================| + Length of ASCI vector 560 → 560 + Overlap between old and new eigenvectors: + 1.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 + 0.000 1.000 0.004 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 + -0.000 -0.004 1.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 + 0.000 -0.000 0.000 1.000 0.001 -0.000 0.000 -0.000 -0.001 0.000 + -0.000 0.000 0.000 -0.001 1.000 -0.000 -0.000 0.000 0.000 -0.000 + 0.000 0.000 0.000 0.000 0.000 1.000 -0.000 -0.000 0.000 -0.000 + -0.000 -0.000 0.000 -0.000 0.000 0.000 1.000 -0.000 0.000 0.000 + 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.692 -0.000 -0.722 + -0.000 -0.000 0.000 -0.001 0.000 -0.000 -0.000 -0.000 -1.000 0.000 + 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.722 -0.000 0.692 + + Singular values of overlap: + 1.000 + 1.000 + 1.000 + 1.000 + 1.000 + 1.000 + 1.000 + 1.000 + 1.000 + 1.000 + Norm of new projection: + 0.00198336 + 0.00253950 + 0.00073295 + 0.00574487 + 0.00195385 + 0.00578924 + 0.00370181 + 0.02204737 + 0.02771820 + 0.01634135 + + In open_matvec_thread + Setup threaded jobs: 0.000027 seconds (237 allocations: 12.844 KiB) + Number of jobs: 38 + Number of threads: 5 + Compute matrix-vector: 37.425953 seconds (171.45 k allocations: 5.372 MiB) + Now collect thread results : 0.000010 seconds (82 allocations: 2.453 KiB) + Length of FOIS vector: 11075 + Compute diagonal: 0.000047 seconds (76 allocations: 107.703 KiB) + + + Root E(0) E(2) + 1 -11.53109937 -11.53111431 + 2 -11.45094322 -11.45096499 + 3 -11.45091060 -11.45093170 + 4 -11.38216268 -11.38219281 + 5 -11.38201627 -11.38203952 + 6 -11.38106996 -11.38110177 + 7 -11.37745822 -11.37748763 + 8 -11.37086706 -11.37090081 + 9 -11.37084104 -11.37087372 + 10 -11.37079976 -11.37081994 + Length of PT1 vector 11075 → 8 + TPSCI Iter 3 Dim: 560 E(var): -11.53109937 -11.45094322 -11.45091060 -11.38216268 -11.38201627 -11.38106996 -11.37745822 -11.37086706 -11.37084104 -11.37079976 + + + =================================================================== + Selected CI Iteration: 4 epsilon: 0.00100000 + =================================================================== + Add pt vector to current space 560 → 568 + Memory needed to hold full CI matrix: 0.00258099 (Gb) Max allowed: 100.00000000 (Gb) + + |== Tensor Product State CI ======================================= + Hamiltonian matrix dimension = 568: + Fill old/old Hamiltonian: 0.000359 seconds (4 allocations: 9.062 KiB) + Build old/new Hamiltonian matrix with dimension: 0.003113 seconds (108.57 k allocations: 1.829 MiB) + Build new/new Hamiltonian matrix with dimension: 0.000051 seconds (1.26 k allocations: 24.766 KiB) + Now diagonalize + Iter: 1 SS: 10 E: -11.53109937 -11.45094322 -11.45091060 -11.38216268 -11.38201627 -11.38106996 -11.37745822 -11.37086706 -11.37084104 -11.37079976 R: 4.5e-05 1.8e-04 1.7e-04 1.7e-04 6.6e-05 2.0e-04 5.7e-04 4.6e-04 5.8e-04 3.6e-04 LinDep: 1.2e-15* + Iter: 2 SS: 20 E: -11.53109938* -11.45094333* -11.45091070* -11.38216282* -11.38201629* -11.38107014* -11.37745972 -11.37086778* -11.37084216* -11.37080017* R: 7.6e-07* 3.4e-06* 3.6e-06* 4.5e-06* 1.8e-06* 5.7e-06* 1.7e-05 4.3e-06* 3.8e-06* 1.9e-06* LinDep: 3.8e-15* + Iter: 3 SS: 30 E: -11.53109938* -11.45094333* -11.45091070* -11.38216282* -11.38201629* -11.38107014* -11.37745972* -11.37086778* -11.37084216* -11.37080017* R: 6.5e-08* 1.3e-06* 9.7e-07* 2.0e-06* 7.2e-07* 2.8e-06* 1.5e-06* 7.2e-07* 1.7e-06* 5.1e-07* LinDep: 3.8e-15* + Diagonalization time: 0.008798 seconds + Compute S2 expectation values: 0.014750 seconds (2.07 M allocations: 31.983 MiB) + Root Energy S2 + 1 -11.53109938 0.00000000 + 2 -11.45094333 2.00000000 + 3 -11.45091070 2.00000000 + 4 -11.38216282 2.00000000 + 5 -11.38201629 2.00000000 + 6 -11.38107014 0.00000002 + 7 -11.37745972 0.00000003 + 8 -11.37086778 0.01213254 + 9 -11.37084216 1.99999996 + 10 -11.37080017 5.98786701 + ==================================================================| + Length of ASCI vector 568 → 568 + Overlap between old and new eigenvectors: + -1.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 + 0.000 1.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 + -0.000 -0.000 -1.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 + 0.000 -0.000 -0.000 -1.000 0.000 0.000 0.000 0.000 0.000 0.000 + -0.000 0.000 0.000 0.000 1.000 -0.000 0.000 -0.000 -0.000 0.000 + 0.000 -0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 + 0.000 0.000 0.000 -0.000 0.000 0.000 -1.000 0.000 -0.000 0.000 + -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 1.000 0.000 -0.008 + 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 1.000 0.000 + -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.008 -0.000 1.000 + + Singular values of overlap: + 1.000 + 1.000 + 1.000 + 1.000 + 1.000 + 1.000 + 1.000 + 1.000 + 1.000 + 1.000 + Norm of new projection: + 0.00011973 + 0.00060677 + 0.00058922 + 0.00078141 + 0.00029648 + 0.00090074 + 0.00261874 + 0.00156147 + 0.00192168 + 0.00115154 + + In open_matvec_thread + Setup threaded jobs: 0.000028 seconds (237 allocations: 12.844 KiB) + Number of jobs: 38 + Number of threads: 5 + Compute matrix-vector: 43.724522 seconds (173.00 k allocations: 5.290 MiB) + Now collect thread results : 0.000012 seconds (82 allocations: 2.453 KiB) + Length of FOIS vector: 11067 + Compute diagonal: 0.000048 seconds (76 allocations: 107.641 KiB) + + + Root E(0) E(2) + 1 -11.53109938 -11.53111431 + 2 -11.45094333 -11.45096498 + 3 -11.45091070 -11.45093171 + 4 -11.38216282 -11.38219283 + 5 -11.38201629 -11.38203953 + 6 -11.38107014 -11.38110186 + 7 -11.37745972 -11.37748806 + 8 -11.37086778 -11.37090073 + 9 -11.37084216 -11.37087347 + 10 -11.37080017 -11.37081978 + Length of PT1 vector 11067 → 0 +*TPSCI Iter 4 Dim: 568 E(var): -11.53109938 -11.45094333 -11.45091070 -11.38216282 -11.38201629 -11.38107014 -11.37745972 -11.37086778 -11.37084216 -11.37080017 + + ───────────────────────────────────────────────────────────────────────── + Time Allocations + ─────────────────────── ──────────────────────── + Tot / % measured: 119s / 99.4% 751MiB / 84.1% + + Section ncalls time %tot avg alloc %tot avg + ───────────────────────────────────────────────────────────────────────── + matvec 4 117s 99.1% 29.3s 329MiB 52.1% 82.3MiB + ci 4 796ms 0.7% 199ms 232MiB 36.7% 57.9MiB + vec rotate 4 125ms 0.1% 31.3ms 32.3MiB 5.1% 8.08MiB + diagonal 4 37.7ms 0.0% 9.41ms 4.37MiB 0.7% 1.09MiB + sig rotate 4 29.7ms 0.0% 7.42ms 17.6MiB 2.8% 4.41MiB + project out 4 29.6ms 0.0% 7.39ms 2.79MiB 0.4% 713KiB + copy 12 3.61ms 0.0% 301μs 13.5MiB 2.1% 1.13MiB + sig update 4 583μs 0.0% 146μs 458KiB 0.1% 114KiB + s2 extension 4 2.00μs 0.0% 500ns 0.00B 0.0% 0.00B + ───────────────────────────────────────────────────────────────────────── +([-11.531099377756846, -11.450943331323332, -11.450910700424487, -11.38216281668512, -11.382016289998685, -11.381070142319262, -11.377459718036462, -11.370867775618056, -11.370842155140245, -11.370800172699823], TPSCIstate{Float64, 2, 10}(MOCluster[MOCluster(1, Int16[1, 2, 3, 4, 5, 6]), MOCluster(2, Int16[7, 8, 9, 10, 11, 12])], OrderedCollections.OrderedDict{FockConfig{2}, OrderedCollections.OrderedDict{ClusterConfig{2}, StaticArraysCore.MVector{10, Float64}}}(FockConfig{2}(((3, 3), (3, 3))) => OrderedCollections.OrderedDict(ClusterConfig{2}((1, 1)) => [0.9996502008959115, -1.578676686148255e-11, -1.3041760528002617e-13, 2.6161276077695915e-12, -1.9478579327135562e-13, -1.1321092223491482e-6, -0.00011117451296644481, -0.00014055786979437593, 1.9500802376631175e-8, -6.441470252672401e-6], ClusterConfig{2}((2, 1)) => [1.1963003265400854e-11, -0.6656306131090569, -0.7455573791889702, 0.0015804995133778222, 0.0002141930039596788, -4.999373726325412e-11, -7.770211127580706e-10, -1.0719098735044808e-7, -0.000775613664033764, -2.6161156141784652e-8], ClusterConfig{2}((1, 2)) => [-1.209345948867765e-11, 0.7454545701868553, -0.6657459800566191, -0.0015911167173708492, 0.00010525072321298258, 5.4266684943521855e-11, 8.022176097850308e-10, 1.0694227723199668e-7, 0.0007737542924559987, 2.6111277367875442e-8], ClusterConfig{2}((3, 1)) => [2.8524619042228096e-11, -0.0007342376773798411, -1.9328003477367322e-5, -0.7287805341429958, 0.6831525820729747, 8.11726248184426e-9, 8.742719393307793e-10, -9.410553336780852e-7, -0.006854397017453046, -2.3388632053055767e-7], ClusterConfig{2}((1, 3)) => [-2.6522726691632095e-11, 0.0007322434111592547, 6.421968790074222e-5, 0.6821482018382906, 0.7297108535522641, -2.5764363600404238e-8, 2.4565911502820844e-9, 9.451084758188615e-7, 0.006885376240196987, 2.35111662564424e-7], ClusterConfig{2}((4, 1)) => [-4.2772493648827825e-5, -8.168114998688226e-10, -3.484331708803017e-11, 1.3961890130303597e-8, 1.0959926724729125e-8, 0.7049629343107343, -0.7057382897032177, 0.007583006831920942, -1.0515416155764672e-6, 0.0003423729206454616], ClusterConfig{2}((1, 4)) => [4.381995944184414e-5, 8.503270516470786e-10, 4.4969415473647295e-11, 1.9521106692347172e-8, 7.769231410341382e-9, 0.705312642480107, 0.7053944293865925, -0.007597479901612058, 1.0543255768227407e-6, -0.0003429872758652235], ClusterConfig{2}((2, 2)) => [-3.1474197127426264e-5, 2.3541857686114604e-11, 4.448021264792976e-12, -4.759882449534469e-10, -1.7858044077558575e-10, -7.513007061777495e-6, -0.005191242565616637, -0.6120061932059456, 5.677690546894703e-5, 0.7893144712667143], ClusterConfig{2}((8, 1)) => [2.6874121676860465e-5, 2.2066362524099777e-8, 1.0049022380034955e-9, 6.43799262506992e-8, 2.0350590912917137e-9, -0.003820148095491136, -0.004200733646732489, -0.0014000514552287258, 2.700971739353181e-7, -6.419133626879075e-5], ClusterConfig{2}((12, 1)) => [-2.37615930007574e-6, -5.940261736038401e-9, -2.807448670966789e-10, -1.4696459257671221e-8, -4.1501616519684547e-10, 0.010774267853538546, 0.01087033235393367, 3.193408382032757e-5, -2.5672601604310028e-8, 1.7728771007353177e-6]…), FockConfig{2}(((6, 4), (4, 6))) => OrderedCollections.OrderedDict(ClusterConfig{2}((1, 1)) => [5.312146042509733e-19, 5.284081387874779e-17, -2.5665710611005132e-17, 9.195341407734627e-17, -1.8767267466128232e-16, -1.6842860715012497e-18, -1.0045984335619986e-18, -1.705732544682967e-17, 1.7749352167024773e-16, 9.054840913220373e-19], ClusterConfig{2}((2, 1)) => [-2.2716342048196447e-19, 2.6282796481007098e-17, -8.367065038119858e-18, 6.792443701473239e-17, 2.415986520561205e-17, 8.010514372525577e-19, 7.845425744671377e-20, 2.944841091566541e-18, 5.72010771566832e-17, 2.2167623532797666e-18], ClusterConfig{2}((3, 1)) => [-7.646514559687393e-19, 1.2136875491603592e-18, -2.2106308040312459e-16, 2.214927661391517e-18, -9.605677578419992e-17, 3.1770588437624883e-18, -8.352807247204051e-19, 5.703082052963472e-18, 7.186079925031863e-17, 7.778451498085632e-18], ClusterConfig{2}((4, 1)) => [1.0916875783234698e-18, -8.790061945753855e-17, 1.0392593364178857e-16, -1.950765284757292e-16, 1.0896984251578473e-16, -5.600188194515592e-18, -2.1589574522212528e-19, -1.680672006839514e-17, -2.6186990259684133e-16, -5.5862832003157315e-18], ClusterConfig{2}((5, 1)) => [5.114655520020186e-19, -3.612732349793693e-18, 2.0968443037385134e-17, -1.0960011497494482e-17, -3.0651408991502e-20, -1.6730540644194804e-18, 3.548023138911387e-19, -6.766167204298185e-18, -1.2011537709646137e-17, -5.063227745240087e-18], ClusterConfig{2}((6, 1)) => [-2.8495818767714764e-19, -1.5902299136196812e-17, 3.386130126948123e-17, -4.0360714166998763e-17, 3.348425522582876e-18, 1.1834605454394096e-18, -4.367102867383066e-20, 6.0065450815840664e-18, -4.3182172010605513e-17, 1.2322613767575233e-18], ClusterConfig{2}((7, 1)) => [-1.2821979385171793e-18, 9.350188820642728e-18, -7.458660924492544e-17, 1.3245681519358401e-17, -7.466368676036286e-17, 6.694544477875318e-18, -2.853235518577301e-19, 2.055444058262828e-17, 5.903274137341154e-17, 7.220243155178975e-18], ClusterConfig{2}((8, 1)) => [-4.570099455281411e-19, 4.1907821792285066e-17, 2.8637925797774404e-17, 9.276892944839178e-17, -2.6441172606257872e-17, 2.4129395689188223e-18, -4.355597760877118e-20, 6.534900778830759e-18, 1.0256374896951208e-16, 2.719773669683729e-18], ClusterConfig{2}((9, 1)) => [-4.440755688266353e-19, 9.76454977182231e-18, 3.053560835968079e-16, 1.849571093520549e-17, 9.541367494674844e-17, 1.91688940227043e-18, -6.08403272405065e-19, 6.4105368266569646e-18, -6.247037457507109e-17, 3.9457830660645425e-18], ClusterConfig{2}((10, 1)) => [4.648123998414619e-19, 2.177810920477043e-17, -4.878665168437484e-17, 5.157524038917653e-17, -1.8901970677102746e-17, -2.5216187114826177e-18, 3.5835190735173394e-19, -7.37025978168131e-18, 6.559255504698677e-17, -3.6358892811560926e-18]…), FockConfig{2}(((4, 6), (6, 4))) => OrderedCollections.OrderedDict(ClusterConfig{2}((1, 1)) => [1.2435695550549739e-21, -9.61761867616685e-18, -4.8350144148413305e-17, -1.8657453818084234e-17, 3.904214038805067e-18, 1.8855885502276136e-18, -9.312017418894062e-20, -2.692857704929133e-18, -1.6177486534462547e-17, -2.3430087817764284e-19], ClusterConfig{2}((2, 1)) => [-1.8753322495131762e-19, -7.15002726885574e-18, -1.8112457141434894e-17, -1.43208288410354e-17, 6.54414961271842e-18, 3.608664806568388e-18, -1.9416226145734901e-19, 1.752342478384416e-18, -1.6291529497183813e-17, 1.6857927643954726e-18], ClusterConfig{2}((3, 1)) => [3.2875103555648445e-20, 1.7654372395566038e-17, 6.580055358689845e-17, 3.6296818305721987e-17, -9.451790169426782e-18, 4.421666327038506e-18, 1.431191413248151e-19, -1.0333034676225598e-19, 3.6815866259955743e-17, -9.453400645456271e-19], ClusterConfig{2}((4, 1)) => [-1.5413748645585183e-19, -2.158870504131458e-18, -1.195538950503954e-17, -1.1930336460923253e-17, -3.9794747203848875e-17, -3.3784942139296277e-18, 1.880820150304986e-19, 4.940819785024163e-18, 8.374611502499507e-18, -1.4936487039096286e-19], ClusterConfig{2}((5, 1)) => [-1.8751121088460498e-19, -4.002992688187613e-18, -1.0710893828544395e-17, -5.9663677628655996e-18, 1.467319621858213e-17, -1.3139841991364608e-18, -9.834033981413606e-20, 2.7882769816809185e-18, -1.2580369416736066e-17, 1.451924588292552e-18], ClusterConfig{2}((6, 1)) => [-7.301301721361778e-20, -2.3538240727047868e-18, -6.106347721355641e-18, -7.890153816008624e-18, -1.382391984231162e-17, 1.3276183830156446e-18, 4.138589641936138e-20, 2.1066134048476053e-18, -1.9507562513071035e-19, 2.53646500829299e-19], ClusterConfig{2}((7, 1)) => [1.6578495672545818e-19, 1.0733253144337793e-17, 4.675301785072292e-18, 2.1424133566475153e-17, -1.971119924730353e-17, -6.678625793097773e-19, 5.49644130506941e-20, -2.9119312110342187e-18, 3.0283060559571587e-17, -1.0033747889235879e-18], ClusterConfig{2}((8, 1)) => [-5.0294973776383213e-20, -4.988388979047295e-18, 1.1378328781963994e-18, -7.969996571445358e-18, 2.0967447779395013e-17, -3.0316486999317077e-19, -7.691236871492914e-20, 1.7652954347160814e-19, -1.7764207805256927e-17, 6.436873773523439e-19], ClusterConfig{2}((9, 1)) => [-1.1594363059908643e-20, -7.192348452788548e-18, -3.6651729673752156e-17, -1.3335460358275712e-17, 7.289903342616417e-18, 9.390013130036451e-19, 1.145320049454624e-18, 9.516706528932948e-18, -1.2111733937543661e-17, -3.380993649717746e-18], ClusterConfig{2}((10, 1)) => [-3.0137383318159056e-20, 3.4221564010932262e-18, 9.927770217395929e-18, 7.979569338463358e-18, 2.7785600125567488e-18, 1.390024311695196e-18, -1.0621711842349629e-19, -1.5554943273251584e-19, 6.5248265647731874e-18, 6.789449192457327e-19]…), FockConfig{2}(((3, 4), (3, 2))) => OrderedCollections.OrderedDict(ClusterConfig{2}((1, 1)) => [0.0004924005852262526, -0.009820145152309837, 0.0047170653391955, -0.02575194120697592, 0.008760204154132003, 0.026237120315195768, 0.015349140840693146, 0.027147002669917472, 0.02212707604805291, 0.0012298705871456727], ClusterConfig{2}((2, 1)) => [-0.00021895101204483336, 0.004847069965066568, -0.004832551105746932, 0.00024176284145395824, 0.00011450205067932308, -0.007614480223658401, -0.010915878052532624, 0.0011787530150543695, 0.000860021230479676, 5.027666583631653e-5], ClusterConfig{2}((3, 1)) => [0.0005033601822188302, -0.003419885085166961, 0.000646005825762861, -0.0015622440372462419, 0.0011878549303927575, 0.0037006098777554856, 0.00392882653780042, 0.004052435218447348, 0.0033351382945292184, 0.0001910183802755855], ClusterConfig{2}((4, 1)) => [-0.0001681514921813227, 0.0008139036604531676, -0.0005480477099134958, 0.0028580471792648034, 0.000698114296129936, -0.0007828908552897396, -0.002348688177121765, -0.012069573115201886, -0.009867257125051947, -0.0005438777687212153], ClusterConfig{2}((8, 1)) => [0.00013964390789813447, -0.0002794386891009463, -4.700251418523304e-6, -8.91836319938051e-5, 2.7384104700797234e-5, 0.0003947939720696375, -3.215955729492716e-6, -0.004343655882967278, -0.0035514978811361903, -0.00019052580673912056], ClusterConfig{2}((9, 1)) => [0.0001759961842187736, 0.0010670725974570611, 0.0001221248206964764, 0.000327046170496294, -0.0002108261283193045, -0.0015473668887239047, 4.031395349689088e-5, 0.002217648017674461, 0.0018231646265685875, 0.0001023219542625232], ClusterConfig{2}((10, 1)) => [-0.0004720367915589151, 0.00042543816104428293, -0.00042285644185316006, 0.00029977160828133204, 0.0002668243424955036, -0.0008038620496587927, -0.0005441825180647781, -0.0026336138047200652, -0.002153710196352422, -0.00011794596433219692], ClusterConfig{2}((1, 2)) => [-0.00023854301077294216, 0.0017873618902718633, 0.0028354615353126337, -0.0005788761186804813, -0.00025242299443057074, -0.0029214637384326484, 0.005794889264705056, 0.00115645387019046, 0.0009655283322679835, 5.105247790452113e-5], ClusterConfig{2}((3, 2)) => [1.0198101585114957e-5, 8.815945668066997e-5, -1.2541861173467095e-5, 0.0016766924113037587, -0.0015594107167340122, -0.0002971814843759407, 3.1125117404407937e-5, -7.810268626924874e-5, -5.547859313629018e-5, -2.3987954854842465e-6], ClusterConfig{2}((1, 3)) => [-0.00030692753313759004, 0.004200776959429718, 0.00365073047032059, 0.00961380293677287, 0.001309337081165664, -0.006662284119523355, 0.00664773148427493, -0.00382932593525298, -0.0029711950415521374, -0.00017184921368871845]…), FockConfig{2}(((4, 5), (6, 5))) => OrderedCollections.OrderedDict(ClusterConfig{2}((1, 1)) => [6.10764223616105e-19, 8.127576474256798e-18, -9.76153656739647e-18, 1.694352333860531e-17, -1.549841910199517e-17, -3.7094220540590036e-18, 5.100422412830411e-19, -7.570880510601616e-18, 2.5703445085473328e-17, -4.85949924144256e-18], ClusterConfig{2}((2, 1)) => [-5.862334382185875e-19, -6.21486977600246e-20, 3.896296214153455e-18, 5.974716844460851e-19, 5.103735966851804e-18, 1.4578936700153443e-18, -2.9478442055029323e-19, 8.530722762853394e-18, -2.3632745781632818e-18, 3.860592163584748e-18], ClusterConfig{2}((8, 1)) => [2.1222789686227505e-19, -2.1772762210093915e-17, 7.103219287412058e-18, -4.937798536632042e-17, 1.3639625129571135e-17, -9.01030492449965e-19, 1.0156994052057483e-19, -2.1980046635344262e-18, -5.903779919235719e-17, -1.8543248427245162e-18], ClusterConfig{2}((1, 2)) => [-4.081953161234e-19, -3.355571085184604e-19, -5.6880656754864414e-18, -2.684454261039775e-18, -1.1682208822932709e-17, 3.4689077508569592e-18, -3.335810593967101e-19, 4.9059639719268915e-18, 4.017225151432053e-18, 3.4295015934848646e-18], ClusterConfig{2}((3, 2)) => [1.0817762372294489e-19, -2.9275901740653163e-17, 1.1343776732053006e-17, -6.060822135226154e-17, 4.7166002560380846e-17, -4.0367952864749466e-19, 6.552410324370102e-20, -6.366980524663839e-19, -9.362637213454019e-17, -1.2882145059898725e-18], ClusterConfig{2}((4, 2)) => [4.9700858233051247e-20, -1.0365066491052199e-18, 3.50086190184495e-18, -2.3661040380388852e-18, 1.838035080250528e-18, -1.0166609260334282e-18, 7.003793844110247e-20, -2.8058567034190123e-19, -3.220952578305766e-18, -6.21469146733217e-19], ClusterConfig{2}((7, 2)) => [5.75355629551545e-20, -4.767134143693033e-17, 2.959075972764157e-17, -1.0744428301773574e-16, 3.849782280404734e-17, 1.743811715831704e-18, -3.75142130818483e-19, -1.978325098171729e-18, -1.334994130456696e-16, 7.161229649456046e-19], ClusterConfig{2}((8, 2)) => [-2.2572299781008594e-19, -3.1919878789391794e-17, 2.023829732707858e-17, -6.568652130787148e-17, 5.663944651763426e-17, 1.70991026908515e-19, -5.598451848291298e-21, 5.120579212883002e-18, -1.0642172610500392e-16, 8.469993619356776e-19], ClusterConfig{2}((15, 2)) => [2.0494041961712994e-19, -2.0313584623611443e-17, 4.013022135262229e-18, -4.688628280646908e-17, 7.459874362531049e-18, 5.021667314324301e-19, -1.8746218653195826e-19, -4.3314568061502444e-18, -5.3591750805817574e-17, -4.3406209550641e-19], ClusterConfig{2}((2, 2)) => [-5.51493511747854e-19, 8.597978625393144e-18, 1.4300187451766865e-17, 2.045073217869623e-17, 7.806820966006204e-18, 2.6891433380296662e-18, -2.076390930392833e-19, 8.246850260535124e-18, 2.382212772063044e-17, 3.51606559580633e-18]…), FockConfig{2}(((3, 2), (3, 4))) => OrderedCollections.OrderedDict(ClusterConfig{2}((1, 1)) => [-0.0004942031670475686, -0.009227806119980343, -0.005794170199792039, -0.025054572413605907, -0.010577675146073355, 0.02624300192528889, -0.015380997120012172, -0.027140578437398186, 0.022134414302184047, -0.0012284169922505016], ClusterConfig{2}((2, 1)) => [-0.00023810920357146756, -0.0021076894220804754, 0.0026227806710044216, 0.0005838118553634181, -0.00020748587202309182, 0.002934337316307065, 0.005811216268610796, 0.0011528760519070656, -0.0009634607975564552, 5.0834253488835955e-5], ClusterConfig{2}((3, 1)) => [0.00030476291551543894, 0.004567109347685843, -0.0031574222587531843, 0.009676029008663626, -0.0006724496026464369, -0.006650018114199455, -0.0066323618689850755, 0.0038091481841315074, -0.002956356523614051, 0.0001707665206447383], ClusterConfig{2}((4, 1)) => [0.0008343796745610223, 0.0011393204334559782, -0.0002200299115367331, 0.0009113074547669374, 0.0011285798702996566, -0.0017011956807515742, -0.0005707504098813544, 0.0044614151200245925, -0.0036356403117006994, 0.00020191992553949715], ClusterConfig{2}((7, 1)) => [-0.0002777235041812967, -5.025806030126736e-5, 0.0002188206209354242, 0.0005857626944184611, -0.00015400536914417318, -3.175680927819012e-5, 0.0003369458566144283, 0.003291181418357827, -0.00268895912436885, 0.0001474996187162009], ClusterConfig{2}((9, 1)) => [-0.00017272334787594163, -0.0005140424708256265, 0.0005125631237377045, -0.00041698245388869615, -0.00021168974360420833, 0.0011530321202660322, -6.378352598520759e-5, -0.004798069985712614, 0.003919106571524164, -0.0002141626445049441], ClusterConfig{2}((1, 2)) => [0.00021515772138027062, 0.004258911163223984, 0.005345564679440743, 0.00024563500686597216, -0.00010932109095134442, -0.007593314809263514, 0.01090830216884496, -0.001194248253427279, 0.0008734576186950072, -5.0969388500270995e-5], ClusterConfig{2}((3, 2)) => [5.0568487634466505e-5, -3.153215774736279e-5, -3.008070016617763e-5, -0.004155057808181877, 0.003763540528958206, -0.00013180990798506768, -8.492455286270647e-6, 5.658903394430256e-5, -5.004500392552495e-5, 2.9473005883859075e-6], ClusterConfig{2}((1, 3)) => [0.0005073658957419732, 0.0033752130373498057, 0.0010826812406048412, 0.001483630543980719, 0.001285586626192491, -0.0037819817797546183, 0.004030771511559398, 0.004085976486888837, -0.003365291534469054, 0.00019229983453359457], ClusterConfig{2}((2, 3)) => [-9.953618743307517e-6, 8.759616493760882e-5, 2.107084754733569e-5, 0.0015730747139297459, 0.0016729603575439693, -0.00029682511679014897, -3.20305444308558e-5, 7.724317827552679e-5, -5.503654302420531e-5, 2.3743067487496087e-6]…), FockConfig{2}(((2, 4), (4, 2))) => OrderedCollections.OrderedDict(ClusterConfig{2}((1, 1)) => [-3.153373759349966e-5, 0.00011000911931409689, 6.923207827854282e-6, 0.005039737046323635, 0.0001771283438418289, -7.4920599844684206e-6, -0.005192464127156108, -0.5571241103441129, -0.7057108274919571, -0.43349165396494377], ClusterConfig{2}((4, 5)) => [-6.620405116181539e-6, 2.349023123731195e-5, -1.3956917088544989e-5, 7.231813053361662e-6, -2.485565680241338e-6, 8.13885238542074e-6, -5.655427788785575e-5, -0.0009310575482125004, -0.0011623203840824769, -0.0006958712124753358], ClusterConfig{2}((5, 5)) => [1.340670972012892e-5, -1.855168738537412e-5, -1.1415106837627698e-6, -3.490018747998787e-5, -1.230056890323962e-6, 6.95495051760261e-8, 5.991475916876038e-5, 0.005740476334322236, 0.007250744024750301, 0.004431920457413674], ClusterConfig{2}((5, 4)) => [-6.557630204999763e-6, 2.1634134057575177e-5, 1.6569993007962418e-5, 7.068607319137949e-6, 3.1928590052613743e-6, -8.113718431472182e-6, -5.6373825599819626e-5, -0.0009275571545423653, -0.0011578077194285656, -0.0006930303055228853], ClusterConfig{2}((17, 4)) => [1.6310480310645327e-6, -2.8341438821219844e-6, -1.9461323747628046e-6, -9.517777087082117e-6, -3.523222549444542e-7, -8.663203009594619e-6, 2.2358958232574135e-5, 0.0009696307249041474, 0.0012278917008624218, 0.0007534697232669925], ClusterConfig{2}((15, 5)) => [-1.8381150570840211e-6, 9.371115281316494e-6, 4.550109100968607e-6, 2.068340526624248e-5, 1.3604862223513365e-7, -1.2576335083691046e-5, -1.1200576880156445e-5, -0.0022421014003889453, -0.002829813121446509, -0.0017281401535849616], ClusterConfig{2}((17, 5)) => [-2.001870460014834e-6, 3.7091580018501996e-6, -2.0010180919712305e-6, 5.920910087342684e-5, 6.500482709019562e-7, 2.234603147999895e-6, -7.128142496203079e-5, -0.006540414764544435, -0.008287988850556259, -0.005093732177231284], ClusterConfig{2}((26, 5)) => [1.5847366870864124e-7, 7.284080543447925e-7, 1.1256803183174464e-8, -5.771079969443268e-6, -1.8693962679948842e-6, -3.4764101116394233e-6, 6.645889309040114e-6, 0.0008306897347368872, 0.0010530834219379906, 0.0006475444298444669], ClusterConfig{2}((5, 15)) => [-1.8261136748205918e-6, 9.825150262746334e-6, -3.449298478459896e-6, 2.0757692301532742e-5, 1.3286185094054414e-6, 1.2585364374994174e-5, -1.1338801114767293e-5, -0.002258410592696934, -0.002850267831745402, -0.0017404693969636578], ClusterConfig{2}((15, 15)) => [2.7771943260152445e-7, -1.5875312786039936e-6, -9.265434487228127e-8, -1.0242267725119437e-5, -3.566452015091983e-7, 1.1000573482287171e-8, 9.289709860161172e-6, 0.0011703688470011788, 0.0014769759224134984, 0.0009016127962545486]…), FockConfig{2}(((4, 3), (2, 3))) => OrderedCollections.OrderedDict(ClusterConfig{2}((1, 1)) => [-0.0004924013431941321, -0.009820128794284315, 0.00471706609784897, -0.025751892791635485, 0.008760204635489887, -0.026237117260431632, -0.015349109253332598, -0.027140870956168527, 0.022134617835822486, -0.0012283702402260393], ClusterConfig{2}((2, 1)) => [0.00021895108123197947, 0.0048470651738398325, -0.0048325513444052205, 0.00024175260736377884, 0.00011450191097505911, 0.007614480156212416, 0.010915872432214742, -0.0011785193587452816, 0.0008603382651471449, -5.022043727780635e-5], ClusterConfig{2}((3, 1)) => [-0.0005033602096836053, -0.0034198830770047002, 0.0006460058971477274, -0.0015622446069857127, 0.0011878549029494523, -0.0037006099633806254, -0.003928823863112603, -0.004051520882942102, 0.003336262225711403, -0.0001908008080092176], ClusterConfig{2}((4, 1)) => [0.0001681514765960916, 0.0008139184409719269, -0.0005480469596797464, 0.0028580925222496272, 0.0006981157955962433, 0.0007828910514810704, 0.002348679516191565, 0.012066877001238855, -0.00987054664114681, 0.0005432288700252836], ClusterConfig{2}((5, 1)) => [3.324283635838001e-8, -0.000418374198369747, -0.0004687490867610685, 0.00022162567405647937, -0.00019635888227673474, 2.7158305227401266e-8, 1.685433749447284e-7, -0.00013420858262817913, -0.0016573652294627052, 0.002883803750957359], ClusterConfig{2}((8, 1)) => [-0.00013964407100474282, -0.00027944181467168684, -4.7003259385666655e-6, -8.91871409861577e-5, 2.7384043520697992e-5, -0.0003947945727245528, 3.218171033950847e-6, 0.004342684055113377, -0.0035527007510461543, 0.00019028541058075337], ClusterConfig{2}((9, 1)) => [-0.0001759960696145683, 0.0010670752253362074, 0.00012212488792581126, 0.00032705002880129556, -0.0002108260172792313, 0.001547367150634956, -4.032005323093339e-5, -0.0022171501932565655, 0.0018237812473126463, -0.00010219603013165738], ClusterConfig{2}((10, 1)) => [0.0004720367177109944, 0.00042543776868396427, -0.0004228564511993775, 0.0002997708981695381, 0.00026682437546466915, 0.0008038617867868368, 0.0005441781629148506, 0.002633020216569759, -0.00215443979983555, 0.00011780045447739451], ClusterConfig{2}((1, 2)) => [0.00023854308379178302, 0.0017873573631025496, 0.002835461338429537, -0.000578884379128463, -0.00025242309750957327, 0.002921463667036793, -0.0057948942240815355, -0.0011561957704831305, 0.0009658467054501456, -5.099317945560585e-5], ClusterConfig{2}((3, 2)) => [-1.0198083853810835e-5, 8.816041167384243e-5, -1.2541807992972917e-5, 0.00167669594638899, -0.0015594106017865004, 0.0002971814876859536, -3.1126119689467735e-5, 7.808715515275772e-5, -5.549517149430271e-5, 2.39498004664698e-6]…), FockConfig{2}(((5, 6), (5, 4))) => OrderedCollections.OrderedDict(ClusterConfig{2}((1, 1)) => [3.760159214566098e-18, 3.095977246912642e-17, -4.19328755789167e-19, 7.102322091663714e-17, -1.184353513152937e-17, -1.9520719447051816e-17, 2.029141151616324e-18, -5.4389582792442536e-17, 7.953719266642899e-17, -2.5736512100108984e-17], ClusterConfig{2}((2, 1)) => [1.754886375610474e-18, -2.6626201017389932e-17, 2.207999549590418e-17, -5.641884988995245e-17, 4.270305533189961e-17, -9.23508200078619e-18, 7.04376122026958e-19, -2.5717210883157247e-17, -8.205664590886946e-17, -1.2006528739715655e-17], ClusterConfig{2}((1, 2)) => [9.598409659144705e-19, -1.161989359905457e-17, -7.298709323256177e-17, -4.081916699554222e-17, -9.34612843860638e-17, -4.9293574102411375e-18, -3.799794671030095e-20, -1.6966863982560126e-17, 1.2534718023058778e-17, -4.295431125527526e-18], ClusterConfig{2}((2, 3)) => [7.08659458926565e-19, -1.676735952934674e-16, 3.5933231442466e-16, -3.0367394460505786e-16, 6.285472123001741e-16, -3.9750853907116145e-18, -5.300087885874461e-21, -8.462170515294726e-18, -6.489454049589743e-16, -3.520224934480795e-18], ClusterConfig{2}((2, 4)) => [8.87066760112922e-19, -1.5523366223314313e-17, 1.4805057096274757e-16, -9.115213117833334e-18, 1.9559233295630645e-16, -4.353409209548049e-18, 7.600198047293433e-19, -1.0235051085167344e-17, -1.2023981179951397e-16, -7.280813766846647e-18], ClusterConfig{2}((2, 7)) => [-2.0602134218569536e-18, 1.452626918134531e-17, 8.160542663899973e-17, 5.1085980235552693e-17, 1.1516742983767444e-16, 1.0640157169241891e-17, -6.896573866461675e-19, 3.093681257838217e-17, -1.2296766328893613e-17, 1.348560108209252e-17], ClusterConfig{2}((1, 8)) => [-8.358047866795001e-19, -5.217224394205964e-17, -9.664011400678464e-17, -1.367067247865782e-16, -9.849104949643543e-17, 4.3468579147074445e-18, -1.0126202318058922e-18, 9.795326521908756e-18, -8.09327575960797e-17, 7.313779442241702e-18], ClusterConfig{2}((2, 8)) => [-8.647837651532787e-19, -3.566557858212664e-17, 2.7951899967494536e-17, -1.4193592725143011e-16, -2.720268145092538e-16, 3.613878602545855e-18, -1.1926629317119792e-18, 1.1960778769958188e-17, -2.447506727432004e-17, 5.584984591275799e-18], ClusterConfig{2}((2, 15)) => [-1.6929431619516837e-19, 5.105131572018338e-17, 2.3719360509337057e-16, 1.644867278438474e-16, 3.089079461914835e-16, 7.778553070493513e-19, 5.841529315760424e-19, 4.237392949528556e-18, -7.167169221526237e-18, 2.1140541980279634e-21]), FockConfig{2}(((4, 2), (2, 4))) => OrderedCollections.OrderedDict(ClusterConfig{2}((1, 1)) => [-3.153370181193971e-5, -0.00011000966433979094, -6.923237153323057e-6, -0.005039739022444028, -0.0001771283614298949, -7.492521182498161e-6, -0.0051924658022609056, -0.5569308461424648, 0.705893031791961, -0.4334433371478471], ClusterConfig{2}((5, 5)) => [1.3406732628033183e-5, 1.855733626825617e-5, 1.1416773129303286e-6, 3.49126606394058e-5, 1.2304393573168583e-6, 7.023846963559783e-8, 5.9921002438468336e-5, 0.005738479652633487, -0.007252608185048374, 0.004431421487982348], ClusterConfig{2}((5, 4)) => [-6.5576129492478435e-6, -2.16344379920072e-5, -1.6569990840578903e-5, -7.069741795597307e-6, -3.192885363002773e-6, -8.113810374179895e-6, -5.637663692251314e-5, -0.0009272398091314789, 0.001158107592542712, -0.0006929512502396212], ClusterConfig{2}((4, 5)) => [-6.62038649446145e-6, -2.3490587090766922e-5, 1.3956917413730951e-5, -7.233059237467166e-6, 2.4855360722155933e-6, 8.138762906373353e-6, -5.655714911227954e-5, -0.0009307389886600647, 0.0011626213133082478, -0.000695791838066936], ClusterConfig{2}((17, 4)) => [1.6310177465930166e-6, 2.8357213565903606e-6, 1.946181652611946e-6, 9.521345015700778e-6, 3.5243020237088733e-7, -8.663110583372662e-6, 2.2359139956759273e-5, 0.0009692912320645346, -0.00122820537785351, 0.0007533838167704011], ClusterConfig{2}((15, 5)) => [-1.8381131812610366e-6, -9.372124913281829e-6, -4.550153812217245e-6, -2.0686347042441213e-5, -1.3613832890483802e-7, -1.2576641580319175e-5, -1.1204469447157832e-5, -0.002241317863273949, 0.002830541232611743, -0.001727938401827993], ClusterConfig{2}((17, 5)) => [-2.001810465612999e-6, -3.7159106277429508e-6, 2.000800870395178e-6, -5.9225255453217806e-5, -6.505306954766236e-7, 2.233699260881691e-6, -7.128921480031638e-5, -0.006538117756707313, 0.00829011075722252, -0.0050931410937869875], ClusterConfig{2}((26, 5)) => [1.5847151988422314e-7, -7.273680797780986e-7, -1.1228392485016799e-8, 5.773516507053749e-6, 1.8694669139874297e-6, -3.4762801051560067e-6, 6.647356346539429e-6, 0.0008303964463920912, -0.0010533525677296563, 0.000647467442466718], ClusterConfig{2}((5, 15)) => [-1.826097067098102e-6, -9.826176657688885e-6, 3.4492531473052094e-6, -2.0760680294723685e-5, -1.3287089570883933e-6, 1.2585059612056164e-5, -1.1342215200300638e-5, -0.002257621355562981, 0.0028510012158746967, -0.001740266454737408], ClusterConfig{2}((15, 15)) => [2.777157524742604e-7, 1.588075639462943e-6, 9.266986229999833e-8, 1.0243579218185966e-5, 3.566834051234569e-7, 1.1213784468895507e-8, 9.291447082874812e-6, 0.0011699572735405944, -0.0014773563689208396, 0.0009015044808790469]…)…))) diff --git a/src/bst_helpers.jl b/src/bst_helpers.jl index 8472b42..d60c45e 100644 --- a/src/bst_helpers.jl +++ b/src/bst_helpers.jl @@ -1,41 +1,219 @@ - - """ - function bst_single_excitonic_basis(clusters, fspace::FockConfig{N}; R=1, Nk=2, T=Float64) where {N} + function add_double_excitons!(ts::BSTstate{T,N,R}, + fock::FockConfig{N}) where {T,N,R} + +Modify the current state by adding the "biexitonic" basis for the specified `FockConfig`. +This basically, starts from a reference state where only the p-spaces are included, +and then adds the excited states. E.g., + |PPPP> += |QQPP> + |PQQP> + |PPQQ> + |QPPQ> """ -function bst_single_excitonic_basis(fspace::FockConfig{N}, ci_vector::BSTstate{T,N,A}; R=1,number_of_single_excitations=4) where {N, T, A} - max_index = length(fspace.config) - dims = ones(Int, max_index) - configs = [] - for i in 2:number_of_single_excitations - for indices in combinations(1:max_index, 1) - config = [in(k, indices) ? (i:i) : (1:1) for k in 1:max_index] - push!(configs, tuple(config...)) + +function add_double_excitons!(ts::BSTstate{T,N,R}, fock::FockConfig{N},num_states::Integer) where {T,N,R} + ref_config = [ts.p_spaces[ci.idx][fock[ci.idx]] for ci in ts.clusters] + num_clusters = length(ts.clusters) + valid_pairs = [(i, j) for i in 1:num_clusters for j in i+1:num_clusters] + + for ci in ts.clusters + + conf_i = deepcopy(ref_config) + # Check if there is a q space for this fock sector + fock[ci.idx] in keys(ts.q_spaces[ci.idx].data) || continue + + conf_i[ci.idx] = ts.q_spaces[ci.idx][fock[ci.idx]] + # Loop over clusters to set factors for double excitations + for cj in ts.clusters + conf_j = deepcopy(conf_i) + # println(ci.idx, cj.idx) + # Skip if the pair (ci.idx, cj.idx) is not in the list of valid pairs + (ci.idx, cj.idx) in valid_pairs || continue + + # Check if there is a q space for this fock sector + fock[cj.idx] in keys(ts.q_spaces[cj.idx].data) || continue + conf_j[cj.idx] = ts.q_spaces[cj.idx][fock[cj.idx]] + tconfig_j = TuckerConfig(conf_j) + core = tuple([zeros(length.(tconfig_j)...) for r in 1:R]...) + core,factors=tucker_initialize(core; num_roots=num_states) + ts.data[fock][tconfig_j] = FermiCG.Tucker(FermiCG.Tucker(core, factors); R,T) end end - for config in configs - ci_vector[fspace][FermiCG.TuckerConfig(config)] = - FermiCG.Tucker(tuple([zeros(Float64, dims...) for _ in 1:R]...)) - end - return ci_vector + return end + """ - function bst_biexcitonic_basis(clusters, fspace::FockConfig{N}; R=1, Nk=2, T=Float64) where {N} + function add_single_excitons!(ts::BSTstate{T,N,R}, + fock::FockConfig{N}, + cluster_bases::Vector{ClusterBasis}) where {T,N,R} + +Modify the current state by adding the "single excitonic" basis for the specified `FockConfig`. +This basically, starts from a reference state where only the p-spaces are included, +and then adds the excited states. E.g., + |PPPP> += |QPPP> + |PQPP> + |PPQP> + |PPPQ> """ -function bst_biexcitonic_basis(fspace::FockConfig{N},ci_vector::BSTstate{T,N,A}; R=1) where {N, T, A} - max_index = length(fspace.config) - configs = [] - for indices in combinations(1:max_index, 2) - config = [in(k, indices) ? (2:2) : (1:1) for k in 1:max_index] - push!(configs, tuple(config...)) - end - dims = ones(Int, max_index) - for config in configs - ci_vector[fspace][FermiCG.TuckerConfig(config)] = - FermiCG.Tucker(tuple([zeros(Float64, dims...) for _ in 1:R]...)) +function add_single_excitons!(ts::BSTstate{T,N,R}, + fock::FockConfig{N},num_states::Integer) where {T,N,R} + #={{{=# + #length(size(v)) == 1 || error(" Only takes vectors", size(v)) + + ref_config = [ts.p_spaces[ci.idx][fock[ci.idx]] for ci in ts.clusters] + + + # println(ref_config) + # println(TuckerConfig(ref_config)) + for ci in ts.clusters + conf_i = deepcopy(ref_config) + + # Check to make sure there is a q space for this fock sector (e.g., (0,0) fock sector only has a P space + # since it is 1 dimensional) + fock[ci.idx] in keys(ts.q_spaces[ci.idx].data) || continue + + conf_i[ci.idx] = ts.q_spaces[ci.idx][fock[ci.idx]] + tconfig_i = TuckerConfig(conf_i) + + #factors = tuple([cluster_bases[j.idx][fock[j.idx]][:,tconfig_i[j.idx]] for j in ts.clusters]...) + core = tuple([zeros(length.(tconfig_i)...) for r in 1:R]...) + # factors = tuple([Matrix{T}(I, length(tconfig_i[j.idx]), length(tconfig_i[j.idx])) for j in ts.clusters]...) + core,factors=tucker_initialize(core; num_roots=num_states) + ts.data[fock][tconfig_i] = FermiCG.Tucker(FermiCG.Tucker(core, factors); R,T) + # display(ts.data[fock][tconfig_i]) end + return +end +#=}}}=# +""" + add_1electron_transfers!(v::BSTstate{T,N,R}, fspace0::FockConfig{N}, nroots) + +Add `nroots` number of 1-electron transfers to the system represented by `v`. + +# Arguments +- `v::BSTstate{T,N,R}`: The state of the system. +- `fspace0::FockConfig{N}`: The Fock space configuration. +- `nroots`: 1-electron transfers to be added for number of roots. +# Returns +- `v` is modified in place. + +""" + +function add_1electron_transfers!(v::BSTstate{T,N,R},fspace0::FockConfig{N},nroots) where {T,N,R} + # Loop over all fock sectors + for (fspace, tconfigs) in [v.data...] + # Alpha transfer + for ci in 1:N + for cj in 1:N + ci != cj || continue + + fconfig_ij = replace(fspace0, [ci, cj], [(fspace0[ci][1] + 1, fspace0[ci][2]), + (fspace0[ci][1] - 1, fspace0[ci][2])]) - return ci_vector + tconf = Vector{UnitRange{Int16}}() + for (ck, fk) in enumerate(fconfig_ij.config) + if haskey(v.p_spaces[ck], fk) + push!(tconf, v.p_spaces[ck][fk]) + else + push!(tconf, v.q_spaces[ck][fk]) + end + end + tconf = TuckerConfig(tconf) + + add_fockconfig!(v, fconfig_ij) + core = tuple([zeros(length.(tconf)...) for _ in 1:R]...) + core, factors = tucker_initialize(core; num_roots=nroots) + v.data[fconfig_ij][tconf] = FermiCG.Tucker(FermiCG.Tucker(core, factors); R, T) + end + end + + # Beta transfer + for ci in 1:N + for cj in 1:N + ci != cj || continue + + fconfig_ij = replace(fspace0, [ci, cj], [(fspace0[ci][1], fspace0[ci][2] + 1), + (fspace0[ci][1], fspace0[ci][2] - 1)]) + + tconf = Vector{UnitRange{Int16}}() + for (ck, fk) in enumerate(fconfig_ij.config) + if haskey(v.p_spaces[ck], fk) + push!(tconf, v.p_spaces[ck][fk]) + else + push!(tconf, v.q_spaces[ck][fk]) + end + end + tconf = TuckerConfig(tconf) + + add_fockconfig!(v, fconfig_ij) + + core = tuple([zeros(length.(tconf)...) for _ in 1:R]...) + core, factors = tucker_initialize(core; num_roots=nroots) + v.data[fconfig_ij][tconf] = FermiCG.Tucker(FermiCG.Tucker(core, factors); R, T) + end + end + end end +""" + add_spin_flip_states!(v::BSTstate{T,N,R}, fspace0::FockConfig{N}, nroots) + +Add spin flip states for nroots to the system represented by `v`. + +# Arguments +- `v::BSTstate{T,N,R}`: The state of the system. +- `fspace0::FockConfig{N}`: The Fock space configuration. +- `nroots`: spin flip states to be added for number of roots. +# Returns +- `v` is modified in place. + +""" +function add_spin_flip_states!(v::BSTstate{T,N,R},fspace0::FockConfig{N},nroots) where {T,N,R} + # Loop over all fock sectors + for (fspace, tconfigs) in [v.data...] +#ba + for ci in 1:N + for cj in 1:N + ci != cj || continue + + fconfig_ij = replace(fspace0, [ci, cj], [(fspace0[ci][1] + 1, fspace0[ci][2]-1), + (fspace0[ci][1] - 1, fspace0[ci][2]+1)]) + + tconf = Vector{UnitRange{Int16}}() + for (ck, fk) in enumerate(fconfig_ij.config) + if haskey(v.p_spaces[ck], fk) + push!(tconf, v.p_spaces[ck][fk]) + else + push!(tconf, v.q_spaces[ck][fk]) + end + end + tconf = TuckerConfig(tconf) + + add_fockconfig!(v, fconfig_ij) + core = tuple([zeros(length.(tconf)...) for _ in 1:R]...) + core, factors = tucker_initialize(core; num_roots=nroots) + v.data[fconfig_ij][tconf] = FermiCG.Tucker(FermiCG.Tucker(core, factors); R, T) + end + end +#ab + for ci in 1:N + for cj in 1:N + ci != cj || continue + + fconfig_ij = replace(fspace0, [ci, cj], [(fspace0[ci][1]-1, fspace0[ci][2] + 1), + (fspace0[ci][1]+1, fspace0[ci][2] - 1)]) + + tconf = Vector{UnitRange{Int16}}() + for (ck, fk) in enumerate(fconfig_ij.config) + if haskey(v.p_spaces[ck], fk) + push!(tconf, v.p_spaces[ck][fk]) + else + push!(tconf, v.q_spaces[ck][fk]) + end + end + tconf = TuckerConfig(tconf) + + add_fockconfig!(v, fconfig_ij) + + core = tuple([zeros(length.(tconf)...) for _ in 1:R]...) + core, factors = tucker_initialize(core; num_roots=nroots) + v.data[fconfig_ij][tconf] = FermiCG.Tucker(FermiCG.Tucker(core, factors); R, T) + end + end + end +end \ No newline at end of file diff --git a/src/build_local_quantities.jl b/src/build_local_quantities.jl index 9326319..9db40d7 100644 --- a/src/build_local_quantities.jl +++ b/src/build_local_quantities.jl @@ -973,7 +973,7 @@ function compute_cluster_eigenbasis_spin( ints::InCoreInts{T}, else # # Do sparse build - basis_i[sec] = solve(ints_i, ansatz, SolverSettings(nroots=nr)) + basis_i[sec] = solve(ints_i, ansatz, SolverSettings(nroots=nr,package="arpack")) end # @@ -1215,7 +1215,7 @@ function compute_cluster_est_basis(ints::InCoreInts{T}, clusters::Vector{MOClust delta_e_i = () if all( (delta_elec,init_fspace) .!= nothing) - delta_e_i = (init_fspace[ci.idx][1], init_fspace[ci.idx][2], delta_elec) + delta_e_i = (init_fspace[ci.idx][1], init_fspace[ci.idx][2], delta_elec[ci.idx]) end diff --git a/src/dense_outer.jl b/src/dense_outer.jl index 0179960..e872dfb 100644 --- a/src/dense_outer.jl +++ b/src/dense_outer.jl @@ -3,7 +3,7 @@ using BlockDavidson """ function add_single_excitons(v::BSstate{T,N,R}) where {T,N,R} -Add a Q space to all currently defined `TuckerConfigs`. +Add a Q space corresponding to single excitations to all currently defined `TuckerConfigs`. Return new `BSstate` """ function add_single_excitons!(v::BSstate{T,N,R}) where {T,N,R} @@ -12,8 +12,10 @@ function add_single_excitons!(v::BSstate{T,N,R}) where {T,N,R} for (fspace,tconfigs) in v.data for (tconfig,coeffs) in [tconfigs...] for ci in 1:N + # display(v.data) config_i = replace(tconfig, [ci], [v.q_spaces[ci][fspace[ci]]]) v[fspace][config_i] = zeros(T,dim(config_i),R) + # display(v.data) end end @@ -21,6 +23,28 @@ function add_single_excitons!(v::BSstate{T,N,R}) where {T,N,R} return end #=}}}=# + +""" + function add_double_excitons(v::BSstate{T,N,R}) where {T,N,R} +Add a Q space corresponding to double excitations to all currently defined `TuckerConfigs`. +Return new `BSstate` +""" +function add_double_excitons!(v::BSstate{T,N,R}) where {T,N,R} + unfold!(v) + for (fspace,tconfigs) in v.data + for (tconfig,coeffs) in [tconfigs...] + for ci in 1:N + for cj in 1:N + ci != cj || continue + # display(v.data) + config_ij = replace(tconfig, [ci,cj], [v.q_spaces[ci][fspace[ci]], v.q_spaces[cj][fspace[cj]]]) + v[fspace][config_ij] = zeros(T, dim(config_ij), R) + # display(v.data) + end + end + end + end +end """ function add_1electron_transfers(v::BSstate{T,N,R}) where {T,N,R} @@ -83,7 +107,78 @@ function add_1electron_transfers!(v::BSstate{T,N,R}) where {T,N,R} return end #=}}}=# - + + """ + add_spin_flip_states(v::BSstate{T,N,R},init_fspace) where {T,N,R} + + """ +function add_spin_flip_states!(v::BSstate{T,N,R},init_fspace) where {T,N,R} + #={{{=# + unfold!(v) + #ba + for ci in 1:N + for cj in 1:N + ci != cj || continue + fspace_0 = FermiCG.FockConfig(init_fspace) + # println(ci,cj) + fconfig_ij = replace(fspace_0, [ci,cj], [(fspace_0[ci][1]+1, fspace_0[ci][2]-1), + (fspace_0[ci][1]-1, fspace_0[ci][2]+1)]) + + # println(fconfig_ij) + tconf = Vector{UnitRange{Int16}}() + for (ck,fk) in enumerate(fconfig_ij.config) + if (fconfig_ij.config[ci][1]+fconfig_ij.config[ci][2])==(fspace_0[ci][1]+fspace_0[ci][2]) + if haskey(v.p_spaces[ck], fk) + push!(tconf,v.p_spaces[ck][fk]) + else + push!(tconf,v.q_spaces[ck][fk]) + end + end + end + # println(tconf) + tconf = TuckerConfig(tconf) + if fconfig_ij.config[ci][1]+fconfig_ij.config[ci][2]==(fspace_0[ci][1]+fspace_0[ci][2]) + add_fockconfig!(v, fconfig_ij) + # display(v.data) + v[fconfig_ij][tconf] = zeros(T,dim(tconf),R) + # display(v.data) + end + end + end + + #ab + for ci in 1:N + for cj in 1:N + ci != cj || continue + fspace_0 = FermiCG.FockConfig(init_fspace) + fconfig_ij = replace(fspace_0, [ci,cj], [(fspace_0[ci][1]-1, fspace_0[ci][2]+1), + (fspace_0[ci][1]+1, fspace_0[ci][2]-1)]) + + # println(fconfig_ij) + tconf = Vector{UnitRange{Int16}}() + for (ck,fk) in enumerate(fconfig_ij.config) + if (fconfig_ij.config[ci][1]+fconfig_ij.config[ci][2])==(fspace_0[ci][1]+fspace_0[ci][2]) + if haskey(v.p_spaces[ck], fk) + push!(tconf,v.p_spaces[ck][fk]) + else + push!(tconf,v.q_spaces[ck][fk]) + end + end + end + tconf = TuckerConfig(tconf) + + if fconfig_ij.config[ci][1]+fconfig_ij.config[ci][2]==(fspace_0[ci][1]+fspace_0[ci][2]) + add_fockconfig!(v, fconfig_ij) + # display(v.data) + v[fconfig_ij][tconf] = zeros(T,dim(tconf),R) + # display(v.data) + end + end + end + return + end + #=}}}=# + diff --git a/src/hosvd.jl b/src/hosvd.jl index 4f830a3..ed03fed 100644 --- a/src/hosvd.jl +++ b/src/hosvd.jl @@ -542,8 +542,68 @@ function tucker_decompose(Av::NTuple{R,Array{T,N}}; thresh=1e-7, max_number=noth return transform_basis(Av,NTuple{N,Matrix{T}}(factors)), factors end #=}}}=# +""" + function tucker_decompose(A::Array{T,N}; num_roots=nothing, max_number=nothing, verbose=1, type="magnitude") where {T,N} + +Tucker Decomposition of dense tensor: + A ~ X *(1) U1 *(2) U2 .... +where cluster states are discarded based on the corresponding SVD +#Arguments +- `A`: matrix to decompose +- `num_roots`: number of roots to keep +- `max_number`: limit number of tucker factors to this value +""" +function tucker_initialize(Av::NTuple{R,Array{T,N}}; num_roots=nothing, max_number=nothing, verbose=1) where {T,N,R} + length(Av) > 0 || error(DimensionMismatch) + dims = size(Av[1]) + + factors = [zeros(T,size(Av[1],i),0) for i in 1:length(dims)] + for r in 1:R + all(dims .== size(Av[r])) || error(DimensionMismatch) + end + verbose <= 0 || println(" Tucker Initialize:", size(Av[1])) + + tmp = similar(Av[1]) + + for i in 1:N + idx = collect(1:N) + idx[i] = -1 + perm = sortperm(idx) + + tmp = reshape(tmp, size(Av[1])[perm]...) + permutedims!(tmp, Av[1], perm) + + tmp2 = reshape(tmp, size(Av[1],i), length(Av[1])÷size(Av[1],i)) + G = tmp2*tmp2' + for r in 2:R + permutedims!(tmp, Av[r],perm) + @turbo tmp2 .= reshape(tmp, size(Av[r],i), length(Av[r])÷size(Av[r],i)) + @turbo G .+= tmp2*tmp2' + end + F = eigen(G) + F.values .= abs.(F.values) + perm2 = sortperm(real(F.values), rev=true) + Σ = sqrt.(F.values[perm2]) + U = F.vectors[:,perm2] + nkeep = 0 + if verbose > 0 + @printf(" index dimension: %6i\n", dims[i]) + end + nkeep = 0 + if num_roots != nothing + nkeep = min(num_roots, length(Σ)) + end + if max_number != nothing + nkeep = min(nkeep, max_number) + end + if nkeep > 0 + factors[i] = U[:,1:nkeep] + end + end + return transform_basis(Av,NTuple{N,Matrix{T}}(factors)), factors +end """ tucker_recompose(core, factors) diff --git a/src/type_BSTstate.jl b/src/type_BSTstate.jl index 9139b99..e6d5682 100644 --- a/src/type_BSTstate.jl +++ b/src/type_BSTstate.jl @@ -565,46 +565,6 @@ end #=}}}=# -""" - function add_single_excitons!(ts::BSTstate{T,N,R}, - fock::FockConfig{N}, - cluster_bases::Vector{ClusterBasis}) where {T,N,R} - -Modify the current state by adding the "single excitonic" basis for the specified `FockConfig`. -This basically, starts from a reference state where only the p-spaces are included, -and then adds the excited states. E.g., - |PPPP> += |QPPP> + |PQPP> + |PPQP> + |PPPQ> -""" -function add_single_excitons!(ts::BSTstate{T,N,R}, - fock::FockConfig{N}, - cluster_bases::Vector{ClusterBasis{A,T}}) where {T,N,R,A} - #={{{=# - #length(size(v)) == 1 || error(" Only takes vectors", size(v)) - - ref_config = [ts.p_spaces[ci.idx][fock[ci.idx]] for ci in ts.clusters] - - - println(ref_config) - println(TuckerConfig(ref_config)) - for ci in ts.clusters - conf_i = deepcopy(ref_config) - - # Check to make sure there is a q space for this fock sector (e.g., (0,0) fock sector only has a P space - # since it is 1 dimensional) - fock[ci.idx] in keys(ts.q_spaces[ci.idx].data) || continue - - conf_i[ci.idx] = ts.q_spaces[ci.idx][fock[ci.idx]] - tconfig_i = TuckerConfig(conf_i) - - #factors = tuple([cluster_bases[j.idx][fock[j.idx]][:,tconfig_i[j.idx]] for j in ts.clusters]...) - core = tuple([zeros(length.(tconfig_i)...) for r in 1:R]...) - factors = tuple([Matrix{T}(I, length(tconfig_i[j.idx]), length(tconfig_i[j.idx])) for j in ts.clusters]...) - ts.data[fock][tconfig_i] = Tucker(core, factors) - end - return -end -#=}}}=# - """ """ function randomize!(s::BSTstate{T,N,R}; seed=nothing) where {T,N,R} diff --git a/src/type_BSstate.jl b/src/type_BSstate.jl index 8a81d19..624567a 100644 --- a/src/type_BSstate.jl +++ b/src/type_BSstate.jl @@ -66,7 +66,6 @@ function BSstate(clusters::Vector{MOCluster}, tss[fconfig[ci.idx]] = 1:1 push!(p_spaces, tss) end - # define q spaces for tssp in p_spaces tss = get_ortho_compliment(tssp, cluster_bases[tssp.cluster.idx]) @@ -76,9 +75,9 @@ function BSstate(clusters::Vector{MOCluster}, data = OrderedDict{FockConfig{N},OrderedDict{TuckerConfig{N},Array{T,2}} }() state = BSstate{T,N,R}(clusters, data, p_spaces, q_spaces) add_fockconfig!(state, fconfig) - + tconfig = TuckerConfig([p_spaces[ci.idx].data[fconfig[ci.idx]] for ci in clusters]) - + state[fconfig][tconfig] = zeros(T,dim(tconfig),R) return state end @@ -139,7 +138,41 @@ function BSstate(v::BSstate{TT,NN,RR}; T=TT, R=RR) where {TT,NN,RR} end return out end +""" + BSstate(clusters::Vector{MOCluster}, + p_spaces::Vector{ClusterSubspace}, + cluster_bases::Vector{ClusterBasis}; R=1) where {T,A} +Constructor needing only prespecified p-spaces. +The Q space is defined as the orthogonal complement of p-space within the available basis, +specified by `cluster_bases`. +# Arguments +- `clusters`: vector of clusters types +- `p_spaces`: list of pspaces for each cluster +- `cluster_basis`: list of ClusterBasis types - needed to know the dimensions of the q-spaces +- `R`: number of roots +# Returns +- `BSstate` +""" +function BSstate(clusters::Vector{MOCluster}, + p_spaces::Vector{FermiCG.ClusterSubspace}, + cluster_bases::Vector{ClusterBasis{A,T}}; R=1) where {T,A} + #={{{=# + N = length(clusters) + # start by building the P and Q spaces needed + q_spaces = Vector{ClusterSubspace}() + + # define q spaces + for tssp in p_spaces + tss = get_ortho_compliment(tssp, cluster_bases[tssp.cluster.idx]) + push!(q_spaces, tss) + end + + data = OrderedDict{FockConfig{N},OrderedDict{TuckerConfig{N},Array{T,2}} }() + state = BSstate{T,N,R}(clusters, data, p_spaces, q_spaces) + return state +#=}}}=# +end """ BSstate(clusters; T=Float64, R=1) @@ -687,8 +720,26 @@ function expand_each_fock_space!(s::BSstate, bases::Vector{ClusterBasis}; nroots end # }}} +function fill_p_space!(s::BSstate{T,N,R}, na, nb) where {T,N,R} - + sectors = [] + for ci in s.clusters + sectors_i = [] + for (fock, range) in s.p_spaces[ci.idx].data + push!(sectors_i, fock) + end + push!(sectors, sectors_i) + end + for fconfig in Iterators.product(sectors...) + fi = FockConfig([fconfig...]) + if n_elec_a(fi) == na && n_elec_b(fi) == nb + add_fockconfig!(s, fi) + + tconfig = TuckerConfig([s.p_spaces[ci.idx].data[fi[ci.idx]] for ci in s.clusters]) + s[fi][tconfig] = zeros(T,dim(tconfig),R) + end + end +end """ function orthonormalize!(s::BSstate{T,N,R}) where {T,N,R}