added test script

examples/tetracene_dimer/del.jl

@@ -0,0 +1,30 @@
+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);
+#

examples/tetracene_dimer/del2.jl

@@ -0,0 +1,54 @@
+
+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);
+

examples/tetracene_dimer/spt.jl

@@ -11,7 +11,6 @@ M = 100
 #@load "cmf_op_TD_with_ops.jld2"
 display(clusters)
 display(init_fspace)
-ints = deepcopy(ints_cmf)
 ref_fspace = FockConfig(init_fspace)
 ecore = ints.h0
 
@@ -58,8 +57,15 @@ 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
-FermiCG.compute_pt2_energy(v, cluster_ops, clustered_ham, thresh_foi=1e-5)
-bst_energy, v = FermiCG.block_sparse_tucker(v, cluster_ops, clustered_ham,max_iter    =2000, thresh_var=1e-2, thresh_foi=1e-4,thresh_pt=1e-3,thresh_spin=1e-3,do_pt=false);
-@save "data_bst_1e2.jld2" clusters init_fspace ints cluster_bases v bst_energy
+
+
+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);
+

src/tucker_form_sigma_block_expand.jl

@@ -61,8 +61,8 @@ function form_sigma_block_expand(term::ClusteredTerm1B,
             # this means that all the overlaps and the operator is a scalar
             bra_cores[r] .= coeffs_ket.core[r] .* s
         else
-            bra_cores[r] .= @ncon(tensors, indices)
-            bra_cores[r] .= bra_cores[r] .* s
+            bra_cores[r] .= @ncon(tensors, indices) .* s
+            #bra_cores[r] .= bra_cores[r] .* s
         end
         deleteat!(tensors,length(tensors))
     end

src/tucker_outer.jl

@@ -887,7 +887,7 @@ function _build_compressed_1st_order_state_job(fock_σ, jobs, σ::BSTstate{T,N,R
                         fock_ψ, tconfig_ψ, tuck_ψ,
                         max_number=max_number,
                         prescreen=thresh)
-
+                    
                     length(tuck_σ) > 0 || continue
                     # norm(tuck_σ) > thresh || continue