spt working for both tetracene dimer and tetramer

arnab82 · Mar 25, 2024 · fae9406 · fae9406
1 parent 6a6516e
commit fae9406
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Showing 2 changed files with 280 additions and 401 deletions.
diff --git a/examples/tetracene_dimer/spt_direct.jl b/examples/tetracene_dimer/spt_direct.jl
@@ -32,8 +32,8 @@ ci_vector = BSTstate(clusters,FermiCG.FockConfig(init_fspace), cluster_bases, R=
 
 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),4)
-FermiCG.add_double_excitons!(ci_vector,FermiCG.FockConfig(init_fspace),1)
+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)
@@ -51,13 +51,13 @@ FermiCG.add_spin_flip_states!(ci_vector, fspace_0,1)
 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(v2, cluster_ops, clustered_ham);
+# 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,