Merge pull request #198 from arnab82/main

SPT initialization problem solved

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);