Merge pull request #8 from arnab82/bst-tucker

pt2 correction

examples/pt2_test/h8.jl

@@ -0,0 +1,65 @@
+using QCBase
+using RDM
+using FermiCG
+using Printf
+using Test
+using JLD2
+
+
+@load "_testdata_cmf_h8.jld2"
+ref_fock = FockConfig(init_fspace)
+# Do TPS
+M=20
+cluster_bases = FermiCG.compute_cluster_eigenbasis_spin(ints, clusters, d1, [3,3], ref_fock, max_roots=M, verbose=1);
+#cluster_bases = FermiCG.compute_cluster_eigenbasis(ints, clusters, verbose=0, max_roots=M, init_fspace=init_fspace, rdm1a=d1.a, rdm1b=d1.b, T=Float64)
+
+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=1
+
+# TPSCI
+#
+ci_vector = FermiCG.TPSCIstate(clusters, ref_fock, R=nroots)
+
+ci_vector = FermiCG.add_spin_focksectors(ci_vector)
+
+display(ci_vector)
+etpsci, vtpsci = FermiCG.tps_ci_direct(ci_vector, cluster_ops, clustered_ham);
+
+ept1 = FermiCG.compute_pt2_energy(vtpsci, cluster_ops, clustered_ham, thresh_foi=1e-12)
+
+
+
+# BST
+#
+
+# start by defining P/Q spaces
+p_spaces = Vector{ClusterSubspace}()
+
+for ci in clusters
+    ssi = ClusterSubspace(clusters[ci.idx])
+
+    num_states_in_p_space = 1
+    # our clusters are near triangles, with degenerate gs, so keep two states
+    add_subspace!(ssi, ref_fock[ci.idx], 1:num_states_in_p_space)
+    add_subspace!(ssi, (ref_fock[ci.idx][2], ref_fock[ci.idx][1]), 1:num_states_in_p_space) # add flipped spin
+    push!(p_spaces, ssi)
+end
+
+ci_vector = BSTstate(clusters, p_spaces, cluster_bases, R=1) 
+
+na = 4
+nb = 4
+FermiCG.fill_p_space!(ci_vector, na, nb)
+FermiCG.eye!(ci_vector)
+ebst, vbst = FermiCG.ci_solve(ci_vector, cluster_ops, clustered_ham)
+
+ept2 = FermiCG.compute_pt2_energy(vbst, cluster_ops, clustered_ham, thresh_foi=1e-64)
+
+println(" PT2 - tpsci")
+display(ept1)
+println(" PT2 - bst")
+display(ept2)

examples/pt2_test/h9.jl

@@ -0,0 +1,65 @@
+using QCBase
+using RDM
+using FermiCG
+using Printf
+using Test
+using JLD2
+
+@load "_testdata_cmf_h9.jld2"
+ref_fock = FockConfig(init_fspace)
+# Do TPS
+M=20
+cluster_bases = FermiCG.compute_cluster_eigenbasis_spin(ints, clusters, d1, [3,3,3], ref_fock, max_roots=M, verbose=1);
+#cluster_bases = FermiCG.compute_cluster_eigenbasis(ints, clusters, verbose=0, max_roots=M, init_fspace=init_fspace, rdm1a=d1.a, rdm1b=d1.b, T=Float64)
+
+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=3
+
+# TPSCI
+#
+nroots=3
+ci_vector = FermiCG.TPSCIstate(clusters, ref_fock, R=nroots)
+
+ci_vector = FermiCG.add_spin_focksectors(ci_vector)
+
+display(ci_vector)
+etpsci, vtpsci = FermiCG.tps_ci_direct(ci_vector, cluster_ops, clustered_ham);
+
+@time ept1 = FermiCG.compute_pt2_energy(vtpsci, cluster_ops, clustered_ham, thresh_foi=1e-12)
+
+
+
+# BST
+#
+
+# start by defining P/Q spaces
+p_spaces = Vector{ClusterSubspace}()
+
+for ci in clusters
+    ssi = ClusterSubspace(clusters[ci.idx])
+
+    num_states_in_p_space = 1
+    # our clusters are near triangles, with degenerate gs, so keep two states
+    add_subspace!(ssi, ref_fock[ci.idx], 1:num_states_in_p_space)
+    add_subspace!(ssi, (ref_fock[ci.idx][2], ref_fock[ci.idx][1]), 1:num_states_in_p_space) # add flipped spin
+    push!(p_spaces, ssi)
+end
+
+ci_vector = BSTstate(clusters, p_spaces, cluster_bases, R=3) 
+
+na = 5
+nb = 4
+FermiCG.fill_p_space!(ci_vector, na, nb)
+FermiCG.eye!(ci_vector)
+ebst, vbst = FermiCG.ci_solve(ci_vector, cluster_ops, clustered_ham)
+
+@time ept2 = FermiCG.compute_pt2_energy(vbst, cluster_ops, clustered_ham, thresh_foi=1e-64,prescreen   = true,compress_twice = true)
+@time ept2 = FermiCG.compute_pt2_energy2(vbst, cluster_ops, clustered_ham, thresh_foi=1e-64,prescreen   = true,compress_twice = true)
+println(" PT2 - tpsci")
+display(ept1)
+println(" PT2 - bst")
+display(ept2)