another version of pt2 correction added where we loop over tuckerconfig

arnab82 · May 31, 2024 · c95c82c · c95c82c
1 parent d9da4da
commit c95c82c
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Showing 3 changed files with 250 additions and 75 deletions.
diff --git a/examples/pt2_test/h8.jl b/examples/pt2_test/h8.jl
@@ -4,9 +4,10 @@ using FermiCG
 using Printf
 using Test
 using JLD2
-ref_fock = FockConfig(init_fspace)
+
 
 @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);

diff --git a/examples/pt2_test/h9.jl b/examples/pt2_test/h9.jl
@@ -29,7 +29,7 @@ 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)
+@time ept1 = FermiCG.compute_pt2_energy(vtpsci, cluster_ops, clustered_ham, thresh_foi=1e-12)
 
 
 
@@ -57,8 +57,8 @@ 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)
-
+@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")