cleaned cepa in tpsci and spt pt2 version and qdpt pt2 functions are…

… ready to commit and pull request

src/tpsci_pt2_energy.jl

@@ -292,6 +292,7 @@ end
         threaded = true,
         verbose=1) where {T,N,R}
         this function computes the second-order energy correction using the Quasidegenerate perturbation theory
+        Approximation: Taking ∂S=0 in denominator of the perturbation theory expression
     args::
     TPSCIstate{T,N,R} : TPSCIstate object
     cluster_ops::Dict{Int64,Dict{String,Any}} : cluster operators

test/runtests.jl

@@ -16,5 +16,6 @@ Random.seed!(1234567)
     include("test_bs.jl")
     include("test_schmidt.jl")
     include("test_openshell.jl")
+    include("test_qdpt.jl")
 end
 

test/test_qdpt.jl

@@ -0,0 +1,41 @@
+using QCBase
+using RDM
+using FermiCG
+using Printf
+using Test
+using LinearAlgebra
+using Profile 
+using JLD2
+
+# load data
+@load "_testdata_cmf_cr2_19.jld2"
+
+M=20
+init_fspace =  FockConfig(init_fspace)
+
+cluster_bases = FermiCG.compute_cluster_eigenbasis_spin(ints, clusters, d1, [3,3,3,3,3], init_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);
+
+nroots=4
+
+
+ci_vector = FermiCG.TPSCIstate(clusters, init_fspace, R=nroots)
+
+ci_vector = FermiCG.add_spin_focksectors(ci_vector)
+
+eci, v = FermiCG.tps_ci_direct(ci_vector, cluster_ops, clustered_ham);
+
+
+e2a = FermiCG.compute_pt2_energy(v, cluster_ops, clustered_ham)
+e_qdpt=FermiCG.compute_qdpt_energy(v, cluster_ops, clustered_ham, nbody=4, H0="Hcmf",  thresh_foi=1e-8,  verbose=1, threaded=true)
+
+println(" PT2 - ROCMF-PT2")
+display(e2a)
+println(" PT2 - ROCMF-QDPT")
+display(e_qdpt)
+@test isapprox(e_qdpt, [-108.13989647019216, -108.13975457069576, -108.1394893503325, -108.1390882840833], atol=1e-12)
+