single and double excitations function added for spt (though for full…

… space)
arnab82 · Mar 15, 2024 · 5d517fc · 5d517fc
1 parent 72408b8
commit 5d517fc
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Showing 2 changed files with 5 additions and 68 deletions.
diff --git a/src/type_BSTstate.jl b/src/type_BSTstate.jl
@@ -565,73 +565,6 @@ end
 #=}}}=#
 
 
-"""
-    function add_single_excitons!(ts::BSTstate{T,N,R}, 
-                              fock::FockConfig{N}, 
-                              cluster_bases::Vector{ClusterBasis}) where {T,N,R}
-
-Modify the current state by adding the "single excitonic" basis for the specified `FockConfig`. 
-This basically, starts from a reference state where only the p-spaces are included,
-and then adds the excited states. E.g., 
-    |PPPP> += |QPPP> + |PQPP> + |PPQP> + |PPPQ> 
-"""
-function add_single_excitons!(ts::BSTstate{T,N,R}, 
-        fock::FockConfig{N}) where {T,N,R}
-    #={{{=#
-    #length(size(v)) == 1 || error(" Only takes vectors", size(v))
-
-    ref_config = [ts.p_spaces[ci.idx][fock[ci.idx]] for ci in ts.clusters]
-
-
-    println(ref_config)
-    println(TuckerConfig(ref_config))
-    for ci in ts.clusters
-        conf_i = deepcopy(ref_config)
-
-        # Check to make sure there is a q space for this fock sector (e.g., (0,0) fock sector only has a P space 
-        # since it is 1 dimensional)
-        fock[ci.idx] in keys(ts.q_spaces[ci.idx].data) || continue
-
-        conf_i[ci.idx] = ts.q_spaces[ci.idx][fock[ci.idx]]
-        tconfig_i = TuckerConfig(conf_i)
-
-        #factors = tuple([cluster_bases[j.idx][fock[j.idx]][:,tconfig_i[j.idx]] for j in ts.clusters]...)
-        core = tuple([zeros(length.(tconfig_i)...) for r in 1:R]...)
-        factors = tuple([Matrix{T}(I, length(tconfig_i[j.idx]), length(tconfig_i[j.idx])) for j in ts.clusters]...)
-        ts.data[fock][tconfig_i] = Tucker(core, factors)
-    end
-    return
-end
-#=}}}=#
-function add_double_excitons!(ts::BSTstate{T,N,R}, fock::FockConfig{N}) where {T,N,R}
-    ref_config = [ts.p_spaces[ci.idx][fock[ci.idx]] for ci in ts.clusters]
-
-    for ci in ts.clusters
-        conf_i = deepcopy(ref_config)
-
-        # Check if there is a q space for this fock sector
-        fock[ci.idx] in keys(ts.q_spaces[ci.idx].data) || continue
-
-        conf_i[ci.idx] = ts.q_spaces[ci.idx][fock[ci.idx]]
-        # Loop over clusters to set factors for double excitations
-        for cj in ts.clusters
-            # Skip if the cluster is the same as ci
-            if ci.idx == cj.idx
-                continue
-            end
-
-            # Check if there is a q space for this fock sector
-            fock[cj.idx] in keys(ts.q_spaces[cj.idx].data) || continue
-            conf_i[cj.idx] = ts.q_spaces[cj.idx][fock[cj.idx]]
-            tconfig_j = TuckerConfig(conf_i)
-            core = tuple([zeros(length.(tconfig_j)...) for r in 1:R]...)
-            factors = tuple([Matrix{T}(I, length(tconfig_j[j.idx]), length(tconfig_j[j.idx])) for j in ts.clusters]...)
-            ts.data[fock][tconfig_j] = Tucker(core, factors)
-        end
-    end
-    return
-end
-
 """
 """
 function randomize!(s::BSTstate{T,N,R}; seed=nothing) where {T,N,R}

diff --git a/src/type_BSstate.jl b/src/type_BSstate.jl
@@ -66,7 +66,6 @@ function BSstate(clusters::Vector{MOCluster},
         tss[fconfig[ci.idx]] = 1:1
         push!(p_spaces, tss)
     end
-
     # define q spaces
     for tssp in p_spaces 
         tss = get_ortho_compliment(tssp, cluster_bases[tssp.cluster.idx])
@@ -75,6 +74,11 @@ function BSstate(clusters::Vector{MOCluster},
 
     data = OrderedDict{FockConfig{N},OrderedDict{TuckerConfig{N},Array{T,2}} }()
     state = BSstate{T,N,R}(clusters, data, p_spaces, q_spaces) 
+    add_fockconfig!(state, fconfig)
+
+    tconfig = TuckerConfig([p_spaces[ci.idx].data[fconfig[ci.idx]] for ci in clusters])
+
+    state[fconfig][tconfig] = zeros(T,dim(tconfig),R) 
     return state
 end
 #=}}}=#