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fixed bug in Q cov
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@nmayhall-vt
nmayhall-vt committed Feb 28, 2024
1 parent d7955dd commit 66c3228
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Showing 2 changed files with 224 additions and 68 deletions.
249 changes: 224 additions & 25 deletions src/tpsci_helpers.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -19,6 +19,49 @@ end



"""
correlation_functions(v::TPSCIstate{T,N,R}) where {T,N,R}
Compute <N>, <N1N2 - <N1><N2>>, <Sz>, and <Sz1Sz2 - <Sz1><Sz2>>
"""
function correlation_functions(v::TPSCIstate{T,N,R}) where {T,N,R}

n1 = [zeros(N) for i in 1:R]
n2 = [zeros(N,N) for i in 1:R]
sz1 = [zeros(N) for i in 1:R]
sz2 = [zeros(N,N) for i in 1:R]

for root in 1:R
for (fock,configs) in v.data
prob = 0
for (config, coeff) in configs
prob += coeff[root]*coeff[root]
end

for ci in v.clusters
n1[root][ci.idx] += prob * (fock[ci.idx][1] + fock[ci.idx][2])
sz1[root][ci.idx] += prob * (fock[ci.idx][1] - fock[ci.idx][2]) / 2
for cj in v.clusters
ci.idx <= cj.idx || continue
n2[root][ci.idx, cj.idx] += prob * (fock[ci.idx][1] + fock[ci.idx][2]) * (fock[cj.idx][1] + fock[cj.idx][2])
sz2[root][ci.idx, cj.idx] += prob * (fock[ci.idx][1] - fock[ci.idx][2]) * (fock[cj.idx][1] - fock[cj.idx][2]) / 4
n2[root][cj.idx, ci.idx] = n2[root][ci.idx, cj.idx]
sz2[root][cj.idx, ci.idx] = sz2[root][ci.idx, cj.idx]
end
end
end
end

for r in 1:R
n2[r] = n2[r] - n1[r]*n1[r]'
sz2[r] = sz2[r] - sz1[r]*sz1[r]'
end

return n1, n2, sz1, sz2
end






Expand All @@ -33,14 +76,169 @@ Returns:
order is either 1 or 2
"""
function correlation_functions(v::TPSCIstate{T,N,R}, refspace::TPSCIstate{T,N,R2}; verbose=1) where {T,N,R,R2}

N_1, N_2, Sz_1, Sz_2 = correlation_functions(v)

cf = Dict{String,Tuple{Vector{Vector{T}}, Vector{Matrix{T}}}}()

c1 = [zeros(N) for i in 1:R]
c2 = [zeros(N, N) for i in 1:R]

p_space = [Dict{Tuple{Int,Int,Int}, Bool}() for i in 1:N]

for (fock, configs) in refspace.data
for (config, _) in configs
for ci in 1:N
p_space[ci][(fock[ci][1], fock[ci][2], config[ci])] = true
end
end
end

display(p_space)
for root in 1:R
for (fock, configs) in v.data
for (config, coeff) in configs
for ci in 1:N
presenti = false
if haskey(p_space[ci], (fock[ci][1], fock[ci][2], config[ci]))
presenti = true
end
if presenti == false
c1[root][ci] += coeff[root] * coeff[root]
end



for cj in 1:N
presentj = false
if haskey(p_space[cj], (fock[cj][1], fock[cj][2], config[cj]))
presentj = true
end

if (presenti == false) && (presentj == false)
c2[root][ci, cj] += coeff[root] * coeff[root]
end
end
end
end
end
end

for r in 1:R
c2[r] = c2[r] - c1[r] * c1[r]'
end

cf["Q"] = (c1, c2)
cf["N"] = (N_1, N_2)
cf["Sz"] = (Sz_1, Sz_2)

if verbose > 0
@printf(" * κ1(Q) **************************\n")
for r in 1:R
@printf(" Root = %2i: %7s = ", r, "<Q>")
[@printf(" %12.8f", cf["Q"][1][r][i]) for i in 1:N]
println()
end


@printf(" * κ1(N) **************************\n")
for r in 1:R
@printf(" Root = %2i: %7s = ", r, "<N>")
[@printf(" %12.8f", cf["N"][1][r][i]) for i in 1:N]
println()
end


@printf(" * κ1(Sz) *************************\n")
for r in 1:R
@printf(" Root = %2i: %7s = ", r, "<Sz>")
[@printf(" %12.8f", cf["Sz"][1][r][i]) for i in 1:N]
println()
end


@printf(" * κ2(N) **************************\n")
for r in 1:R
@printf(" Root = %2i: %7s:\n", r, "Cov(NI, NJ)")
for j in 1:N
[@printf(" %12.8f", cf["N"][2][r][i,j]) for i in 1:N]
println()
end
println()
end
# for r in 1:R
# @printf(" Root = %2i: %7s:\n", r, "Corr(NI, NJ)")
# for j in 1:N
# [@printf(" %12.8f", cf["N"][2][r][i,j]/sqrt(cf["N"][2][r][i,i]*cf["N"][2][r][j,j])) for i in 1:N]
# println()
# end
# println()
# end


@printf(" * κ2(Sz) *************************\n")
for r in 1:R
@printf(" Root = %2i: %7s:\n", r, "Cov(SzI, SzJ)")
for j in 1:N
[@printf(" %12.8f", cf["Sz"][2][r][i,j]) for i in 1:N]
println()
end
println()
end
# for r in 1:R
# @printf(" Root = %2i: %7s:\n", r, "Corr(SzI, SzJ)")
# for j in 1:N
# [@printf(" %12.8f", cf["Sz"][2][r][i,j]/sqrt(cf["Sz"][2][r][i,i]*cf["Sz"][2][r][j,j])) for i in 1:N]
# println()
# end
# println()
# end


@printf(" * κ2(Q) **************************\n")
for r in 1:R
@printf(" Root = %2i: %7s:\n", r, "Cov(QI, QJ)")
for j in 1:N
[@printf(" %12.8f", cf["Q"][2][r][i,j]) for i in 1:N]
println()
end
println()
end
# for r in 1:R
# @printf(" Root = %2i: %7s:\n", r, "Corr(QI, QJ)")
# for j in 1:N
# [@printf(" %12.8f", cf["Q"][2][r][i,j]/sqrt(cf["Q"][2][r][i,i]*cf["Q"][2][r][j,j])) for i in 1:N]
# println()
# end
# println()
# end

end
return cf
end

function correlation_functions_old(v::TPSCIstate{T,N,R}, refspace::TPSCIstate{T,N,R2}; verbose=1) where {T,N,R,R2}

N_1, N_2, Sz_1, Sz_2 = correlation_functions(v)

cf = Dict{String,Tuple{Vector{Vector{T}}, Vector{Matrix{T}}}}()

c1 = [zeros(N) for i in 1:R]
c2 = [zeros(N, N) for i in 1:R]

p_space = [Dict{Tuple{Int,Int}, Dict{Int,Int}}() for i in 1:N]

for (fock, configs) in refspace.data
for (config, _) in configs
for ci in 1:N
if haskey(p_space[ci], fock[ci]) == false
p_space[ci][fock[ci]] = Dict{Int,Int}()
end
p_space[ci][fock[ci]][config[ci]] = 1
end
end
end

for root in 1:R
for (fock, configs) in v.data
for (config, coeff) in configs
Expand All @@ -50,7 +248,6 @@ function correlation_functions(v::TPSCIstate{T,N,R}, refspace::TPSCIstate{T,N,R2
for (configi, coeffi) in configsi
if (focki[ci] == fock[ci]) && (config[ci] == configi[ci])
presenti = true
break
end
end
end
Expand Down Expand Up @@ -124,14 +321,14 @@ function correlation_functions(v::TPSCIstate{T,N,R}, refspace::TPSCIstate{T,N,R2
end
println()
end
for r in 1:R
@printf(" Root = %2i: %7s:\n", r, "Corr(NI, NJ)")
for j in 1:N
[@printf(" %12.8f", cf["N"][2][r][i,j]/sqrt(cf["N"][2][r][i,i]*cf["N"][2][r][j,j])) for i in 1:N]
println()
end
println()
end
# for r in 1:R
# @printf(" Root = %2i: %7s:\n", r, "Corr(NI, NJ)")
# for j in 1:N
# [@printf(" %12.8f", cf["N"][2][r][i,j]/sqrt(cf["N"][2][r][i,i]*cf["N"][2][r][j,j])) for i in 1:N]
# println()
# end
# println()
# end


@printf(" * κ2(Sz) *************************\n")
Expand All @@ -143,14 +340,14 @@ function correlation_functions(v::TPSCIstate{T,N,R}, refspace::TPSCIstate{T,N,R2
end
println()
end
for r in 1:R
@printf(" Root = %2i: %7s:\n", r, "Corr(SzI, SzJ)")
for j in 1:N
[@printf(" %12.8f", cf["Sz"][2][r][i,j]/sqrt(cf["Sz"][2][r][i,i]*cf["Sz"][2][r][j,j])) for i in 1:N]
println()
end
println()
end
# for r in 1:R
# @printf(" Root = %2i: %7s:\n", r, "Corr(SzI, SzJ)")
# for j in 1:N
# [@printf(" %12.8f", cf["Sz"][2][r][i,j]/sqrt(cf["Sz"][2][r][i,i]*cf["Sz"][2][r][j,j])) for i in 1:N]
# println()
# end
# println()
# end


@printf(" * κ2(Q) **************************\n")
Expand All @@ -162,20 +359,22 @@ function correlation_functions(v::TPSCIstate{T,N,R}, refspace::TPSCIstate{T,N,R2
end
println()
end
for r in 1:R
@printf(" Root = %2i: %7s:\n", r, "Corr(QI, QJ)")
for j in 1:N
[@printf(" %12.8f", cf["Q"][2][r][i,j]/sqrt(cf["Q"][2][r][i,i]*cf["Q"][2][r][j,j])) for i in 1:N]
println()
end
println()
end
# for r in 1:R
# @printf(" Root = %2i: %7s:\n", r, "Corr(QI, QJ)")
# for j in 1:N
# [@printf(" %12.8f", cf["Q"][2][r][i,j]/sqrt(cf["Q"][2][r][i,i]*cf["Q"][2][r][j,j])) for i in 1:N]
# println()
# end
# println()
# end

end
return cf
end




"""
correlation_functions(v::TPSCIstate{T,N,R}, cluster_ops; verbose=1) where {T,N,R}
Expand Down
43 changes: 0 additions & 43 deletions src/type_TPSCIstate.jl
View file
Original file line number Diff line number Diff line change
Expand Up @@ -761,49 +761,6 @@ end



"""
correlation_functions(v::TPSCIstate{T,N,R}) where {T,N,R}
Compute <N>, <N1N2 - <N1><N2>>, <Sz>, and <Sz1Sz2 - <Sz1><Sz2>>
"""
function correlation_functions(v::TPSCIstate{T,N,R}) where {T,N,R}

n1 = [zeros(N) for i in 1:R]
n2 = [zeros(N,N) for i in 1:R]
sz1 = [zeros(N) for i in 1:R]
sz2 = [zeros(N,N) for i in 1:R]

for root in 1:R
for (fock,configs) in v.data
prob = 0
for (config, coeff) in configs
prob += coeff[root]*coeff[root]
end

for ci in v.clusters
n1[root][ci.idx] += prob * (fock[ci.idx][1] + fock[ci.idx][2])
sz1[root][ci.idx] += prob * (fock[ci.idx][1] - fock[ci.idx][2]) / 2
for cj in v.clusters
ci.idx <= cj.idx || continue
n2[root][ci.idx, cj.idx] += prob * (fock[ci.idx][1] + fock[ci.idx][2]) * (fock[cj.idx][1] + fock[cj.idx][2])
sz2[root][ci.idx, cj.idx] += prob * (fock[ci.idx][1] - fock[ci.idx][2]) * (fock[cj.idx][1] - fock[cj.idx][2]) / 4
n2[root][cj.idx, ci.idx] = n2[root][ci.idx, cj.idx]
sz2[root][cj.idx, ci.idx] = sz2[root][ci.idx, cj.idx]
end
end
end
end

for r in 1:R
n2[r] = n2[r] - n1[r]*n1[r]'
sz2[r] = sz2[r] - sz1[r]*sz1[r]'
end

return n1, n2, sz1, sz2
end




nroots(v::TPSCIstate{T,N,R}) where {T,N,R} = R
type(v::TPSCIstate{T,N,R}) where {T,N,R} = T
Expand Down

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