Various (hopefully final) fixes (again) (#233)

* fix readme

* Fix PBC

* update README

* remove_orphans! for all mpos

* Update hard hexagon

* Fix envs after optimalexpand

* Fix ising example

* Update haldane example

* Update Ising dqpt example

* Fix typo in IDMRG2 struct

* Update XXZ and Haldane examples

* More fixes

* Fix example hubbard

Author: lkdvos

docs/src/assets/README_ising_finite.png

@@ -39,7 +39,7 @@
    "cell_type": "code",
    "source": [
     "mpo = hard_hexagon()\n",
-    "P = space(mpo.opp[1], 2)\n",
+    "P = physicalspace(mpo, 1)\n",
     "function virtual_space(D::Integer)\n",
     "    _D = round(Int, D / sum(dim, values(FibonacciAnyon)))\n",
     "    return Vect[FibonacciAnyon](sector => _D for sector in (:I, :τ))\n",
@@ -86,7 +86,7 @@
    "source": [
     "## The scaling hypothesis\n",
     "\n",
-    "The dominant eigenvector is of course only an approximation. The finite bond dimension enforces a finite correlation length, which effectively introduces a length scale in the system. This can be exploited to formulate a [scaling hypothesis](https://arxiv.org/pdf/0812.2903.pdf), which in turn allows to extract the central charge.\n",
+    "The dominant eigenvector is of course only an approximation. The finite bond dimension enforces a finite correlation length, which effectively introduces a length scale in the system. This can be exploited to formulate a [pollmann2009](@cite), which in turn allows to extract the central charge.\n",
     "\n",
     "First we need to know the entropy and correlation length at a bunch of different bond dimensions. Our approach will be to re-use the previous approximated dominant eigenvector, and then expanding its bond dimension and re-running VUMPS.\n",
     "According to the scaling hypothesis we should have $S \\propto \\frac{c}{6} log(ξ)$. Therefore we should find $c$ using"
@@ -145,11 +145,11 @@
    "file_extension": ".jl",
    "mimetype": "application/julia",
    "name": "julia",
-   "version": "1.11.1"
+   "version": "1.11.2"
   },
   "kernelspec": {
    "name": "julia-1.11",
-   "display_name": "Julia 1.11.1",
+   "display_name": "Julia 1.11.2",
    "language": "julia"
   }
  },

docs/src/examples/classic2d/1.hard-hexagon/index.md

@@ -34,7 +34,7 @@
    "cell_type": "code",
    "source": [
     "L = 12\n",
-    "H = periodic_boundary_conditions(transverse_field_ising(), L);"
+    "H = periodic_boundary_conditions(transverse_field_ising(), L)"
    ],
    "metadata": {},
    "execution_count": null
@@ -97,7 +97,7 @@
    "source": [
     "id = complex(isomorphism(ℂ^2, ℂ^2))\n",
     "@tensor O[-1 -2; -3 -4] := id[-1, -3] * id[-2, -4]\n",
-    "T = periodic_boundary_conditions(DenseMPO(O), L);"
+    "T = periodic_boundary_conditions(InfiniteMPO([O]), L)"
    ],
    "metadata": {},
    "execution_count": null
@@ -191,11 +191,11 @@
    "outputs": [],
    "cell_type": "code",
    "source": [
-    "E_ex, qps = excitations(H, QuasiparticleAnsatz(), ψ, envs; num=16)\n",
+    "E_ex, qps = excitations(H_mps, QuasiparticleAnsatz(), ψ, envs; num=16)\n",
     "states_mps = vcat(ψ, map(qp -> convert(FiniteMPS, qp), qps))\n",
     "E_mps = map(x -> expectation_value(x, H_mps), states_mps)\n",
     "\n",
-    "T_mps = periodic_boundary_conditions(DenseMPO(O), L_mps)\n",
+    "T_mps = periodic_boundary_conditions(InfiniteMPO([O]), L_mps)\n",
     "momenta_mps = Float64[]\n",
     "append!(momenta_mps, fix_degeneracies(states[1:1]))\n",
     "append!(momenta_mps, fix_degeneracies(states[2:2]))\n",
@@ -232,11 +232,11 @@
    "file_extension": ".jl",
    "mimetype": "application/julia",
    "name": "julia",
-   "version": "1.11.1"
+   "version": "1.11.2"
   },
   "kernelspec": {
    "name": "julia-1.11",
-   "display_name": "Julia 1.11.1",
+   "display_name": "Julia 1.11.2",
    "language": "julia"
   }
  },

docs/src/examples/classic2d/1.hard-hexagon/main.ipynb

@@ -36,7 +36,9 @@
    "outputs": [],
    "cell_type": "code",
    "source": [
-    "H = heisenberg_XXX(ComplexF64, SU2Irrep; spin=1, J=1);"
+    "symmetry = SU2Irrep\n",
+    "spin = 1\n",
+    "J = 1"
    ],
    "metadata": {},
    "execution_count": null
@@ -63,9 +65,12 @@
    "cell_type": "code",
    "source": [
     "L = 11\n",
+    "chain = FiniteChain(L)\n",
+    "H = heisenberg_XXX(symmetry, chain; J, spin)\n",
+    "\n",
     "physical_space = SU2Space(1 => 1)\n",
     "virtual_space = SU2Space(0 => 12, 1 => 12, 2 => 5, 3 => 3)\n",
-    "ψ₀ = FiniteMPS(rand, ComplexF64, L, physical_space, virtual_space)\n",
+    "ψ₀ = FiniteMPS(L, physical_space, virtual_space)\n",
     "ψ, envs, delta = find_groundstate(ψ₀, H, DMRG(; verbosity=0))\n",
     "E₀ = real(expectation_value(ψ, H))\n",
     "En_1, st_1 = excitations(H, QuasiparticleAnsatz(), ψ, envs; sector=SU2Irrep(1))\n",
@@ -114,7 +119,8 @@
     "Ls = 12:4:30\n",
     "ΔEs = map(Ls) do L\n",
     "    @info \"computing L = $L\"\n",
-    "    ψ₀ = FiniteMPS(rand, ComplexF64, L, physical_space, virtual_space)\n",
+    "    ψ₀ = FiniteMPS(L, physical_space, virtual_space)\n",
+    "    H = heisenberg_XXX(symmetry, FiniteChain(L); J, spin)\n",
     "    ψ, envs, delta = find_groundstate(ψ₀, H, DMRG(; verbosity=0))\n",
     "    En_1, st_1 = excitations(H, QuasiparticleAnsatz(), ψ, envs; sector=SU2Irrep(1))\n",
     "    En_2, st_2 = excitations(H, QuasiparticleAnsatz(), ψ, envs; sector=SU2Irrep(2))\n",
@@ -149,6 +155,8 @@
    "outputs": [],
    "cell_type": "code",
    "source": [
+    "chain = InfiniteChain(1)\n",
+    "H = heisenberg_XXX(symmetry, chain; J, spin)\n",
     "virtual_space_inf = Rep[SU₂](1 // 2 => 16, 3 // 2 => 16, 5 // 2 => 8, 7 // 2 => 4)\n",
     "ψ₀_inf = InfiniteMPS([physical_space], [virtual_space_inf])\n",
     "ψ_inf, envs_inf, delta_inf = find_groundstate(ψ₀_inf, H; verbosity=0)\n",
@@ -179,11 +187,11 @@
    "file_extension": ".jl",
    "mimetype": "application/julia",
    "name": "julia",
-   "version": "1.11.1"
+   "version": "1.11.2"
   },
   "kernelspec": {
    "name": "julia-1.11",
-   "display_name": "Julia 1.11.1",
+   "display_name": "Julia 1.11.2",
    "language": "julia"
   }
  },

docs/src/examples/quantum1d/1.ising-cft/index.md

@@ -32,22 +32,21 @@ For those ``g`` we expect non-analicities to occur at ``t_n ≈ 2.35 (n + 1/2)``
 First we construct the hamiltonian in mpo form, and obtain the pre-quenched groundstate:
 
 ````julia
-H₀ = transverse_field_ising(; g=-0.5)
-
 L = 20
-ψ₀ = FiniteMPS(rand, ComplexF64, L, ℂ^2, ℂ^10)
+H₀ = transverse_field_ising(FiniteChain(L); g=-0.5)
+ψ₀ = FiniteMPS(L, ℂ^2, ℂ^10)
 ψ₀, _ = find_groundstate(ψ₀, H₀, DMRG());
 ````
 
 ````
-[ Info: DMRG init:	obj = +9.799964091770e+00	err = 1.5223e-01
-[ Info: DMRG   1:	obj = -2.040021714743e+01	err = 2.4038839149e-02	time = 0.09 sec
-[ Info: DMRG   2:	obj = -2.040021715170e+01	err = 6.0313575856e-07	time = 0.07 sec
-[ Info: DMRG   3:	obj = -2.040021773534e+01	err = 1.6799456960e-05	time = 0.14 sec
-[ Info: DMRG   4:	obj = -2.040021786694e+01	err = 1.9058246307e-06	time = 0.09 sec
-[ Info: DMRG   5:	obj = -2.040021786703e+01	err = 1.1474711603e-06	time = 0.05 sec
-[ Info: DMRG   6:	obj = -2.040021786703e+01	err = 4.3837579221e-10	time = 0.02 sec
-[ Info: DMRG conv 7:	obj = -2.040021786703e+01	err = 1.9834477158e-11	time = 0.50 sec
+[ Info: DMRG init:	obj = +1.002387808585e+01	err = 1.4432e-01
+[ Info: DMRG   1:	obj = -2.040021714927e+01	err = 4.0939235067e-03	time = 0.07 sec
+[ Info: DMRG   2:	obj = -2.040021715177e+01	err = 4.1045749328e-07	time = 0.02 sec
+[ Info: DMRG   3:	obj = -2.040021782419e+01	err = 4.0893119931e-05	time = 0.11 sec
+[ Info: DMRG   4:	obj = -2.040021786700e+01	err = 1.5231059570e-06	time = 0.12 sec
+[ Info: DMRG   5:	obj = -2.040021786703e+01	err = 1.1927466419e-07	time = 0.04 sec
+[ Info: DMRG   6:	obj = -2.040021786703e+01	err = 1.0958548921e-10	time = 0.02 sec
+[ Info: DMRG conv 7:	obj = -2.040021786703e+01	err = 2.1531775493e-12	time = 0.43 sec
 
 ````
 
@@ -63,7 +62,7 @@ echo(ψ₀::FiniteMPS, ψₜ::FiniteMPS) = -2 * log(abs(dot(ψ₀, ψₜ))) / le
 We will initially use a two-site TDVP scheme to dynamically increase the bond dimension while time evolving, and later on switch to a faster one-site scheme. A single timestep can be done using
 
 ````julia
-H₁ = transverse_field_ising(; g=-2.0)
+H₁ = transverse_field_ising(FiniteChain(L); g=-2.0)
 ψₜ = deepcopy(ψ₀)
 dt = 0.01
 ψₜ, envs = timestep(ψₜ, H₁, 0, dt, TDVP2(; trscheme=truncdim(20)));
@@ -75,9 +74,11 @@ Putting it all together, we get
 
 ````julia
 function finite_sim(L; dt=0.05, finaltime=5.0)
-    ψ₀ = FiniteMPS(rand, ComplexF64, L, ℂ^2, ℂ^10)
+    ψ₀ = FiniteMPS(L, ℂ^2, ℂ^10)
+    H₀= transverse_field_ising(FiniteChain(L); g=-0.5)
     ψ₀, _ = find_groundstate(ψ₀, H₀, DMRG())
 
+    H₁ = transverse_field_ising(FiniteChain(L); g=-2.0)
     ψₜ = deepcopy(ψ₀)
     envs = environments(ψₜ, H₁)
 
@@ -106,27 +107,18 @@ Similarly we could start with an initial infinite state and find the pre-quench
 
 ````julia
 ψ₀ = InfiniteMPS([ℂ^2], [ℂ^10])
+H₀ = transverse_field_ising(; g=-0.5)
 ψ₀, _ = find_groundstate(ψ₀, H₀, VUMPS());
 ````
 
 ````
-[ Info: VUMPS init:	obj = +5.000419382862e-01	err = 3.8507e-01
-[ Info: VUMPS   1:	obj = -1.062780898337e+00	err = 2.4151374798e-02	time = 1.31 sec
-┌ Warning: ignoring imaginary component -3.817802691569172e-6 from total weight 2.4343214394239743: operator might not be hermitian?
-│   α = 1.7081089443203243 - 3.817802691569172e-6im
-│   β₁ = 0.14004438155194618
-│   β₂ = 1.7287776826281838
-└ @ KrylovKit ~/.julia/packages/KrylovKit/xccMN/src/factorizations/lanczos.jl:170
-┌ Warning: ignoring imaginary component -4.33258309393697e-6 from total weight 3.290563788912538: operator might not be hermitian?
-│   α = 2.784222669687663 - 4.33258309393697e-6im
-│   β₁ = 0.13141322180957496
-│   β₂ = 1.7488981501547187
-└ @ KrylovKit ~/.julia/packages/KrylovKit/xccMN/src/factorizations/lanczos.jl:170
-[ Info: VUMPS   2:	obj = -1.063544409753e+00	err = 1.4337063091e-05	time = 0.08 sec
-[ Info: VUMPS   3:	obj = -1.063544409973e+00	err = 1.7048015038e-07	time = 0.01 sec
-[ Info: VUMPS   4:	obj = -1.063544409973e+00	err = 1.7183182449e-08	time = 0.01 sec
-[ Info: VUMPS   5:	obj = -1.063544409973e+00	err = 5.8865202016e-10	time = 0.01 sec
-[ Info: VUMPS conv 6:	obj = -1.063544409973e+00	err = 6.8020365686e-11	time = 1.42 sec
+[ Info: VUMPS init:	obj = +4.829091166942e-01	err = 3.8333e-01
+[ Info: VUMPS   1:	obj = -1.062402142520e+00	err = 2.6498065851e-02	time = 0.02 sec
+[ Info: VUMPS   2:	obj = -1.063544409278e+00	err = 2.4370573433e-05	time = 0.01 sec
+[ Info: VUMPS   3:	obj = -1.063544409973e+00	err = 1.2541001144e-07	time = 0.01 sec
+[ Info: VUMPS   4:	obj = -1.063544409973e+00	err = 2.2271390880e-09	time = 0.01 sec
+[ Info: VUMPS   5:	obj = -1.063544409973e+00	err = 1.3003499540e-10	time = 0.01 sec
+[ Info: VUMPS conv 6:	obj = -1.063544409973e+00	err = 1.2478380148e-11	time = 0.08 sec
 
 ````
 
@@ -138,7 +130,7 @@ dot(ψ₀, ψ₀)
 ````
 
 ````
-1.0000000000000018 - 7.06078012856404e-16im
+1.0000000000000004 + 1.6174779448250835e-16im
 ````
 
 so the loschmidth echo takes on the pleasant form
@@ -155,6 +147,7 @@ Growing the bond dimension by ``5`` can be done by calling:
 
 ````julia
 ψₜ = deepcopy(ψ₀)
+H₁ = transverse_field_ising(; g=-2.0)
 ψₜ, envs = changebonds(ψₜ, H₁, OptimalExpand(; trscheme=truncdim(5)));
 ````
 
@@ -183,7 +176,7 @@ function infinite_sim(dt=0.05, finaltime=5.0)
         if t < 50dt # if t is sufficiently small, we increase the bond dimension
             ψₜ, envs = changebonds(ψₜ, H₁, OptimalExpand(; trscheme=truncdim(1)), envs)
         end
-        (ψₜ, envs) = timestep(ψₜ, H₁, 0, dt, TDVP(), envs)
+        ψₜ, envs = timestep(ψₜ, H₁, 0, dt, TDVP(), envs)
         push!(echos, echo(ψₜ, ψ₀))
     end
 

docs/src/examples/quantum1d/1.ising-cft/main.ipynb

@@ -44,10 +44,9 @@
    "outputs": [],
    "cell_type": "code",
    "source": [
-    "H₀ = transverse_field_ising(; g=-0.5)\n",
-    "\n",
     "L = 20\n",
-    "ψ₀ = FiniteMPS(rand, ComplexF64, L, ℂ^2, ℂ^10)\n",
+    "H₀ = transverse_field_ising(FiniteChain(L); g=-0.5)\n",
+    "ψ₀ = FiniteMPS(L, ℂ^2, ℂ^10)\n",
     "ψ₀, _ = find_groundstate(ψ₀, H₀, DMRG());"
    ],
    "metadata": {},
@@ -83,7 +82,7 @@
    "outputs": [],
    "cell_type": "code",
    "source": [
-    "H₁ = transverse_field_ising(; g=-2.0)\n",
+    "H₁ = transverse_field_ising(FiniteChain(L); g=-2.0)\n",
     "ψₜ = deepcopy(ψ₀)\n",
     "dt = 0.01\n",
     "ψₜ, envs = timestep(ψₜ, H₁, 0, dt, TDVP2(; trscheme=truncdim(20)));"
@@ -105,9 +104,11 @@
    "cell_type": "code",
    "source": [
     "function finite_sim(L; dt=0.05, finaltime=5.0)\n",
-    "    ψ₀ = FiniteMPS(rand, ComplexF64, L, ℂ^2, ℂ^10)\n",
+    "    ψ₀ = FiniteMPS(L, ℂ^2, ℂ^10)\n",
+    "    H₀= transverse_field_ising(FiniteChain(L); g=-0.5)\n",
     "    ψ₀, _ = find_groundstate(ψ₀, H₀, DMRG())\n",
     "\n",
+    "    H₁ = transverse_field_ising(FiniteChain(L); g=-2.0)\n",
     "    ψₜ = deepcopy(ψ₀)\n",
     "    envs = environments(ψₜ, H₁)\n",
     "\n",
@@ -147,6 +148,7 @@
    "cell_type": "code",
    "source": [
     "ψ₀ = InfiniteMPS([ℂ^2], [ℂ^10])\n",
+    "H₀ = transverse_field_ising(; g=-0.5)\n",
     "ψ₀, _ = find_groundstate(ψ₀, H₀, VUMPS());"
    ],
    "metadata": {},
@@ -201,6 +203,7 @@
    "cell_type": "code",
    "source": [
     "ψₜ = deepcopy(ψ₀)\n",
+    "H₁ = transverse_field_ising(; g=-2.0)\n",
     "ψₜ, envs = changebonds(ψₜ, H₁, OptimalExpand(; trscheme=truncdim(5)));"
    ],
    "metadata": {},
@@ -249,7 +252,7 @@
     "        if t < 50dt # if t is sufficiently small, we increase the bond dimension\n",
     "            ψₜ, envs = changebonds(ψₜ, H₁, OptimalExpand(; trscheme=truncdim(1)), envs)\n",
     "        end\n",
-    "        (ψₜ, envs) = timestep(ψₜ, H₁, 0, dt, TDVP(), envs)\n",
+    "        ψₜ, envs = timestep(ψₜ, H₁, 0, dt, TDVP(), envs)\n",
     "        push!(echos, echo(ψₜ, ψ₀))\n",
     "    end\n",
     "\n",
@@ -282,11 +285,11 @@
    "file_extension": ".jl",
    "mimetype": "application/julia",
    "name": "julia",
-   "version": "1.11.1"
+   "version": "1.11.2"
   },
   "kernelspec": {
    "name": "julia-1.11",
-   "display_name": "Julia 1.11.1",
+   "display_name": "Julia 1.11.2",
    "language": "julia"
   }
  },