diff --git a/baseline/README.md b/baseline/README.md new file mode 100644 index 00000000..426a199f --- /dev/null +++ b/baseline/README.md @@ -0,0 +1,164 @@ +# Trotter Error Baseline + +## Purpose + +Reference measurements of Trotterization error for the QHAT molecular Hamiltonian library. + +Results cover all 9 molecules and 10 atoms in both basis sets (sto-6g and hgbs-5) and both fermion-to-qubit mappings (JW and BK). + +For each Hamiltonian, **state error** is the distance between Trotterized and exact evolution under that Hamiltonian, starting from the Hartree-Fock (HF) initial state: + +``` +err = || psi_trotter(T) - psi_exact(T) ||_2 +``` + +Both states start from the same HF determinant and evolve under the same generator, so no global phase enters and the number is pure Trotter error. + +``` +compute_trotter_state_error.py #compute the baseline +plot_state_errors.py #order x delta_t grid; one figure per (molecule, T) +plot_state_errors_by_molecule.py #one panel per molecule, grouped by period +plot_state_errors_vs_T.py #x = T; one figure per (molecule, active space) +state_errors///state_errors_.csv #File structure +log_.txt #per-molecule run logs +``` + +## Config + +**Systems.** Nine diatomics and ten single atoms: + +``` +molecules H-H He-H He-He Li-H Li-Li Be-H Be-Be B-H B-B +atoms H He Li Be B C N O F Ne +``` + +**Bond lengths.** Ten points per diatomic, evenly spaced over `L in [0.6, 3.0] * L_eq`, with `L_eq` the sum of the Pyykko covalent radii. The range therefore runs from compressed, through equilibrium, out to dissociated. Atoms have no bond length and carry `L = nan`. + +**Active spaces.** Grown from the smallest allowed up to 12 qubits. + +**Generator.** `H_terms = pi * (H - shift*I) / normalization`, identity excluded, with `shift` the identity coefficient and `normalization = 2 * max(1, one_norm - |shift|)`. + +**Initial state.** Lowest `n_occ` spin orbitals occupied, from the header key `number of active, occupied, single-occupancy orbitals`. JW stores that occupation directly; BK stores `(encoder_bk @ occ) mod 2`, as in `hamgen.get_initial_state`. + +**Term ordering.** Ascending signed coefficient, ties broken by ascending lexicographic Pauli string, so the sequence is deterministic across runs and machines. + +**Reference.** `scipy.sparse.linalg.expm_multiply` on the same generator. + +**Grid.** `n_steps` is per U, where `U = exp(-i H_terms)` is one unit of evolution, so `delta_t = 1/n_steps` and `total_steps = T*n_steps`. `T` is swept and identical for every Hamiltonian, not a per-molecule lookup. Cells are total Trotter steps: + +| T | Δt = 1 | Δt = 1/2 | Δt = 1/4 | +|---|---|---|---| +| 2⁶ = 64 | 64 | 128 | 256 | +| 2⁸ = 256 | 256 | 512 | 1024 | +| 2⁹ = 512 | 512 | 1024 | 2048 | + +Orders 1, 2, 4 → **27 rows per (Hamiltonian, mapping)**. Both bases (hgbs-5, sto-6g) and both mappings (JW, BK) run by default. + +Every CSV carries a `#` provenance header recording the conditions that produced its rows. Read the files with `pandas.read_csv(path, comment='#')`. + +## How to run + +### 1. Generate the Hamiltonians + +Omitting the positional argument covers all 19 systems — the 9 diatomics plus atoms H through Ne: + +```bash +python hamiltonian_generator/build_config_L_sweep.py \ + --L-steps 10 \ + --max-active 12 \ + --library library \ + --hamgen-dir hamiltonian_generator \ + --run +``` + +Equivalent explicit form, to restrict to a subset: + +```bash +python hamiltonian_generator/build_config_L_sweep.py \ + H-H,He-H,He-He,Li-H,Li-Li,Be-H,Be-Be,B-H,B-B,H,He,Li,Be,B,C,N,O,F,Ne \ + --L-steps 10 --max-active 12 --library library \ + --hamgen-dir hamiltonian_generator --run +``` + +Diatomics land in `library////`, atoms in `library/atoms///`. + +### 2. Compute the baseline +Run from the baseline directory. +```bash +# everything +python compute_trotter_state_error.py ../library/ --out-dir state_errors --n-L 10 + +# one species (atoms too: --molecule Ne) +python compute_trotter_state_error.py ../library/ --molecule Li-Li --out-dir state_errors + +# the 9 diatomics in parallel; species write disjoint files, so one tree is safe +for m in H-H He-H He-He Li-H Li-Li Be-H Be-Be B-H B-B; do + python compute_trotter_state_error.py ../library/ --molecule "$m" \ + --out-dir state_errors --n-L 10 > "log_$m.txt" 2>&1 & +done +wait + +# the 10 atoms, same way. Point at library/atoms so the scan is quicker, and +# drop --n-L: atoms have no bond length, so there is nothing to subsample. +for a in H He Li Be B C N O F Ne; do + python compute_trotter_state_error.py ../library/atoms --molecule "$a" \ + --out-dir state_errors > "log_$a.txt" 2>&1 & +done +wait +``` + +Resumable: existing rows are skipped, each row is flushed as computed, so an interrupted run loses nothing. + +Groups are processed in sorted order — `hgbs-5/bk`, `hgbs-5/jw`, `sto-6g/bk`, `sto-6g/jw` — so missing directories mid-run are expected. He-He has no sto-6g Hamiltonians (no vacant orbitals in a minimal basis) and finishes with two CSVs. + +### 3. Plot + +Generates three different types of plots using the saved state error data. These are the commands that produced the committed `plots/` folder: + +```bash +# active space on x, at fixed T; one figure per (molecule, T) +python plot_state_errors.py state_errors/hgbs-5/jw \ + --out-dir plots/active_space_vs_state_error_fixed_T_hgbs_jw +python plot_state_errors.py state_errors/hgbs-5/bk \ + --out-dir plots/active_space_vs_state_error_fixed_T_hgbs_bk + +# one panel per molecule, grouped by period; colour = L / L_eq +python plot_state_errors_by_molecule.py state_errors/hgbs-5/jw \ + --order 1,2,4 --n-steps 1,2,4 \ + --out-dir plots/active_space_vs_state_error_all_molecule_hgbs_jw +python plot_state_errors_by_molecule.py state_errors/hgbs-5/bk \ + --order 1,2,4 --n-steps 1,2,4 \ + --out-dir plots/active_space_vs_state_error_all_molecule_hgbs_bk + +# T on x, at fixed active space; one figure per (molecule, active space) +python plot_state_errors_vs_T.py state_errors/hgbs-5/jw \ + --out-dir plots/T_vs_state_error_fixed_as_hgbs_jw +python plot_state_errors_vs_T.py state_errors/hgbs-5/bk \ + --out-dir plots/T_vs_state_error_fixed_as_hgbs_bk +``` + + +Narrower slices, and a single molecule: + +```bash +python plot_state_errors.py state_errors/hgbs-5/jw/state_errors_Li-Li.csv --T 512 +python plot_state_errors_vs_T.py state_errors/hgbs-5/jw --qubits 12 --out-dir figs +``` + +Common flags: `--T`, `--orders`, `--n-steps`, `--out-dir`, `--cmap`. + +## Evaluating a new technique + +To measure a new Trotter or time-evolution technique against this baseline, modify `compute_trotter_state_error.py` to use the new technique and write a CSV in the same format, then modify a plot script to show both series. + +**Keep everything else fixed.** The comparison only means something if the generator, normalization, initial state, reference and grid are unchanged — a lower `err` under a different `delta_t` or a different reference is not an improvement, it is a different measurement. The provenance header at the top of each CSV records those conditions; the new run's header should match the baseline's except for the technique itself. + +**Keep the CSV schema.** Same columns in the same order, so the two files can be concatenated and grouped. The plot scripts key on `molecule`, `L`, `basis`, `active`, `mapping`, `n_qubits`, `T`, `n_steps`, `order` and `err`. + + **Plot both.** Add a `source` column ("baseline" / "new") to each frame, concatenate them, and draw one line style per source in whichever plot script suits the comparison — `plot_state_errors.py` and `plot_state_errors_vs_T.py` for a single molecule across active spaces, `plot_state_errors_by_molecule.py` for coverage across the library. + + ## Future work + +- Extend to larger active spaces, beyond the current 12-qubit cap. +- Add an energy error baseline: error in the eigenphase QPE recovers, not in the state vector. +- Add a Hamiltonian error baseline: operator distance between the Trotterized and exact unitaries, with commutator bounds. \ No newline at end of file diff --git a/baseline/compute_trotter_state_error.py b/baseline/compute_trotter_state_error.py new file mode 100644 index 00000000..cdb06495 --- /dev/null +++ b/baseline/compute_trotter_state_error.py @@ -0,0 +1,705 @@ +#!/usr/bin/env python3 +""" +compute_trotter_state_error.py +------------------------------ +Trotter state vector error for the library Hamiltonians: + + err = || psi_trotter(T) - psi_exact(T) || + +Both states start from the HF determinant and are evolved by the SAME operator +(normalized, pi-scaled, identity excluded), matching the Julia state-error path +in trotter_expts.jl Part 2. No 0.5*I centering and no global phase: those belong +to the energy/operator-error path. + +n_steps is PER U, where U = exp(-i H_terms) is one unit of evolution, so +delta_t = 1/n_steps and total_steps = T/delta_t = T*n_steps. delta_t is +therefore identical across active spaces. + +T is swept, identical for every Hamiltonian -- an independent axis of the study, +not a per-molecule lookup. Total Trotter steps per row: + + T \ delta_t 1 1/2 1/4 (n_steps/U = 1, 2, 4) + 2^6 = 64 64 128 256 + 2^8 = 256 256 512 1024 + 2^9 = 512 512 1024 2048 + +27 rows per Hamiltonian (3 T x 3 delta_t x 3 orders). Results are written per +molecule to --out-dir and flushed row by row; rows already in the CSV are +skipped, so an interrupted run loses nothing. + +Usage: + python compute_trotter_state_error.py library/ --out-dir state_errors + python compute_trotter_state_error.py library/ --molecule Li-Li \ + --T 64,256,512 --n-steps 1,2,4 --order 1,2,4 --n-L 10 +""" + +import argparse +import csv +import re +import sys +import time +from pathlib import Path + +import numpy as np +from scipy.sparse import coo_matrix, kron as spkron +from scipy.sparse.linalg import expm_multiply + +# --------------------------------------------------------------------------- +# Pauli matrices +# --------------------------------------------------------------------------- +_I = coo_matrix(np.array([[1,0],[0,1]], dtype=complex)) +_X = coo_matrix(np.array([[0,1],[1,0]], dtype=complex)) +_Y = coo_matrix(np.array([[0,-1j],[1j,0]], dtype=complex)) +_Z = coo_matrix(np.array([[1,0],[0,-1]], dtype=complex)) +_PAULI = {"I":_I, "X":_X, "Y":_Y, "Z":_Z} + + +def pauli_string_matrix(ps): + mat = _PAULI[ps[0]] + for c in ps[1:]: + mat = spkron(mat, _PAULI[c], format="csr") + return mat + + +# --------------------------------------------------------------------------- +# Parse .dat +# --------------------------------------------------------------------------- + +def parse_dat(path): + metadata, terms = {}, [] + with open(path) as f: + for line in f: + line = line.rstrip() + if not line: + continue + if line.startswith("#"): + body = line[1:].strip() + if "=" in body: + k, _, v = body.partition("=") + metadata[k.strip()] = v.strip() + else: + parts = line.split() + if len(parts) == 2: + # coefficients may be real ("0.15") or complex + # ("9.8e-03+0.0e+00j", as in some generated files); complex() + # parses both, and the Hamiltonian is Hermitian so imag~0. + z = complex(parts[0]) + if abs(z.imag) > 1e-9: + raise ValueError( + f"{path}: nonzero imaginary coefficient {parts[0]!r}") + terms.append((z.real, parts[1].upper())) + return metadata, terms + + +# --------------------------------------------------------------------------- +# Normalization (Julia-matching: hamiltonian_utils.jl normalize_hamiltonian) +# --------------------------------------------------------------------------- + +def normalize_hamiltonian(terms, metadata): + """ + shift = identity coefficient + norm_bound = one_norm - |shift| (one_norm from metadata) + normalization = 2 * max(1, norm_bound) + Julia uses metadata key 'one-norm of sum of Pauli strings'. + """ + n = len(terms[0][1]) + id_str = "I" * n + key = next((k for k in ("one-norm of sum of Pauli strings", + "one-norm of sum of Pauli strings (Hartrees)") + if k in metadata), None) + if key is None: + raise ValueError( + "metadata lacks 'one-norm of sum of Pauli strings' - refusing to " + "guess the normalization") + one_norm = float(metadata[key]) + shift = next((c for c, ps in terms if ps == id_str), 0.0) + norm_bound = one_norm - abs(shift) + normalization = 2.0 * max(1.0, norm_bound) + return shift, normalization, one_norm + + +# --------------------------------------------------------------------------- +# HF state (matches hamgen.get_initial_state) +# --------------------------------------------------------------------------- + +def _encoder_bk(n_modes): + """ + Binary-tree encoder for the Bravyi-Kitaev transform. Vendored verbatim from + openfermion.transforms.opconversions.binary_codes, which is the same + function hamgen.py imports, so this script stays numpy/scipy-only. + """ + reps = int(np.ceil(np.log2(n_modes))) + mtx = np.array([[1, 0], [1, 1]]) + for repetition in np.arange(1, reps + 1): + mtx = np.kron(np.eye(2, dtype=int), mtx) + for column in np.arange(0, 2 ** repetition): + mtx[2 ** (repetition + 1) - 1, column] = 1 + return mtx[0:n_modes, 0:n_modes] + + +def hf_state(metadata, terms, mapping="jw"): + """ + HF determinant as a computational basis state, following + hamgen.get_initial_state: the lowest n_occ spin orbitals are occupied, JW + stores that occupation directly, BK stores (encoder_bk @ occ) mod 2. The + occupation vector is packed MSB-first, matching the kron order in + pauli_string_matrix, so qubit 0 is Pauli-string position 0. + + n_occ comes from metadata, same key as Julia trotter_expts.jl line 44. + """ + n = len(terms[0][1]) + key = "number of active, occupied, single-occupancy orbitals" + if key not in metadata: + raise KeyError( + f"HF state requires metadata key '{key}' (matches Julia). " + f"Refusing to guess n_occ.") + n_occ = int(metadata[key]) + + occ = np.zeros(n, dtype=int) + occ[0:n_occ] = 1 + + m = mapping.lower() + if m in ("jw", "jordan-wigner"): + occ_qubit = occ + elif m in ("bk", "bravyi-kitaev"): + occ_qubit = (_encoder_bk(n) @ occ) % 2 + else: + raise ValueError(f"unknown fermion-to-qubit mapping {mapping!r}") + + idx = sum(int(occ_qubit[i]) << (n - 1 - i) for i in range(n)) + psi = np.zeros(2 ** n, dtype=complex) + psi[idx] = 1.0 + return psi + + +# --------------------------------------------------------------------------- +# Term ordering +# +# Trotter error depends strongly on term order, so it is isolated in one +# swappable function. An ordering takes and returns a list of +# (coeff, pauli_string) pairs, already normalized, pi-scaled and identity-free: +# +# mats = make_qpe_mats(terms, normalization, ordering=my_ordering) +# --------------------------------------------------------------------------- + +def order_ascending_lex(terms): + """ + Ascending signed coefficient, ties broken by ascending lexicographic Pauli + string. The direction matches Julia's sort!(H_terms, by = x -> x[1]); the + tie-break is an addition, since Julia's bare sort leaves equal coefficients + (common among symmetry-related terms) in an unspecified order. + """ + return sorted(terms, key=lambda t: (t[0], t[1])) + + +# --------------------------------------------------------------------------- +# QPE Trotter terms (Julia-matching build_hamiltonian_terms: +# coeff = (c/normalization)*pi, identity dropped, then ordered) +# --------------------------------------------------------------------------- + +def make_qpe_mats(terms, normalization, ordering=order_ascending_lex): + """Drop the identity, rescale to pi*(c/normalization), order, build matrices.""" + n = len(terms[0][1]) + id_str = "I" * n + scaled = [((c / normalization) * np.pi, ps) + for c, ps in terms if ps != id_str] + scaled = ordering(scaled) + return [(c, pauli_string_matrix(ps)) for c, ps in scaled] + + +def mats_to_sparse(mats, dim): + """ + Sum (coeff * P) into one sparse Hermitian matrix -- the same operator that + generates the Trotter evolution, so both states share a generator and no + global phase appears. Forming it densely enough is fine at <= 12 qubits. + """ + H = coo_matrix((dim, dim), dtype=complex).tocsr() + for c, P in mats: + H = H + c * P + return H + + +def apply_rotation(P, coeff_dt, psi): + # exp(-i*coeff_dt*P)|psi> = cos(coeff_dt)|psi> - i sin(coeff_dt) P|psi> + # Julia: apply_pauli_rotation!(psi, P, coeff, dt) with theta = coeff*dt. + return np.cos(coeff_dt) * psi - 1j * np.sin(coeff_dt) * (P @ psi) + + +# --------------------------------------------------------------------------- +# Trotter state vector evolution (single vector, not full unitary). +# These mirror Julia statevector_simulators.jl term for term. +# --------------------------------------------------------------------------- + +def trotter1_state(mats, psi0, dt, n_steps): + """Julia first_order_trotter_statevec.""" + psi = psi0.copy() + for _ in range(n_steps): + for c, P in mats: + psi = apply_rotation(P, c * dt, psi) + return psi + + +def _s2_step(mats, psi, dt): + """One Strang step: 1..m-1 at dt/2, m at dt, m-1..1 at dt/2.""" + for c, P in mats[:-1]: + psi = apply_rotation(P, c * dt / 2, psi) + c_l, P_l = mats[-1] + psi = apply_rotation(P_l, c_l * dt, psi) + for c, P in reversed(mats[:-1]): + psi = apply_rotation(P, c * dt / 2, psi) + return psi + + +def trotter2_state(mats, psi0, dt, n_steps): + """Julia second_order_trotter_statevec.""" + psi = psi0.copy() + for _ in range(n_steps): + psi = _s2_step(mats, psi, dt) + return psi + + +def trotter4_state(mats, psi0, dt, n_steps): + """Julia fourth_order_trotter_statevec: S2(p dt)^2 S2((1-4p)dt) S2(p dt)^2.""" + p = 1.0 / (4.0 - 4.0**(1.0/3.0)) + psi = psi0.copy() + for _ in range(n_steps): + psi = _s2_step(mats, psi, p*dt) + psi = _s2_step(mats, psi, p*dt) + psi = _s2_step(mats, psi, (1-4*p)*dt) + psi = _s2_step(mats, psi, p*dt) + psi = _s2_step(mats, psi, p*dt) + return psi + + +# --------------------------------------------------------------------------- +# Find .dat files +# --------------------------------------------------------------------------- + +_PAT = re.compile(r"^(?P.+)_as-(?P\d{3})-(?P\d{3})_(?P[a-zA-Z]+)\.dat$") +_L_PAT = re.compile(r"_(?P\d+\.\d+)_") +_MOL_PAT = re.compile(r"^(?P[A-Za-z]+(?:-[A-Za-z]+)?)_") + +LIBRARY_MOLECULES = { + "H-H","He-H","He-He","Li-H","Li-Li", + "Be-H","Be-Be","B-H","B-B", + # monatomic systems, stub '_atom_' -- no bond length + "H","He","Li","Be","B","C","N","O","F","Ne", +} + + +def find_dat_files(root, molecule, basis, mappings, max_qubits, L_min, L_max, active=None): + results = [] + for p in sorted(Path(root).rglob("*.dat")): + m = _PAT.fullmatch(p.name) + if not m: + continue + n_q = int(m.group("occ")) + int(m.group("vac")) + if n_q > max_qubits: + continue + if basis and basis.lower() not in p.name.lower(): + continue + active_str = f"{m.group('occ')}-{m.group('vac')}" + if active and active_str != active: + continue + if mappings and m.group("mapping").lower() not in mappings: + continue + lm = _L_PAT.search(m.group("stub")) + mm = _MOL_PAT.match(m.group("stub")) + mol = mm.group("mol") if mm else "unknown" + if molecule and mol.lower() != molecule.lower(): + continue + if not molecule and mol not in LIBRARY_MOLECULES: + continue + # Monatomic systems have no bond length. nan sorts, formats with + # .4f, survives the L window (nan comparisons are False) and + # round-trips through the CSV as 'nan', so the resume key still + # matches -- none of which None would do. + L_val = float(lm.group("L")) if lm else float("nan") + if L_min is not None and L_val < L_min: + continue + if L_max is not None and L_val > L_max: + continue + results.append({ + "path" : p, + "molecule": mol, + "L" : L_val, + "basis" : m.group("stub").split("_")[-1], + "active" : f"{m.group('occ')}-{m.group('vac')}", + "mapping" : m.group("mapping").lower(), + "n_qubits": n_q, + }) + results.sort(key=lambda x: (x["molecule"], x["basis"], x["active"], x["L"])) + return results + + +def subsample_L(files, n_L): + """ + Keep at most n_L bond lengths per (molecule, basis, mapping, active) family, + evenly + spaced over the sorted L range with both endpoints always kept, so the + near-equilibrium region and the dissociation tail are both represented. + n_L=None -> no subsampling. + """ + if n_L is None: + return files + from collections import defaultdict + groups = defaultdict(list) + for f in files: + groups[(f["molecule"], f["basis"], f["mapping"], f["active"])].append(f) + + kept = [] + for key, g in groups.items(): + g = sorted(g, key=lambda x: x["L"]) + m = len(g) + if m <= n_L: + kept.extend(g) + continue + # evenly spaced indices over [0, m-1], inclusive of both endpoints + idx = sorted(set(int(round(i)) for i in np.linspace(0, m - 1, n_L))) + kept.extend(g[i] for i in idx) + kept.sort(key=lambda x: (x["molecule"], x["basis"], x["active"], x["L"])) + return kept + + +# --------------------------------------------------------------------------- +# CSV fields +# --------------------------------------------------------------------------- + +CSV_FIELDS = [ + "molecule", "L", "basis", "active", "mapping", "n_qubits", + "T", "n_steps", "total_steps", "delta_t", "dt_norm", "order", + "err", # state error ||psi_trotter - psi_exact|| (expm reference) + "seconds", # wall time for this row + "one_norm", "normalization", +] + + +# --------------------------------------------------------------------------- +# Provenance +# --------------------------------------------------------------------------- + +def provenance_lines(args, basis_tag, mapping_tag): + """ + Conditions that produced the rows, written as leading '#' comment lines so + the CSV is self-documenting. A challenger comparing a new Trotter technique + must match all of these; only then is a lower `err` a real improvement. + Load the data with pandas.read_csv(path, comment='#'). + """ + return [ + "BASELINE: Trotter state error for QPE Hamiltonian simulation.", + "", + "metric : err = || psi_trotter - psi_exact ||_2", + "initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW)", + "reference : scipy expm_multiply, exp(-i H T) psi0", + "generator : H_terms = pi * (H - shift*I) / normalization,", + " identity term excluded", + "normalization : 2 * max(1, one_norm - |shift|) [Julia " + "hamiltonian_utils.jl]", + "term ordering : ascending signed coefficient, ties broken by ascending", + " lexicographic Pauli string (deterministic; the", + " ascending direction follows Julia, the tie-break is an", + " addition)", + "delta_t : 1 / n_steps, where n_steps is PER U and", + " U = exp(-i H_terms) is one unit of evolution", + "total_steps : T / delta_t = T * n_steps", + "dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever", + " the shifted one-norm is at least 1, which fixes the", + " dimensionless step size across systems", + "T : swept, identical for every Hamiltonian. NOT derived", + " from any per-molecule circuit-depth table; it is an", + " independent axis of the study.", + f"mapping : {mapping_tag} (HF determinant encoded per mapping:", + " JW stores the occupation directly, BK stores", + " (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state)", + f"basis : {basis_tag}", + f"active space : {args.active if args.active else 'all'}", + f"T swept : {args.T_values}", + f"n_steps swept : {args.n_steps} (delta_t = " + f"{', '.join(str(round(1.0/int(s), 6)) for s in args.n_steps.split(','))})", + f"orders : {args.order}", + f"bond lengths : {args.n_L if args.n_L else 'all'} per active space, " + "evenly spaced over the sorted L range (deterministic)", + "", + "Generated by compute_trotter_state_error.py.", + ] + + +# --------------------------------------------------------------------------- +# Main +# --------------------------------------------------------------------------- + +def run(args): + n_steps_list = [int(s) for s in args.n_steps.split(",")] + T_list = [int(t) for t in args.T_values.split(",")] + mappings = [m.strip().lower() for m in args.mapping.split(",")] + bad_map = sorted(set(mappings) - {"jw", "bk"}) + if bad_map: + print(f"ERROR: unsupported mappings {bad_map}; use jw, bk, or jw,bk.") + sys.exit(1) + orders = [int(o) for o in args.order.split(",")] + invalid = sorted(set(orders) - {1, 2, 4}) + if invalid: + print(f"ERROR: unsupported Trotter orders {invalid}; use 1, 2, or 4.") + sys.exit(1) + out_dir = Path(args.out_dir) + out_dir.mkdir(parents=True, exist_ok=True) + + if any(s <= 0 for s in n_steps_list): + print("ERROR: all n_steps must be positive.") + sys.exit(1) + if any(t <= 0 for t in T_list): + print("ERROR: all T must be positive.") + sys.exit(1) + + molecules = [args.molecule] if args.molecule else sorted(LIBRARY_MOLECULES) + + print(f"T swept : {T_list} (same for every Hamiltonian)") + print(f"n_steps/U : {n_steps_list} -> delta_t = " + f"{[round(1.0/n, 6) for n in n_steps_list]} (same for every " + f"active space)") + print(f"Orders : {orders}") + print(f"Mappings : {mappings}") + print() + print(" total Trotter steps = T / delta_t:") + hdr = " " + "T".rjust(8) + "".join( + f"{'dt=' + str(round(1.0/n, 6)):>16}" for n in n_steps_list) + print(hdr) + for T in T_list: + print(" " + f"{T:>8}" + "".join(f"{T*n:>16,}" for n in n_steps_list)) + print() + print(f"rows/Ham : {len(T_list)*len(n_steps_list)*len(orders)}") + print(f"Max qubits: {args.max_qubits}") + print(f"Molecules : {molecules}") + print(f"Output dir: {out_dir}\n") + + for molecule in molecules: + print(f"\n{'='*60}") + print(f"Molecule: {molecule}") + print(f"{'='*60}") + run_molecule(args, molecule, T_list, n_steps_list, orders, mappings, out_dir) + + print(f"\nAll done. CSVs saved under {out_dir}///") + + +def run_molecule(args, molecule, T_list, n_steps_list, orders, mappings, out_root): + """ + Find every .dat for this molecule, then split by (basis, mapping) and write + one CSV per combination under out_root///. Each CSV holds a + single basis and a single mapping, so its provenance header describes + exactly its own contents. + """ + files = find_dat_files( + args.root, molecule, args.basis, mappings, + args.max_qubits, args.L_min, args.L_max, args.active + ) + if not files: + print(f" No .dat files found for {molecule}.") + return + + n_found = len(files) + files = subsample_L(files, args.n_L) + if args.n_L is not None: + print(f"Found {n_found} files; kept {len(files)} after L subsample " + f"(<= {args.n_L} per basis/mapping/active space)\n") + else: + print(f"Found {len(files)} files\n") + + from collections import defaultdict + groups = defaultdict(list) + for f in files: + groups[(f["basis"], f["mapping"])].append(f) + + for basis, mapping in sorted(groups): + out_csv = out_root / basis / mapping / f"state_errors_{molecule}.csv" + out_csv.parent.mkdir(parents=True, exist_ok=True) + print(f"--- {molecule} basis={basis} mapping={mapping} " + f"({len(groups[(basis, mapping)])} files) -> {out_csv}") + run_group(args, molecule, basis, mapping, groups[(basis, mapping)], + T_list, n_steps_list, orders, out_csv) + + +def run_group(args, molecule, basis_tag, mapping_tag, files, + T_list, n_steps_list, orders, out_csv): + existing = set() + if out_csv.exists(): + with open(out_csv) as f: + # skip the leading '#' provenance lines before the column header + reader = csv.DictReader(line for line in f if not line.startswith("#")) + existing_fields = reader.fieldnames or [] + if set(existing_fields) != set(CSV_FIELDS): + print("WARNING: existing CSV has different columns - starting fresh.") + out_csv.unlink() + else: + for row in reader: + key = (row["molecule"], row["L"], row["basis"], + row["active"], row["mapping"], + row["T"], row["n_steps"], row["order"]) + existing.add(key) + print(f"Resuming - {len(existing)} existing rows found.\n") + + write_header = not out_csv.exists() + out_f = open(out_csv, "a", newline="") + writer = csv.DictWriter(out_f, fieldnames=CSV_FIELDS) + if write_header: + for line in provenance_lines(args, basis_tag, mapping_tag): + out_f.write(f"# {line}\n") + writer.writeheader() + + processed = skipped = 0 + fn_map = {1: trotter1_state, 2: trotter2_state, 4: trotter4_state} + + for info in files: + mol = info["molecule"] + L = info["L"] + basis = info["basis"] + active = info["active"] + mapping = info["mapping"] + n_qubits = info["n_qubits"] + dim = 2 ** n_qubits + + all_done = all( + (mol, str(L), basis, active, mapping, + str(T), str(s), str(o)) in existing + for T in T_list for s in n_steps_list for o in orders + ) + if all_done: + skipped += 1 + continue + + print(f"\n[{processed+skipped+1}/{len(files)}] " + f"{mol} L={L:.4f} {active} {n_qubits}q") + + try: + meta, terms = parse_dat(info["path"]) + shift, normalization, one_norm = normalize_hamiltonian(terms, meta) + + if one_norm <= 0: + print(f" WARNING: one_norm={one_norm} - skipping") + skipped += 1 + continue + + psi0 = hf_state(meta, terms, mapping) + + mats = make_qpe_mats(terms, normalization, + ordering=order_ascending_lex) + print(f" one_norm={one_norm:.4f} norm={normalization:.4f}" + f" n_terms={len(mats)}") + + # Same operator as the Trotter steps: assembled once per + # Hamiltonian, exponentiated once per T below. + H_mats = mats_to_sparse(mats, dim) + l1 = sum(abs(c) for c, _ in mats) + print(f" dt_norm at delta_t=1 is {l1:.6f}" + f"{' (= pi/2)' if abs(l1 - np.pi/2) < 1e-9 else ''}") + + except Exception as e: + print(f" ERROR: {e}") + skipped += 1 + continue + + for T in T_list: + # Skip the reference entirely if every row at this T is already in + # the CSV -- expm_multiply is the expensive part of a resumed run. + if all((mol, str(L), basis, active, mapping, + str(T), str(s), str(o)) in existing + for s in n_steps_list for o in orders): + continue + try: + psi_exact = expm_multiply(-1j * float(T) * H_mats, psi0) + except Exception as e: + print(f" ERROR building reference at T={T}: {e}") + continue + + for order in orders: + fn = fn_map[order] + for n_steps in n_steps_list: + key = (mol, str(L), basis, active, mapping, + str(T), str(n_steps), str(order)) + if key in existing: + continue + try: + delta_t = 1.0 / n_steps + total_steps = T * n_steps # both powers of 2: exact + dt_norm = delta_t * l1 + t0 = time.time() + # NO global phase: both states share the generator. + psi_tr = fn(mats, psi0, delta_t, total_steps) + err = float(np.linalg.norm(psi_tr - psi_exact)) + elapsed = time.time() - t0 + + writer.writerow({ + "molecule" : mol, + "L" : L, + "basis" : basis, + "active" : active, + "mapping" : mapping, + "n_qubits" : n_qubits, + "T" : T, + "n_steps" : n_steps, + "total_steps" : total_steps, + "delta_t" : delta_t, + "dt_norm" : dt_norm, + "order" : order, + "err" : err, + "seconds" : round(elapsed, 3), + "one_norm" : one_norm, + "normalization" : normalization, + }) + out_f.flush() + + print(f" order={order} T={T:<6d} " + f"n_steps/U={n_steps:4d} dt={delta_t:.4g} " + f"total={total_steps:8d} err={err:.3e} " + f"({elapsed:.1f}s)") + + except Exception as e: + print(f" ERROR order={order} n_steps={n_steps}: {e}") + + processed += 1 + + out_f.close() + print(f"\nDone. {processed} processed, {skipped} skipped -> {out_csv.name}") + + +def parse_args(): + ap = argparse.ArgumentParser( + description="Compute Trotter state vector errors over a grid of " + "evolution times T and step sizes delta_t." + ) + ap.add_argument("root", help="Library root e.g. library/") + ap.add_argument("--out-dir", default="state_errors", dest="out_dir") + ap.add_argument("--molecule", default=None, help="Single molecule (default: all 9 library molecules)") + ap.add_argument("--basis", default=None, + help="hgbs-5 or sto-6g (default: all bases)") + ap.add_argument("--active", default=None, + help="filter to one active space, e.g. 004-008 " + "(default: all active spaces)") + ap.add_argument("--mapping", default="jw,bk", + help="Fermion-to-qubit mappings to include: jw, bk, or " + "jw,bk (default: both). Both land in one CSV, " + "distinguished by the mapping column.") + ap.add_argument("--T", default="64,256,512", dest="T_values", + help="Total evolution times to sweep, in applications of " + "U = exp(-i H_terms) (default: 64,256,512, i.e. " + "2^6, 2^8, 2^9). The same values are used for every " + "Hamiltonian; T is an independent axis of the study, " + "not a per-molecule property.") + ap.add_argument("--n-steps", default="1,2,4", dest="n_steps", + help="Trotter steps PER U, where U = exp(-i H_terms) is " + "one unit of evolution (default: 1,2,4, i.e. " + "delta_t = 1, 1/2, 1/4). delta_t = 1/n_steps, so it " + "is identical across active spaces. Total steps for " + "a row is T*n_steps = T/delta_t, which sets the cost.") + ap.add_argument("--order", default="1,2,4") + ap.add_argument("--max-qubits", type=int, default=12, dest="max_qubits") + ap.add_argument("--L-min", type=float, default=None, dest="L_min") + ap.add_argument("--L-max", type=float, default=None, dest="L_max") + ap.add_argument("--n-L", type=int, default=None, dest="n_L", + help="Subsample to at most this many bond lengths per " + "active space, evenly spaced over the L range " + "(endpoints always kept). Default: use all L.") + return ap.parse_args() + + +if __name__ == "__main__": + run(parse_args()) \ No newline at end of file diff --git a/baseline/plot_state_errors.py b/baseline/plot_state_errors.py new file mode 100644 index 00000000..8ceac312 --- /dev/null +++ b/baseline/plot_state_errors.py @@ -0,0 +1,204 @@ +#!/usr/bin/env python3 +""" +plot_state_errors.py +-------------------- +Trotter state error from compute_trotter_state_error.py, one 3x3 grid per +molecule per evolution time T. + +Grid layout, for a single (molecule, basis, mapping, T): + columns = Trotter order (1, 2, 4) + rows = n_steps per U, i.e. delta_t = 1/n_steps + x axis = qubit count, annotated with the active space + y axis = state error, log scale + lines = bond length L (single atoms have none and plot as one "atom" line) + +T is now a swept axis rather than a per-Hamiltonian lookup, so it is constant +across a figure and named in the title instead of on the x axis. Basis and +mapping are read from the data, not the path. + +Takes either one CSV or a // directory, in which case every +state_errors_*.csv in it is plotted, giving n_molecules x n_T figures. + +Usage: + python plot_state_errors.py state_errors/hgbs-5/jw + python plot_state_errors.py state_errors/hgbs-5/jw --T 1024 + python plot_state_errors.py state_errors/hgbs-5/jw/state_errors_Li-Li.csv + python plot_state_errors.py --orders 2,4 --n-steps 1,2 --cmap plasma +""" + +import argparse +from pathlib import Path + +import matplotlib +matplotlib.use("Agg") +import matplotlib.pyplot as plt +import matplotlib.ticker as ticker +import numpy as np +import pandas as pd + + +def L_label(v): + """Bond length as a stable group key; single atoms carry no L.""" + return "atom" if pd.isna(v) else f"L={v:g}" + + +def one_figure(df, molecule, basis, mapping, T, orders, steps, args): + qubits = sorted(int(q) for q in df["n_qubits"].unique()) + keys = sorted(df["Lkey"].unique(), + key=lambda s: (s == "atom", + float(s[2:]) if s != "atom" else 0.0)) + active_of = (df.drop_duplicates("n_qubits") + .set_index("n_qubits")["active"].to_dict()) + + cmap = plt.get_cmap(args.cmap) + colors = {k: cmap(i / max(1, len(keys) - 1)) for i, k in enumerate(keys)} + + nrow, ncol = len(steps), len(orders) + fig, axes = plt.subplots(nrow, ncol, figsize=(4.5 * ncol, 3.6 * nrow), + sharex=True, sharey=True, squeeze=False) + + for r, ns in enumerate(steps): + for c, order in enumerate(orders): + ax = axes[r][c] + sub = df[(df["n_steps"] == ns) & (df["order"] == order)] + + for k in keys: + s = sub[sub["Lkey"] == k].sort_values("n_qubits") + if s.empty: + continue + ax.plot(s["n_qubits"], s["err"], marker="o", ms=4, lw=1.3, + color=colors[k], label=k) + + if args.logx: + ax.set_xscale("log") + ax.set_yscale("log") + ax.grid(True, which="both", alpha=0.25, lw=0.5) + + if r == 0: + ax.set_title(f"order {order}", fontsize=12) + + # n_steps is PER U; the meaningful step size is delta_t = 1/n_steps + # and total_steps = T/delta_t sets the cost. dt_norm = delta_t*sum|c| + # is the DIMENSIONLESS step, and it is only constant across active + # spaces where the shifted one-norm exceeds 1. Below that, + # normalization clamps to 2 and dt_norm tracks lambda instead, so + # the panel's Hamiltonians are not taking the same step in units of + # ||H||. Showing the spread makes that visible rather than implicit. + dt = 1.0 / ns + note = (f"$n_{{steps}}/U$ = {ns}\n$\\Delta t$ = {dt:g}\n" + f"steps = {int(T * ns):,}") + if "dt_norm" in sub.columns and not sub.empty: + lo, hi = sub["dt_norm"].min(), sub["dt_norm"].max() + # note += ("\n$\\Delta t\\,\\Sigma|c|$ = " + # + (f"{lo:.3f}" if hi - lo < 1e-9 + # else f"{lo:.3f}-{hi:.3f}")) + ax.text(0.42, 0.26, note, + transform=ax.transAxes, fontsize=9.5, va="top", ha="left", + bbox=dict(fc="white", ec="0.6", alpha=0.9, + boxstyle="round,pad=0.3")) + + if c == 0: + ax.set_ylabel("state error\n" + r"$\|\psi_{trot}-\psi_{exact}\|$", fontsize=11) + + ax.set_xticks(qubits) + ax.set_xticklabels([str(q) for q in qubits], fontsize=11) + if args.logx: + ax.xaxis.set_minor_locator(ticker.NullLocator()) + ax.xaxis.set_major_formatter(ticker.ScalarFormatter()) + if r == nrow - 1: + ax.set_xlabel("(qubits, active space)") + ax.set_xticklabels( + [f"{q}\n{active_of.get(q, '')}" for q in qubits], + fontsize=10) + + fig.suptitle(f"Trotter state error {molecule} {basis} " + f"{mapping.upper()} T = {T:,}", fontsize=13, y=0.94) + + handles, labels = axes[0][0].get_legend_handles_labels() + if handles: + fig.legend(handles, labels, title="bond length", loc="upper center", + bbox_to_anchor=(0.5, 0.885), ncol=min(len(labels), 10), + fontsize=10, title_fontsize=11, frameon=True) + + top = 1.0 - (0.9 / (2.2 * nrow)) + fig.tight_layout(rect=[0, 0, 1, top]) + return fig + + +def main(): + ap = argparse.ArgumentParser( + description=__doc__, formatter_class=argparse.RawDescriptionHelpFormatter) + ap.add_argument("source", help="a // directory, or one CSV") + ap.add_argument("--out-dir", default=None, + help="where to write PNGs (default: alongside each CSV)") + ap.add_argument("--T", default=None, dest="T_values", + help="comma-separated T to plot (default: all present)") + ap.add_argument("--orders", default=None, + help="comma-separated orders (default: all present)") + ap.add_argument("--n-steps", default=None, dest="n_steps", + help="comma-separated n_steps per U (default: all present)") + ap.add_argument("--logx", action="store_true", + help="log-scale the qubit axis. Off by default: 4-12 qubits " + "is under half a decade and no power law in qubit " + "count is expected, so it changes little.") + ap.add_argument("--cmap", default="viridis") + args = ap.parse_args() + + src = Path(args.source) + csvs = sorted(src.glob("state_errors_*.csv")) if src.is_dir() else [src] + if not csvs: + raise SystemExit(f"no state_errors_*.csv in {src}") + + n_fig = 0 + for path in csvs: + df = pd.read_csv(path, comment="#") + if df.empty: + print(f" {path.name}: empty, skipped") + continue + df["Lkey"] = df["L"].map(L_label) + + orders = ([int(o) for o in args.orders.split(",")] if args.orders + else sorted(int(o) for o in df["order"].unique())) + steps = ([int(s) for s in args.n_steps.split(",")] if args.n_steps + else sorted(int(s) for s in df["n_steps"].unique())) + Ts = ([int(t) for t in args.T_values.split(",")] if args.T_values + else sorted(int(t) for t in df["T"].unique())) + + df = df[df["order"].isin(orders) & df["n_steps"].isin(steps)] + if df.empty: + print(f" {path.name}: no rows match the requested orders/n_steps") + continue + + molecule = df["molecule"].iloc[0] + basis = df["basis"].iloc[0] + mapping = df["mapping"].iloc[0] + out_dir = Path(args.out_dir) if args.out_dir else path.parent + out_dir.mkdir(parents=True, exist_ok=True) + + for T in Ts: + d = df[df["T"] == T] + if d.empty: + continue + fig = one_figure(d, molecule, basis, mapping, T, orders, steps, args) + out = out_dir / (f"state_errors_{molecule}_{basis}_{mapping}" + f"_T{T}.png") + fig.savefig(out, dpi=150, bbox_inches="tight") + plt.close(fig) + n_fig += 1 + msg = (f"wrote {out} ({len(d)} rows, {d['Lkey'].nunique()} L, " + f"qubits {sorted(int(q) for q in d['n_qubits'].unique())})") + if "dt_norm" in d.columns: + at1 = d[d["n_steps"] == d["n_steps"].min()]["dt_norm"] + if not at1.empty and at1.max() - at1.min() > 1e-9: + msg += (f"\n NOTE dt_norm spans {at1.min():.3f}-" + f"{at1.max():.3f} at the coarsest step: active " + f"spaces are NOT taking the same dimensionless " + f"step (one-norm clamp)") + print(msg) + + print(f"\n{n_fig} figures written.") + + +if __name__ == "__main__": + main() diff --git a/baseline/plot_state_errors_by_molecule.py b/baseline/plot_state_errors_by_molecule.py new file mode 100644 index 00000000..ccd94966 --- /dev/null +++ b/baseline/plot_state_errors_by_molecule.py @@ -0,0 +1,291 @@ +#!/usr/bin/env python3 +""" +plot_state_errors_by_molecule.py +-------------------------------- +State error across the whole library, one panel per molecule. + +Grid layout, for a single (basis, mapping, T, order, delta_t): + one panel per molecule, 3 columns + x axis = active space (qubit count as the position, active space as label) + y axis = state error, log scale + colour = bond length as a fraction of equilibrium, L / L_eq + +Because L_min = L_min_frac * L_eq, absolute bond lengths are not comparable +between molecules -- Li-Li's 1.60 A and H-H's 0.38 A are the same point in the +sweep. Colour therefore keys on L / L_eq, recovered as +L_min_frac * L / min(L), which is the same scale in every panel. A colourbar +replaces a per-molecule legend for the same reason. + +Panels are grouped by period, taken from the heaviest element in the species, +and each period gets its own rows rather than running into the next. With 3 +columns the nine library diatomics divide exactly: H-H, He-H, He-He across the +first row, then the six Li/Be/B species across two more. --no-period-rows packs +them continuously instead. + +Complements plot_state_errors.py, which fixes the molecule and grids over order +and delta_t. Here order and delta_t are fixed and the grid is molecules, so the +default invocation gives one figure per T -- three figures for three T. + +Single atoms have no bond length; they are dropped with a note, since the +L / L_eq colour axis is meaningless for them. + +Usage: + python plot_state_errors_by_molecule.py state_errors/hgbs-5/jw + python plot_state_errors_by_molecule.py --order 4 --n-steps 4 + python plot_state_errors_by_molecule.py --T 512 --out-dir figs + python plot_state_errors_by_molecule.py --order 1,2,4 --n-steps 1,2,4 + + + python plot_state_errors_by_molecule.py state_errors/hgbs-5/jw --out-dir plots/active_space_vs_state_error_all_molecule_hgbs_jw + python plot_state_errors_by_molecule.py state_errors/hgbs-5/bk --out-dir plots/active_space_vs_state_error_all_molecule_hgbs_bk +""" + +import argparse +from pathlib import Path + +import matplotlib +matplotlib.use("Agg") +import matplotlib.pyplot as plt +import numpy as np +import pandas as pd +from matplotlib.cm import ScalarMappable +from matplotlib.colors import Normalize + +# the sweep order used by build_config_L_sweep.py +DEFAULT_MOLECULES = ["H-H", "He-H", "He-He", "Li-H", "Li-Li", + "Be-H", "Be-Be", "B-H", "B-B"] + +ELEMENT_PERIOD = {"H": 1, "He": 1, + "Li": 2, "Be": 2, "B": 2, "C": 2, "N": 2, "O": 2, + "F": 2, "Ne": 2, + "Na": 3, "Mg": 3, "Al": 3, "Si": 3, "P": 3, "S": 3, + "Cl": 3, "Ar": 3} + + +def species_period(name): + """ + Period of a species, taken as the heaviest constituent: Li-H is period 2 + because the chemistry is set by the Li. Bare symbols (single atoms) work + unchanged. Unknown elements sort last rather than raising. + """ + return max(ELEMENT_PERIOD.get(part, 99) for part in name.split("-")) + + +def period_layout(molecules, ncol): + """ + Arrange panels so each period occupies whole rows, padding with blanks + rather than letting one period run into the next. Returns the padded slot + list (None for a blank) and a list of (period, first_row, last_row) bands. + + For the nine library diatomics this is exact with ncol=3: period 1 is + H-H, He-H, He-He (one row) and period 2 is the six Li/Be/B species (two). + """ + from itertools import groupby + slots, bands = [], [] + for period, grp in groupby(molecules, key=species_period): + grp = list(grp) + first_row = len(slots) // ncol + slots.extend(grp) + while len(slots) % ncol: + slots.append(None) + bands.append((period, first_row, len(slots) // ncol - 1)) + return slots, bands + + +def load(source): + """Concatenate every state_errors_*.csv in a directory, or read one CSV.""" + p = Path(source) + if p.is_dir(): + files = sorted(p.glob("state_errors_*.csv")) + if not files: + raise SystemExit(f"no state_errors_*.csv in {p}") + frames = [] + for f in files: + d = pd.read_csv(f, comment="#") + if not d.empty: + frames.append(d) + if not frames: + raise SystemExit(f"every CSV in {p} was empty") + print(f"read {len(files)} CSVs from {p}") + return pd.concat(frames, ignore_index=True) + return pd.read_csv(p, comment="#") + + +def one_figure(df, molecules, basis, mapping, T, order, ns, args, norm, cmap): + ncol = args.ncol + if args.no_period_rows: + slots, bands = list(molecules), [] + else: + slots, bands = period_layout(molecules, ncol) + nrow = int(np.ceil(len(slots) / ncol)) + fig, axes = plt.subplots(nrow, ncol, figsize=(4.2 * ncol, 3.4 * nrow), + squeeze=False, sharey=args.sharey, + layout="constrained") + + for idx, mol in enumerate(slots): + ax = axes[idx // ncol][idx % ncol] + if mol is None: + ax.axis("off") + continue + d = df[df["molecule"] == mol] + if d.empty: + ax.set_title(f"{mol} (no data)", fontsize=10, color="0.5") + ax.set_xticks([]) + ax.set_yticks([]) + continue + + # active space position on x, ordered by qubit count + spaces = (d.drop_duplicates("active") + .sort_values("n_qubits")[["active", "n_qubits"]] + .values.tolist()) + xpos = {a: i for i, (a, q) in enumerate(spaces)} + + for frac, g in d.groupby("L_frac"): + g = g.copy() + g["x"] = g["active"].map(xpos) + g = g.sort_values("x") + ax.plot(g["x"], g["err"], marker="o", ms=4, lw=1.3, + color=cmap(norm(frac))) + + ax.set_yscale("log") + ax.grid(True, which="both", alpha=0.25, lw=0.5) + ax.set_title(mol, fontsize=11) + ax.set_xticks(range(len(spaces))) + ax.set_xticklabels([f"{a}\n{q}q" for a, q in spaces], fontsize=8) + if idx % ncol == 0: + ax.set_ylabel("state error\n" + r"$\|\psi_{trot}-\psi_{exact}\|$", fontsize=10) + if idx // ncol == nrow - 1: + ax.set_xlabel("active space", fontsize=10) + + for j in range(len(slots), nrow * ncol): + axes[j // ncol][j % ncol].axis("off") + + # one label per period band, on the left margin of its first row + for period, first_row, last_row in bands: + mid = axes[(first_row + last_row) // 2][0] + mid.annotate(f"period {period}", xy=(-0.28, 0.5), + xycoords="axes fraction", rotation=90, + va="center", ha="center", fontsize=12, color="0.35") + + fig.suptitle(f"Trotter state error {basis} {mapping.upper()} " + f"T = {T:,} order {order} " + f"$\\Delta t$ = {1.0/ns:g} ({T*ns:,} steps)", + fontsize=13) + + sm = ScalarMappable(norm=norm, cmap=cmap) + sm.set_array([]) + cbar = fig.colorbar(sm, ax=axes.ravel().tolist(), fraction=0.02, pad=0.02) + cbar.set_label(r"bond length $L / L_{eq}$", fontsize=10) + return fig + + +def main(): + ap = argparse.ArgumentParser( + description=__doc__, formatter_class=argparse.RawDescriptionHelpFormatter) + ap.add_argument("source", help="a // directory, or one CSV") + ap.add_argument("--out-dir", default=None, + help="where to write PNGs (default: alongside the source)") + ap.add_argument("--T", default=None, dest="T_values", + help="comma-separated T (default: all present)") + ap.add_argument("--order", default="2", + help="Trotter order; one figure per value (default: 2)") + ap.add_argument("--n-steps", default="1", dest="n_steps", + help="n_steps per U, i.e. delta_t = 1/n_steps; one figure " + "per value (default: 1, so delta_t = 1)") + ap.add_argument("--molecules", default=None, + help="comma-separated panel order " + "(default: the 9 library diatomics)") + ap.add_argument("--ncol", type=int, default=3) + ap.add_argument("--no-period-rows", action="store_true", + dest="no_period_rows", + help="pack panels continuously instead of giving each " + "period its own rows. Grouping by period is on by " + "default; with 3 columns the nine library diatomics " + "split exactly, 3 in period 1 and 6 in period 2") + ap.add_argument("--sharey", action="store_true", + help="share the y axis across panels, so error magnitudes " + "are directly comparable between molecules") + ap.add_argument("--L-min-frac", type=float, default=0.6, dest="L_min_frac", + help="the --L-min-frac used when the library was built; " + "sets the L/L_eq scale (default: 0.6)") + ap.add_argument("--cmap", default="viridis") + args = ap.parse_args() + + df = load(args.source) + + atoms = df[df["L"].isna()] + df = df[df["L"].notna()] + if df.empty: + raise SystemExit("no rows with a bond length; nothing to plot") + + # L / L_eq, comparable across molecules. L_min = L_min_frac * L_eq, so + # L / L_eq = L_min_frac * L / L_min, taken per molecule. Rounded to 3 dp + # because the .dat filenames carry L to 2 dp, and that rounding differs per + # molecule -- at 4 dp the same sweep position would split into separate + # groups. Sweep positions are 0.267 apart, so 3 dp resolves them cleanly. + df = df.copy() + df["L_frac"] = df.groupby("molecule")["L"].transform( + lambda s: args.L_min_frac * s / s.min()).round(3) + + if args.molecules: + molecules = [m.strip() for m in args.molecules.split(",")] + else: + present = set(df["molecule"].unique()) + molecules = [m for m in DEFAULT_MOLECULES if m in present] + molecules += sorted(present - set(DEFAULT_MOLECULES)) + if not args.no_period_rows: + # stable sort: period first, existing order preserved within a period + molecules.sort(key=species_period) + if not molecules: + raise SystemExit("no molecules to plot") + + Ts = ([int(t) for t in args.T_values.split(",")] if args.T_values + else sorted(int(t) for t in df["T"].unique())) + orders = [int(o) for o in args.order.split(",")] + steps = [int(s) for s in args.n_steps.split(",")] + + bases = sorted(df["basis"].unique()) + maps = sorted(df["mapping"].unique()) + if len(bases) > 1 or len(maps) > 1: + print(f"WARNING: mixed basis {bases} / mapping {maps}; point this at a " + f"single // directory") + basis, mapping = "+".join(bases), "+".join(maps) + + src = Path(args.source) + out_dir = Path(args.out_dir) if args.out_dir else ( + src if src.is_dir() else src.parent) + out_dir.mkdir(parents=True, exist_ok=True) + + norm = Normalize(vmin=df["L_frac"].min(), vmax=df["L_frac"].max()) + cmap = plt.get_cmap(args.cmap) + + n = 0 + for T in Ts: + for order in orders: + for ns in steps: + d = df[(df["T"] == T) & (df["order"] == order) + & (df["n_steps"] == ns)] + if d.empty: + print(f" no rows for T={T} order={order} n_steps={ns}") + continue + fig = one_figure(d, molecules, basis, mapping, T, order, ns, + args, norm, cmap) + out = out_dir / (f"state_errors_bymol_{basis}_{mapping}" + f"_T{T}_ord{order}_ns{ns}.png") + fig.savefig(out, dpi=150, bbox_inches="tight") + plt.close(fig) + n += 1 + print(f"wrote {out} ({len(d)} rows, " + f"{d['molecule'].nunique()} molecules, " + f"{d['L_frac'].nunique()} bond lengths)") + + print(f"\n{n} figures written.") + if not atoms.empty: + print(f"({len(atoms)} single-atom rows dropped: no bond length, so the " + f"L/L_eq colour axis does not apply. Use plot_state_errors.py " + f"for those.)") + + +if __name__ == "__main__": + main() \ No newline at end of file diff --git a/baseline/plot_state_errors_vs_T.py b/baseline/plot_state_errors_vs_T.py new file mode 100644 index 00000000..1f2bbfbf --- /dev/null +++ b/baseline/plot_state_errors_vs_T.py @@ -0,0 +1,207 @@ +#!/usr/bin/env python3 +r""" +plot_state_errors_vs_T.py +------------------------- +Trotter state error against evolution time, one 3x3 grid per molecule per +active space. + +Grid layout, for a single (molecule, basis, mapping, active space): + columns = Trotter order (1, 2, 4) + rows = n_steps per U, i.e. delta_t = 1/n_steps + x axis = evolution time T, log scale + y axis = state error, log scale + lines = bond length L (single atoms have none and plot as one "atom" line) + +Companion to plot_state_errors.py, which fixes T and puts qubit count on x. +Here the active space is fixed and T is on x, so the figure answers how error +accumulates with evolution time rather than how it varies across active spaces. + +Note that error is NOT expected to be monotonic in T at fixed delta_t: Trotter +error accumulates as a coherent sum of rotations that can partially cancel at +particular evolution times. A dip at one T is a real feature of the dynamics, +not a bad data point. + +Takes either one CSV or a // directory, in which case every +state_errors_*.csv in it is plotted, giving n_molecules x n_active_spaces +figures. + +Usage: + python plot_state_errors_vs_T.py state_errors/hgbs-5/jw + python plot_state_errors_vs_T.py state_errors/hgbs-5/jw --qubits 12 + python plot_state_errors_vs_T.py state_errors/hgbs-5/jw/state_errors_Li-Li.csv + python plot_state_errors_vs_T.py --orders 2,4 --n-steps 1,2 --out-dir figs +""" + +import argparse +from pathlib import Path + +import matplotlib +matplotlib.use("Agg") +import matplotlib.pyplot as plt +import matplotlib.ticker as ticker +import numpy as np +import pandas as pd + + +def L_label(v): + """Bond length as a stable group key; single atoms carry no L.""" + return "atom" if pd.isna(v) else f"L={v:g}" + + +def one_figure(df, molecule, basis, mapping, active, n_qubits, orders, steps, + args): + Ts = sorted(int(t) for t in df["T"].unique()) + keys = sorted(df["Lkey"].unique(), + key=lambda s: (s == "atom", + float(s[2:]) if s != "atom" else 0.0)) + + cmap = plt.get_cmap(args.cmap) + colors = {k: cmap(i / max(1, len(keys) - 1)) for i, k in enumerate(keys)} + + nrow, ncol = len(steps), len(orders) + fig, axes = plt.subplots(nrow, ncol, figsize=(4.5 * ncol, 3.6 * nrow), + sharex=True, sharey=True, squeeze=False) + + for r, ns in enumerate(steps): + for c, order in enumerate(orders): + ax = axes[r][c] + sub = df[(df["n_steps"] == ns) & (df["order"] == order)] + + for k in keys: + s = sub[sub["Lkey"] == k].sort_values("T") + if s.empty: + continue + ax.plot(s["T"], s["err"], marker="o", ms=4, lw=1.3, + color=colors[k], label=k) + + if not args.linx: + ax.set_xscale("log", base=2) + ax.set_yscale("log") + ax.grid(True, which="both", alpha=0.25, lw=0.5) + + if r == 0: + ax.set_title(f"order {order}", fontsize=12) + + # n_steps is PER U; delta_t = 1/n_steps is the step size and + # total_steps = T/delta_t is what sets the cost. total_steps + # therefore varies along x within a panel, so it is given as a + # range rather than a single number. + dt = 1.0 / ns + note = (f"$n_{{steps}}/U$ = {ns}\n$\\Delta t$ = {dt:g}") + ax.text(0.42, 0.26, note, + transform=ax.transAxes, fontsize=9.5, va="top", ha="left", + bbox=dict(fc="white", ec="0.6", alpha=0.9, + boxstyle="round,pad=0.3")) + + if c == 0: + ax.set_ylabel("state error\n" + r"$\|\psi_{trot}-\psi_{exact}\|$", fontsize=11) + + ax.set_xticks(Ts) + ax.set_xticklabels([f"{t:,}" for t in Ts], fontsize=11) + if not args.linx: + ax.xaxis.set_minor_locator(ticker.NullLocator()) + ax.xaxis.set_major_formatter(ticker.ScalarFormatter()) + if r == nrow - 1: + ax.set_xlabel("evolution time $T$ (applications of $U$)") + + fig.suptitle(f"Trotter state error vs evolution time {molecule} " + f"{basis} {mapping.upper()} {active} ({n_qubits}q)", + fontsize=13, y=0.94) + + handles, labels = axes[0][0].get_legend_handles_labels() + if handles: + fig.legend(handles, labels, title="bond length", loc="upper center", + bbox_to_anchor=(0.5, 0.885), ncol=min(len(labels), 10), + fontsize=10, title_fontsize=11, frameon=True) + + top = 1.0 - (0.9 / (2.2 * nrow)) + fig.tight_layout(rect=[0, 0, 1, top]) + return fig + + +def main(): + ap = argparse.ArgumentParser( + description=__doc__, formatter_class=argparse.RawDescriptionHelpFormatter) + ap.add_argument("source", help="a // directory, or one CSV") + ap.add_argument("--out-dir", default=None, + help="where to write PNGs (default: alongside each CSV)") + ap.add_argument("--qubits", default=None, + help="comma-separated qubit counts (default: all present, " + "one figure each)") + ap.add_argument("--active", default=None, + help="comma-separated active spaces, e.g. 004-008 " + "(default: all present)") + ap.add_argument("--T", default=None, dest="T_values", + help="comma-separated T (default: all present)") + ap.add_argument("--orders", default=None, + help="comma-separated orders (default: all present)") + ap.add_argument("--n-steps", default=None, dest="n_steps", + help="comma-separated n_steps per U (default: all present)") + ap.add_argument("--linx", action="store_true", + help="linear T axis. Default is log base 2, since T is " + "swept in powers of two.") + ap.add_argument("--cmap", default="viridis") + args = ap.parse_args() + + src = Path(args.source) + csvs = sorted(src.glob("state_errors_*.csv")) if src.is_dir() else [src] + if not csvs: + raise SystemExit(f"no state_errors_*.csv in {src}") + + n_fig = 0 + for path in csvs: + df = pd.read_csv(path, comment="#") + if df.empty: + print(f" {path.name}: empty, skipped") + continue + df["Lkey"] = df["L"].map(L_label) + + orders = ([int(o) for o in args.orders.split(",")] if args.orders + else sorted(int(o) for o in df["order"].unique())) + steps = ([int(s) for s in args.n_steps.split(",")] if args.n_steps + else sorted(int(s) for s in df["n_steps"].unique())) + + df = df[df["order"].isin(orders) & df["n_steps"].isin(steps)] + if args.T_values: + df = df[df["T"].isin([int(t) for t in args.T_values.split(",")])] + if args.qubits: + df = df[df["n_qubits"].isin( + [int(q) for q in args.qubits.split(",")])] + if args.active: + df = df[df["active"].isin( + [a.strip() for a in args.active.split(",")])] + if df.empty: + print(f" {path.name}: no rows match the requested filters") + continue + + molecule = df["molecule"].iloc[0] + basis = df["basis"].iloc[0] + mapping = df["mapping"].iloc[0] + out_dir = Path(args.out_dir) if args.out_dir else path.parent + out_dir.mkdir(parents=True, exist_ok=True) + + spaces = (df.drop_duplicates("active") + .sort_values("n_qubits")[["active", "n_qubits"]] + .values.tolist()) + for active, n_qubits in spaces: + d = df[df["active"] == active] + n_T = d["T"].nunique() + if n_T < 2: + print(f" {molecule} {active}: only {n_T} T value, skipped") + continue + fig = one_figure(d, molecule, basis, mapping, active, + int(n_qubits), orders, steps, args) + out = out_dir / (f"state_errors_vsT_{molecule}_{basis}_{mapping}" + f"_as{active}.png") + fig.savefig(out, dpi=150, bbox_inches="tight") + plt.close(fig) + n_fig += 1 + print(f"wrote {out} ({len(d)} rows, {d['Lkey'].nunique()} L, " + f"T {sorted(int(t) for t in d['T'].unique())})") + + print(f"\n{n_fig} figures written.") + + +if __name__ == "__main__": + main() diff --git a/baseline/plots/T_vs_state_error_fixed_as_hgbs_jw/state_errors_vsT_Li-Li_hgbs-5_jw_as002-002.png b/baseline/plots/T_vs_state_error_fixed_as_hgbs_jw/state_errors_vsT_Li-Li_hgbs-5_jw_as002-002.png new file mode 100644 index 00000000..65042add Binary files /dev/null and b/baseline/plots/T_vs_state_error_fixed_as_hgbs_jw/state_errors_vsT_Li-Li_hgbs-5_jw_as002-002.png differ diff --git a/baseline/plots/T_vs_state_error_fixed_as_hgbs_jw/state_errors_vsT_Li-Li_hgbs-5_jw_as002-004.png b/baseline/plots/T_vs_state_error_fixed_as_hgbs_jw/state_errors_vsT_Li-Li_hgbs-5_jw_as002-004.png new file mode 100644 index 00000000..2655a565 Binary files /dev/null and b/baseline/plots/T_vs_state_error_fixed_as_hgbs_jw/state_errors_vsT_Li-Li_hgbs-5_jw_as002-004.png differ diff --git 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b/baseline/state_errors/hgbs-5/bk/state_errors_B-B.csv new file mode 100644 index 00000000..5be9809e --- /dev/null +++ b/baseline/state_errors/hgbs-5/bk/state_errors_B-B.csv @@ -0,0 +1,1383 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +B-B,1.02,hgbs-5,002-002,bk,4,64,1,64,1.0,1.5237659331453606,1,0.006830008262506196,0.003,49.46298259497875,2.0 +B-B,1.02,hgbs-5,002-002,bk,4,64,2,128,0.5,0.7618829665726803,1,0.0033407056702478483,0.006,49.46298259497875,2.0 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+B-B,4.65,hgbs-5,004-008,bk,12,256,4,1024,0.25,0.3926990816987173,4,4.6468559606502135e-10,126.129,52.598466769342764,8.671044118525131 +B-B,4.65,hgbs-5,004-008,bk,12,512,1,512,1.0,1.5707963267948692,1,0.012015151105399387,6.743,52.598466769342764,8.671044118525131 +B-B,4.65,hgbs-5,004-008,bk,12,512,2,1024,0.5,0.7853981633974346,1,0.005897927786039966,15.591,52.598466769342764,8.671044118525131 +B-B,4.65,hgbs-5,004-008,bk,12,512,4,2048,0.25,0.3926990816987173,1,0.0029369115189273563,27.399,52.598466769342764,8.671044118525131 +B-B,4.65,hgbs-5,004-008,bk,12,512,1,512,1.0,1.5707963267948692,2,0.0012278161700209982,15.388,52.598466769342764,8.671044118525131 +B-B,4.65,hgbs-5,004-008,bk,12,512,2,1024,0.5,0.7853981633974346,2,0.00030667367740337844,28.808,52.598466769342764,8.671044118525131 +B-B,4.65,hgbs-5,004-008,bk,12,512,4,2048,0.25,0.3926990816987173,2,7.66509405779556e-05,55.049,52.598466769342764,8.671044118525131 +B-B,4.65,hgbs-5,004-008,bk,12,512,1,512,1.0,1.5707963267948692,4,2.690309797693395e-07,68.977,52.598466769342764,8.671044118525131 +B-B,4.65,hgbs-5,004-008,bk,12,512,2,1024,0.5,0.7853981633974346,4,1.6834655479074083e-08,147.756,52.598466769342764,8.671044118525131 +B-B,4.65,hgbs-5,004-008,bk,12,512,4,2048,0.25,0.3926990816987173,4,1.0532001799031194e-09,276.662,52.598466769342764,8.671044118525131 +B-B,5.1,hgbs-5,004-008,bk,12,64,1,64,1.0,1.5707963267949188,1,0.006875130944944843,0.63,52.539001890952065,8.555553974331147 +B-B,5.1,hgbs-5,004-008,bk,12,64,2,128,0.5,0.7853981633974594,1,0.003428082712579497,1.339,52.539001890952065,8.555553974331147 +B-B,5.1,hgbs-5,004-008,bk,12,64,4,256,0.25,0.3926990816987297,1,0.001712778979461469,2.729,52.539001890952065,8.555553974331147 +B-B,5.1,hgbs-5,004-008,bk,12,64,1,64,1.0,1.5707963267949188,2,0.00020792611081753114,1.236,52.539001890952065,8.555553974331147 +B-B,5.1,hgbs-5,004-008,bk,12,64,2,128,0.5,0.7853981633974594,2,5.191524826419002e-05,2.714,52.539001890952065,8.555553974331147 +B-B,5.1,hgbs-5,004-008,bk,12,64,4,256,0.25,0.3926990816987297,2,1.2974683837664642e-05,5.486,52.539001890952065,8.555553974331147 +B-B,5.1,hgbs-5,004-008,bk,12,64,1,64,1.0,1.5707963267949188,4,8.797465836475163e-08,7.02,52.539001890952065,8.555553974331147 +B-B,5.1,hgbs-5,004-008,bk,12,64,2,128,0.5,0.7853981633974594,4,5.483001935043443e-09,12.087,52.539001890952065,8.555553974331147 +B-B,5.1,hgbs-5,004-008,bk,12,64,4,256,0.25,0.3926990816987297,4,3.424604665777841e-10,26.603,52.539001890952065,8.555553974331147 +B-B,5.1,hgbs-5,004-008,bk,12,256,1,256,1.0,1.5707963267949188,1,0.012509815234027987,2.688,52.539001890952065,8.555553974331147 +B-B,5.1,hgbs-5,004-008,bk,12,256,2,512,0.5,0.7853981633974594,1,0.006323773219031984,5.586,52.539001890952065,8.555553974331147 +B-B,5.1,hgbs-5,004-008,bk,12,256,4,1024,0.25,0.3926990816987297,1,0.003183589763071394,12.117,52.539001890952065,8.555553974331147 +B-B,5.1,hgbs-5,004-008,bk,12,256,1,256,1.0,1.5707963267949188,2,0.0006166539836300871,5.853,52.539001890952065,8.555553974331147 +B-B,5.1,hgbs-5,004-008,bk,12,256,2,512,0.5,0.7853981633974594,2,0.00015403402354599975,11.906,52.539001890952065,8.555553974331147 +B-B,5.1,hgbs-5,004-008,bk,12,256,4,1024,0.25,0.3926990816987297,2,3.850043720397706e-05,22.053,52.539001890952065,8.555553974331147 +B-B,5.1,hgbs-5,004-008,bk,12,256,1,256,1.0,1.5707963267949188,4,1.3590625655447214e-07,27.886,52.539001890952065,8.555553974331147 +B-B,5.1,hgbs-5,004-008,bk,12,256,2,512,0.5,0.7853981633974594,4,8.49217695597871e-09,57.255,52.539001890952065,8.555553974331147 +B-B,5.1,hgbs-5,004-008,bk,12,256,4,1024,0.25,0.3926990816987297,4,5.30879073577733e-10,112.934,52.539001890952065,8.555553974331147 +B-B,5.1,hgbs-5,004-008,bk,12,512,1,512,1.0,1.5707963267949188,1,0.009972799097022747,5.999,52.539001890952065,8.555553974331147 +B-B,5.1,hgbs-5,004-008,bk,12,512,2,1024,0.5,0.7853981633974594,1,0.004971819012088976,10.615,52.539001890952065,8.555553974331147 +B-B,5.1,hgbs-5,004-008,bk,12,512,4,2048,0.25,0.3926990816987297,1,0.0025150499806333494,23.038,52.539001890952065,8.555553974331147 +B-B,5.1,hgbs-5,004-008,bk,12,512,1,512,1.0,1.5707963267949188,2,0.0014141034004401443,11.347,52.539001890952065,8.555553974331147 +B-B,5.1,hgbs-5,004-008,bk,12,512,2,1024,0.5,0.7853981633974594,2,0.00035318372006284195,22.689,52.539001890952065,8.555553974331147 +B-B,5.1,hgbs-5,004-008,bk,12,512,4,2048,0.25,0.3926990816987297,2,8.827460284043403e-05,45.419,52.539001890952065,8.555553974331147 +B-B,5.1,hgbs-5,004-008,bk,12,512,1,512,1.0,1.5707963267949188,4,2.997541890493529e-07,59.486,52.539001890952065,8.555553974331147 +B-B,5.1,hgbs-5,004-008,bk,12,512,2,1024,0.5,0.7853981633974594,4,1.8755915663932507e-08,119.591,52.539001890952065,8.555553974331147 +B-B,5.1,hgbs-5,004-008,bk,12,512,4,2048,0.25,0.3926990816987297,4,1.1728136437531551e-09,233.986,52.539001890952065,8.555553974331147 diff --git a/baseline/state_errors/hgbs-5/bk/state_errors_B-H.csv b/baseline/state_errors/hgbs-5/bk/state_errors_B-H.csv new file mode 100644 index 00000000..58083137 --- /dev/null +++ b/baseline/state_errors/hgbs-5/bk/state_errors_B-H.csv @@ -0,0 +1,1383 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +B-H,0.7,hgbs-5,002-002,bk,4,64,1,64,1.0,1.269838481381722,1,0.009004572183831359,0.003,25.26898804344732,2.0 +B-H,0.7,hgbs-5,002-002,bk,4,64,2,128,0.5,0.634919240690861,1,0.00441837480451107,0.006,25.26898804344732,2.0 +B-H,0.7,hgbs-5,002-002,bk,4,64,4,256,0.25,0.3174596203454305,1,0.002199054177225914,0.012,25.26898804344732,2.0 +B-H,0.7,hgbs-5,002-002,bk,4,64,1,64,1.0,1.269838481381722,2,0.001998994097625004,0.006,25.26898804344732,2.0 +B-H,0.7,hgbs-5,002-002,bk,4,64,2,128,0.5,0.634919240690861,2,0.0004905951248333481,0.012,25.26898804344732,2.0 +B-H,0.7,hgbs-5,002-002,bk,4,64,4,256,0.25,0.3174596203454305,2,0.00012209521658947684,0.024,25.26898804344732,2.0 +B-H,0.7,hgbs-5,002-002,bk,4,64,1,64,1.0,1.269838481381722,4,1.641713978724961e-05,0.03,25.26898804344732,2.0 +B-H,0.7,hgbs-5,002-002,bk,4,64,2,128,0.5,0.634919240690861,4,1.0196792975258395e-06,0.06,25.26898804344732,2.0 +B-H,0.7,hgbs-5,002-002,bk,4,64,4,256,0.25,0.3174596203454305,4,6.366387129401215e-08,0.119,25.26898804344732,2.0 +B-H,0.7,hgbs-5,002-002,bk,4,256,1,256,1.0,1.269838481381722,1,0.005554206841358628,0.012,25.26898804344732,2.0 +B-H,0.7,hgbs-5,002-002,bk,4,256,2,512,0.5,0.634919240690861,1,0.002321145798645084,0.025,25.26898804344732,2.0 +B-H,0.7,hgbs-5,002-002,bk,4,256,4,1024,0.25,0.3174596203454305,1,0.0010991901684926932,0.049,25.26898804344732,2.0 +B-H,0.7,hgbs-5,002-002,bk,4,256,1,256,1.0,1.269838481381722,2,0.0035217602446255877,0.024,25.26898804344732,2.0 +B-H,0.7,hgbs-5,002-002,bk,4,256,2,512,0.5,0.634919240690861,2,0.0008642983877551789,0.048,25.26898804344732,2.0 +B-H,0.7,hgbs-5,002-002,bk,4,256,4,1024,0.25,0.3174596203454305,2,0.0002150984128176051,0.095,25.26898804344732,2.0 +B-H,0.7,hgbs-5,002-002,bk,4,256,1,256,1.0,1.269838481381722,4,3.3737532049599235e-05,0.12,25.26898804344732,2.0 +B-H,0.7,hgbs-5,002-002,bk,4,256,2,512,0.5,0.634919240690861,4,2.2405069392251264e-06,0.237,25.26898804344732,2.0 +B-H,0.7,hgbs-5,002-002,bk,4,256,4,1024,0.25,0.3174596203454305,4,1.4211443776437825e-07,0.476,25.26898804344732,2.0 +B-H,0.7,hgbs-5,002-002,bk,4,512,1,512,1.0,1.269838481381722,1,0.010602940223632817,0.025,25.26898804344732,2.0 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+B-H,3.51,hgbs-5,004-008,bk,12,512,4,2048,0.25,0.3926990816987269,4,1.9712755560953294e-09,719.021,30.96061882179537,13.63939017452418 diff --git a/baseline/state_errors/hgbs-5/bk/state_errors_B.csv b/baseline/state_errors/hgbs-5/bk/state_errors_B.csv new file mode 100644 index 00000000..d1a0bdd7 --- /dev/null +++ b/baseline/state_errors/hgbs-5/bk/state_errors_B.csv @@ -0,0 +1,195 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +B,nan,hgbs-5,001-001,bk,2,64,1,64,1.0,0.3108292364680014,1,2.375981029593432e-15,0.001,24.614481717137974,2.0 +B,nan,hgbs-5,001-001,bk,2,64,2,128,0.5,0.1554146182340007,1,2.7822109252321576e-15,0.001,24.614481717137974,2.0 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+B,nan,hgbs-5,005-007,bk,12,64,2,128,0.5,0.785398163397445,4,4.597591157685404e-08,7.214,31.360372070384624,32.42636976900421 +B,nan,hgbs-5,005-007,bk,12,64,4,256,0.25,0.3926990816987225,4,2.8471060052629276e-09,14.715,31.360372070384624,32.42636976900421 +B,nan,hgbs-5,005-007,bk,12,256,1,256,1.0,1.57079632679489,1,0.001378105411602002,1.526,31.360372070384624,32.42636976900421 +B,nan,hgbs-5,005-007,bk,12,256,2,512,0.5,0.785398163397445,1,0.0005994558624685979,3.324,31.360372070384624,32.42636976900421 +B,nan,hgbs-5,005-007,bk,12,256,4,1024,0.25,0.3926990816987225,1,0.0002874885359505498,6.448,31.360372070384624,32.42636976900421 +B,nan,hgbs-5,005-007,bk,12,256,1,256,1.0,1.57079632679489,2,0.0002910055293722647,3.234,31.360372070384624,32.42636976900421 +B,nan,hgbs-5,005-007,bk,12,256,2,512,0.5,0.785398163397445,2,7.264460675491463e-05,6.457,31.360372070384624,32.42636976900421 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+B,nan,hgbs-5,005-007,bk,12,512,1,512,1.0,1.57079632679489,2,0.00045192869817150497,6.417,31.360372070384624,32.42636976900421 +B,nan,hgbs-5,005-007,bk,12,512,2,1024,0.5,0.785398163397445,2,0.0001129194269279119,13.208,31.360372070384624,32.42636976900421 +B,nan,hgbs-5,005-007,bk,12,512,4,2048,0.25,0.3926990816987225,2,2.8226083321478268e-05,26.381,31.360372070384624,32.42636976900421 +B,nan,hgbs-5,005-007,bk,12,512,1,512,1.0,1.57079632679489,4,9.846933350109212e-07,33.084,31.360372070384624,32.42636976900421 +B,nan,hgbs-5,005-007,bk,12,512,2,1024,0.5,0.785398163397445,4,6.122543730281393e-08,63.932,31.360372070384624,32.42636976900421 +B,nan,hgbs-5,005-007,bk,12,512,4,2048,0.25,0.3926990816987225,4,3.825183064593444e-09,129.254,31.360372070384624,32.42636976900421 diff --git a/baseline/state_errors/hgbs-5/bk/state_errors_Be-Be.csv b/baseline/state_errors/hgbs-5/bk/state_errors_Be-Be.csv new file mode 100644 index 00000000..c4cf19b0 --- /dev/null +++ b/baseline/state_errors/hgbs-5/bk/state_errors_Be-Be.csv @@ -0,0 +1,1383 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +Be-Be,1.22,hgbs-5,002-002,bk,4,64,1,64,1.0,1.0260747988992436,1,0.023893089910296643,0.003,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,bk,4,64,2,128,0.5,0.5130373994496218,1,0.01194297665387907,0.006,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,bk,4,64,4,256,0.25,0.2565186997248109,1,0.005971042303304329,0.012,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,bk,4,64,1,64,1.0,1.0260747988992436,2,0.0006884031839409817,0.006,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,bk,4,64,2,128,0.5,0.5130373994496218,2,0.0001720625698876439,0.012,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,bk,4,64,4,256,0.25,0.2565186997248109,2,4.301325334161106e-05,0.024,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,bk,4,64,1,64,1.0,1.0260747988992436,4,7.24390791985545e-08,0.03,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,bk,4,64,2,128,0.5,0.5130373994496218,4,4.528909490676552e-09,0.059,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,bk,4,64,4,256,0.25,0.2565186997248109,4,2.830703526010742e-10,0.122,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,bk,4,256,1,256,1.0,1.0260747988992436,1,0.026078759726155556,0.013,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,bk,4,256,2,512,0.5,0.5130373994496218,1,0.013009919956781715,0.025,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,bk,4,256,4,1024,0.25,0.2565186997248109,1,0.00650127350117141,0.05,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,bk,4,256,1,256,1.0,1.0260747988992436,2,0.002026210503953687,0.024,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,bk,4,256,2,512,0.5,0.5130373994496218,2,0.0005064200375955456,0.048,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,bk,4,256,4,1024,0.25,0.2565186997248109,2,0.00012659671975303208,0.095,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,bk,4,256,1,256,1.0,1.0260747988992436,4,2.3599756765695074e-07,0.12,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,bk,4,256,2,512,0.5,0.5130373994496218,4,1.475987885163498e-08,0.237,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,bk,4,256,4,1024,0.25,0.2565186997248109,4,9.22598516487084e-10,0.475,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,bk,4,512,1,512,1.0,1.0260747988992436,1,0.0066434237691777465,0.024,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,bk,4,512,2,1024,0.5,0.5130373994496218,1,0.002838959515150862,0.049,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,bk,4,512,4,2048,0.25,0.2565186997248109,1,0.001352466601605006,0.098,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,bk,4,512,1,512,1.0,1.0260747988992436,2,0.003914260494876381,0.047,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,bk,4,512,2,1024,0.5,0.5130373994496218,2,0.0009782984378844553,0.095,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,bk,4,512,4,2048,0.25,0.2565186997248109,2,0.00024455791822045384,0.19,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,bk,4,512,1,512,1.0,1.0260747988992436,4,4.624178665404565e-07,0.238,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,bk,4,512,2,1024,0.5,0.5130373994496218,4,2.892203495963395e-08,0.478,29.345867149153015,2.0 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b/baseline/state_errors/hgbs-5/bk/state_errors_Be-H.csv @@ -0,0 +1,1653 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +Be-H,0.8,hgbs-5,001-001,bk,2,64,1,64,1.0,0.3129425895638785,1,5.978733960281817e-16,0.001,15.052722387240184,2.0 +Be-H,0.8,hgbs-5,001-001,bk,2,64,2,128,0.5,0.15647129478193925,1,1.831026719408895e-15,0.001,15.052722387240184,2.0 +Be-H,0.8,hgbs-5,001-001,bk,2,64,4,256,0.25,0.07823564739096962,1,5.515473566030869e-15,0.003,15.052722387240184,2.0 +Be-H,0.8,hgbs-5,001-001,bk,2,64,1,64,1.0,0.3129425895638785,2,1.2658490090568385e-15,0.001,15.052722387240184,2.0 +Be-H,0.8,hgbs-5,001-001,bk,2,64,2,128,0.5,0.15647129478193925,2,6.280369834735101e-16,0.002,15.052722387240184,2.0 +Be-H,0.8,hgbs-5,001-001,bk,2,64,4,256,0.25,0.07823564739096962,2,4.386786067762737e-14,0.004,15.052722387240184,2.0 +Be-H,0.8,hgbs-5,001-001,bk,2,64,1,64,1.0,0.3129425895638785,4,1.7132003985196616e-14,0.005,15.052722387240184,2.0 +Be-H,0.8,hgbs-5,001-001,bk,2,64,2,128,0.5,0.15647129478193925,4,2.6046977375376175e-14,0.011,15.052722387240184,2.0 +Be-H,0.8,hgbs-5,001-001,bk,2,64,4,256,0.25,0.07823564739096962,4,9.837014564089037e-14,0.022,15.052722387240184,2.0 +Be-H,0.8,hgbs-5,001-001,bk,2,256,1,256,1.0,0.3129425895638785,1,1.9327528864636273e-14,0.003,15.052722387240184,2.0 +Be-H,0.8,hgbs-5,001-001,bk,2,256,2,512,0.5,0.15647129478193925,1,2.1411551250149057e-14,0.005,15.052722387240184,2.0 +Be-H,0.8,hgbs-5,001-001,bk,2,256,4,1024,0.25,0.07823564739096962,1,1.460185986575911e-14,0.01,15.052722387240184,2.0 +Be-H,0.8,hgbs-5,001-001,bk,2,256,1,256,1.0,0.3129425895638785,2,1.5105970435123383e-14,0.004,15.052722387240184,2.0 +Be-H,0.8,hgbs-5,001-001,bk,2,256,2,512,0.5,0.15647129478193925,2,2.5034298329113853e-14,0.009,15.052722387240184,2.0 +Be-H,0.8,hgbs-5,001-001,bk,2,256,4,1024,0.25,0.07823564739096962,2,1.6396945454457612e-13,0.017,15.052722387240184,2.0 +Be-H,0.8,hgbs-5,001-001,bk,2,256,1,256,1.0,0.3129425895638785,4,6.260023806825192e-14,0.022,15.052722387240184,2.0 +Be-H,0.8,hgbs-5,001-001,bk,2,256,2,512,0.5,0.15647129478193925,4,1.2607833888863544e-13,0.044,15.052722387240184,2.0 +Be-H,0.8,hgbs-5,001-001,bk,2,256,4,1024,0.25,0.07823564739096962,4,3.9208865338568284e-13,0.086,15.052722387240184,2.0 +Be-H,0.8,hgbs-5,001-001,bk,2,512,1,512,1.0,0.3129425895638785,1,3.1342128871958665e-14,0.005,15.052722387240184,2.0 +Be-H,0.8,hgbs-5,001-001,bk,2,512,2,1024,0.5,0.15647129478193925,1,3.8150985228947143e-14,0.01,15.052722387240184,2.0 +Be-H,0.8,hgbs-5,001-001,bk,2,512,4,2048,0.25,0.07823564739096962,1,1.8637202508158963e-14,0.02,15.052722387240184,2.0 +Be-H,0.8,hgbs-5,001-001,bk,2,512,1,512,1.0,0.3129425895638785,2,2.611550413777496e-14,0.009,15.052722387240184,2.0 +Be-H,0.8,hgbs-5,001-001,bk,2,512,2,1024,0.5,0.15647129478193925,2,4.464159705662674e-14,0.018,15.052722387240184,2.0 +Be-H,0.8,hgbs-5,001-001,bk,2,512,4,2048,0.25,0.07823564739096962,2,3.229376192008921e-13,0.035,15.052722387240184,2.0 +Be-H,0.8,hgbs-5,001-001,bk,2,512,1,512,1.0,0.3129425895638785,4,1.2396732594608825e-13,0.044,15.052722387240184,2.0 +Be-H,0.8,hgbs-5,001-001,bk,2,512,2,1024,0.5,0.15647129478193925,4,2.566054228154859e-13,0.087,15.052722387240184,2.0 +Be-H,0.8,hgbs-5,001-001,bk,2,512,4,2048,0.25,0.07823564739096962,4,7.776995320939104e-13,0.174,15.052722387240184,2.0 +Be-H,1.16,hgbs-5,001-001,bk,2,64,1,64,1.0,0.3220984268980037,1,8.95090418262362e-16,0.001,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,bk,2,64,2,128,0.5,0.16104921344900186,1,1.8311950045725618e-14,0.001,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,bk,2,64,4,256,0.25,0.08052460672450093,1,1.808062193355762e-14,0.003,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,bk,2,64,1,64,1.0,0.3220984268980037,2,1.1331891467359182e-14,0.001,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,bk,2,64,2,128,0.5,0.16104921344900186,2,1.515647586976232e-14,0.002,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,bk,2,64,4,256,0.25,0.08052460672450093,2,2.3093706409668854e-14,0.004,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,bk,2,64,1,64,1.0,0.3220984268980037,4,7.040337303448756e-14,0.005,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,bk,2,64,2,128,0.5,0.16104921344900186,4,7.170158612534406e-14,0.011,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,bk,2,64,4,256,0.25,0.08052460672450093,4,1.343536841641996e-13,0.022,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,bk,2,256,1,256,1.0,0.3220984268980037,1,2.0276868012286214e-14,0.003,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,bk,2,256,2,512,0.5,0.16104921344900186,1,8.669200232037466e-14,0.005,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,bk,2,256,4,1024,0.25,0.08052460672450093,1,8.716895150224868e-14,0.01,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,bk,2,256,1,256,1.0,0.3220984268980037,2,6.507386895455274e-14,0.004,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,bk,2,256,2,512,0.5,0.16104921344900186,2,6.874231319028516e-14,0.009,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,bk,2,256,4,1024,0.25,0.08052460672450093,2,1.0505359241383068e-13,0.018,15.241278053141754,2.0 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+Be-H,4.02,hgbs-5,005-007,bk,12,512,4,2048,0.25,0.39269908169872236,2,6.695062045113897e-05,80.058,19.759565528336307,21.068122502366798 +Be-H,4.02,hgbs-5,005-007,bk,12,512,1,512,1.0,1.5707963267948895,4,2.3346228516807935e-06,104.103,19.759565528336307,21.068122502366798 +Be-H,4.02,hgbs-5,005-007,bk,12,512,2,1024,0.5,0.7853981633974447,4,1.5246490162473235e-07,200.261,19.759565528336307,21.068122502366798 +Be-H,4.02,hgbs-5,005-007,bk,12,512,4,2048,0.25,0.39269908169872236,4,9.635440598970008e-09,415.818,19.759565528336307,21.068122502366798 diff --git a/baseline/state_errors/hgbs-5/bk/state_errors_Be.csv b/baseline/state_errors/hgbs-5/bk/state_errors_Be.csv new file mode 100644 index 00000000..c83bf76e --- /dev/null +++ b/baseline/state_errors/hgbs-5/bk/state_errors_Be.csv @@ -0,0 +1,168 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +Be,nan,hgbs-5,002-002,bk,4,64,1,64,1.0,1.0654144112754165,1,0.024501469602294938,0.003,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,bk,4,64,2,128,0.5,0.5327072056377082,1,0.01210752061632098,0.006,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,bk,4,64,4,256,0.25,0.2663536028188541,1,0.006036105072531892,0.012,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,bk,4,64,1,64,1.0,1.0654144112754165,2,0.004335330298974209,0.006,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,bk,4,64,2,128,0.5,0.5327072056377082,2,0.0010746043267563536,0.012,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,bk,4,64,4,256,0.25,0.2663536028188541,2,0.0002680828838824806,0.029,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,bk,4,64,1,64,1.0,1.0654144112754165,4,1.804769889553809e-05,0.03,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,bk,4,64,2,128,0.5,0.5327072056377082,4,1.1386517654974684e-06,0.06,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,bk,4,64,4,256,0.25,0.2663536028188541,4,7.134081177535507e-08,0.119,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,bk,4,256,1,256,1.0,1.0654144112754165,1,0.022984309008309424,0.013,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,bk,4,256,2,512,0.5,0.5327072056377082,1,0.010357856927546167,0.025,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,bk,4,256,4,1024,0.25,0.2663536028188541,1,0.005030457832097545,0.05,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,bk,4,256,1,256,1.0,1.0654144112754165,2,0.011321038365421575,0.024,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,bk,4,256,2,512,0.5,0.5327072056377082,2,0.00280523477630736,0.047,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,bk,4,256,4,1024,0.25,0.2663536028188541,2,0.000699767673266378,0.094,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,bk,4,256,1,256,1.0,1.0654144112754165,4,5.3915612114614775e-05,0.122,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,bk,4,256,2,512,0.5,0.5327072056377082,4,3.465700499819283e-06,0.24,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,bk,4,256,4,1024,0.25,0.2663536028188541,4,2.18113101502928e-07,0.476,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,bk,4,512,1,512,1.0,1.0654144112754165,1,0.03242191609628911,0.025,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,bk,4,512,2,1024,0.5,0.5327072056377082,1,0.013063496482537426,0.049,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,bk,4,512,4,2048,0.25,0.2663536028188541,1,0.0060849429399691705,0.098,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,bk,4,512,1,512,1.0,1.0654144112754165,2,0.022191478332899993,0.047,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,bk,4,512,2,1024,0.5,0.5327072056377082,2,0.005500210730809723,0.096,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,bk,4,512,4,2048,0.25,0.2663536028188541,2,0.0013721135116989568,0.192,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,bk,4,512,1,512,1.0,1.0654144112754165,4,0.00010659537829088448,0.238,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,bk,4,512,2,1024,0.5,0.5327072056377082,4,6.858573338894427e-06,0.474,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,bk,4,512,4,2048,0.25,0.2663536028188541,4,4.3174030909169823e-07,0.956,14.951724952127389,2.0 +Be,nan,hgbs-5,002-004,bk,6,64,1,64,1.0,1.3776765907452015,1,0.022370517811517655,0.008,15.134437773312936,2.0 +Be,nan,hgbs-5,002-004,bk,6,64,2,128,0.5,0.6888382953726008,1,0.010769338196903254,0.016,15.134437773312936,2.0 +Be,nan,hgbs-5,002-004,bk,6,64,4,256,0.25,0.3444191476863004,1,0.0053325723285621626,0.031,15.134437773312936,2.0 +Be,nan,hgbs-5,002-004,bk,6,64,1,64,1.0,1.3776765907452015,2,0.003777663576920158,0.016,15.134437773312936,2.0 +Be,nan,hgbs-5,002-004,bk,6,64,2,128,0.5,0.6888382953726008,2,0.0009330158576411186,0.031,15.134437773312936,2.0 +Be,nan,hgbs-5,002-004,bk,6,64,4,256,0.25,0.3444191476863004,2,0.00023255324868687768,0.062,15.134437773312936,2.0 +Be,nan,hgbs-5,002-004,bk,6,64,1,64,1.0,1.3776765907452015,4,1.2978732336138558e-05,0.077,15.134437773312936,2.0 +Be,nan,hgbs-5,002-004,bk,6,64,2,128,0.5,0.6888382953726008,4,8.088254329108775e-07,0.154,15.134437773312936,2.0 +Be,nan,hgbs-5,002-004,bk,6,64,4,256,0.25,0.3444191476863004,4,5.0518886052572755e-08,0.304,15.134437773312936,2.0 +Be,nan,hgbs-5,002-004,bk,6,256,1,256,1.0,1.3776765907452015,1,0.02522721108537684,0.031,15.134437773312936,2.0 +Be,nan,hgbs-5,002-004,bk,6,256,2,512,0.5,0.6888382953726008,1,0.008106575291131566,0.062,15.134437773312936,2.0 +Be,nan,hgbs-5,002-004,bk,6,256,4,1024,0.25,0.3444191476863004,1,0.0032731310970720187,0.124,15.134437773312936,2.0 +Be,nan,hgbs-5,002-004,bk,6,256,1,256,1.0,1.3776765907452015,2,0.011921366793441518,0.061,15.134437773312936,2.0 +Be,nan,hgbs-5,002-004,bk,6,256,2,512,0.5,0.6888382953726008,2,0.0029489482304623947,0.127,15.134437773312936,2.0 +Be,nan,hgbs-5,002-004,bk,6,256,4,1024,0.25,0.3444191476863004,2,0.0007353059283757636,0.242,15.134437773312936,2.0 +Be,nan,hgbs-5,002-004,bk,6,256,1,256,1.0,1.3776765907452015,4,3.343348296683681e-05,0.306,15.134437773312936,2.0 +Be,nan,hgbs-5,002-004,bk,6,256,2,512,0.5,0.6888382953726008,4,2.1239041103490817e-06,0.642,15.134437773312936,2.0 +Be,nan,hgbs-5,002-004,bk,6,256,4,1024,0.25,0.3444191476863004,4,1.3327807173578298e-07,1.233,15.134437773312936,2.0 +Be,nan,hgbs-5,002-004,bk,6,512,1,512,1.0,1.3776765907452015,1,0.04877276372836567,0.062,15.134437773312936,2.0 +Be,nan,hgbs-5,002-004,bk,6,512,2,1024,0.5,0.6888382953726008,1,0.014839822148447271,0.125,15.134437773312936,2.0 +Be,nan,hgbs-5,002-004,bk,6,512,4,2048,0.25,0.3444191476863004,1,0.00566788474541482,0.248,15.134437773312936,2.0 +Be,nan,hgbs-5,002-004,bk,6,512,1,512,1.0,1.3776765907452015,2,0.023799933510081587,0.122,15.134437773312936,2.0 +Be,nan,hgbs-5,002-004,bk,6,512,2,1024,0.5,0.6888382953726008,2,0.00588719896934126,0.247,15.134437773312936,2.0 +Be,nan,hgbs-5,002-004,bk,6,512,4,2048,0.25,0.3444191476863004,2,0.001467933266623732,0.488,15.134437773312936,2.0 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b/baseline/state_errors/hgbs-5/bk/state_errors_C.csv @@ -0,0 +1,168 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +C,nan,hgbs-5,002-002,bk,4,64,1,64,1.0,1.564775100974882,1,0.005332114360101305,0.003,38.31821652863812,2.0 +C,nan,hgbs-5,002-002,bk,4,64,2,128,0.5,0.782387550487441,1,0.0026164354465520404,0.006,38.31821652863812,2.0 +C,nan,hgbs-5,002-002,bk,4,64,4,256,0.25,0.3911937752437205,1,0.0013020096954113754,0.012,38.31821652863812,2.0 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+C,nan,hgbs-5,004-008,bk,12,512,2,1024,0.5,0.7853981633974558,4,2.2293209680069485e-07,67.428,42.782307373627766,12.611753086205894 +C,nan,hgbs-5,004-008,bk,12,512,4,2048,0.25,0.3926990816987279,4,1.394550468572549e-08,132.648,42.782307373627766,12.611753086205894 diff --git a/baseline/state_errors/hgbs-5/bk/state_errors_F.csv b/baseline/state_errors/hgbs-5/bk/state_errors_F.csv new file mode 100644 index 00000000..bc2f9534 --- /dev/null +++ b/baseline/state_errors/hgbs-5/bk/state_errors_F.csv @@ -0,0 +1,195 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +F,nan,hgbs-5,001-001,bk,2,64,1,64,1.0,0.9384432911220948,1,7.889616961715914e-15,0.001,99.76868953897034,2.0 +F,nan,hgbs-5,001-001,bk,2,64,2,128,0.5,0.4692216455610474,1,2.3347702487811585e-15,0.001,99.76868953897034,2.0 +F,nan,hgbs-5,001-001,bk,2,64,4,256,0.25,0.2346108227805237,1,9.349633632383858e-15,0.003,99.76868953897034,2.0 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psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +H-H,0.38,hgbs-5,002-002,bk,4,64,1,64,1.0,1.5707963267948966,1,0.0029188839001689027,0.003,1.4475922279752902,2.864962637374642 +H-H,0.38,hgbs-5,002-002,bk,4,64,2,128,0.5,0.7853981633974483,1,0.0012378211218895836,0.006,1.4475922279752902,2.864962637374642 +H-H,0.38,hgbs-5,002-002,bk,4,64,4,256,0.25,0.39269908169872414,1,0.0005917698422858577,0.012,1.4475922279752902,2.864962637374642 +H-H,0.38,hgbs-5,002-002,bk,4,64,1,64,1.0,1.5707963267948966,2,0.0016682252606997172,0.006,1.4475922279752902,2.864962637374642 +H-H,0.38,hgbs-5,002-002,bk,4,64,2,128,0.5,0.7853981633974483,2,0.00039488385251047916,0.012,1.4475922279752902,2.864962637374642 +H-H,0.38,hgbs-5,002-002,bk,4,64,4,256,0.25,0.39269908169872414,2,9.745570730785021e-05,0.024,1.4475922279752902,2.864962637374642 +H-H,0.38,hgbs-5,002-002,bk,4,64,1,64,1.0,1.5707963267948966,4,3.440467394013221e-05,0.03,1.4475922279752902,2.864962637374642 +H-H,0.38,hgbs-5,002-002,bk,4,64,2,128,0.5,0.7853981633974483,4,2.4309209554921585e-06,0.059,1.4475922279752902,2.864962637374642 +H-H,0.38,hgbs-5,002-002,bk,4,64,4,256,0.25,0.39269908169872414,4,1.5666539497003786e-07,0.117,1.4475922279752902,2.864962637374642 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+H-H,1.75,hgbs-5,002-010,bk,12,64,2,128,0.5,0.7853981633974478,1,0.025159077428571403,6.045,24.897379453587465,42.172358441755826 +H-H,1.75,hgbs-5,002-010,bk,12,64,4,256,0.25,0.3926990816987239,1,0.012580570776660608,11.268,24.897379453587465,42.172358441755826 +H-H,1.75,hgbs-5,002-010,bk,12,64,1,64,1.0,1.5707963267948957,2,0.0008838316976468296,5.711,24.897379453587465,42.172358441755826 +H-H,1.75,hgbs-5,002-010,bk,12,64,2,128,0.5,0.7853981633974478,2,0.00022101395746342795,9.943,24.897379453587465,42.172358441755826 +H-H,1.75,hgbs-5,002-010,bk,12,64,4,256,0.25,0.3926990816987239,2,5.525699177531366e-05,24.762,24.897379453587465,42.172358441755826 +H-H,1.75,hgbs-5,002-010,bk,12,64,1,64,1.0,1.5707963267948957,4,3.3986388497789466e-08,27.561,24.897379453587465,42.172358441755826 +H-H,1.75,hgbs-5,002-010,bk,12,64,2,128,0.5,0.7853981633974478,4,2.122717432330338e-09,56.787,24.897379453587465,42.172358441755826 +H-H,1.75,hgbs-5,002-010,bk,12,64,4,256,0.25,0.3926990816987239,4,1.3294309447203242e-10,99.405,24.897379453587465,42.172358441755826 +H-H,1.75,hgbs-5,002-010,bk,12,256,1,256,1.0,1.5707963267948957,1,0.09002743356832026,9.633,24.897379453587465,42.172358441755826 +H-H,1.75,hgbs-5,002-010,bk,12,256,2,512,0.5,0.7853981633974478,1,0.04507251207656052,23.008,24.897379453587465,42.172358441755826 +H-H,1.75,hgbs-5,002-010,bk,12,256,4,1024,0.25,0.3926990816987239,1,0.022548538751159003,42.4,24.897379453587465,42.172358441755826 +H-H,1.75,hgbs-5,002-010,bk,12,256,1,256,1.0,1.5707963267948957,2,0.001837905167484734,21.776,24.897379453587465,42.172358441755826 +H-H,1.75,hgbs-5,002-010,bk,12,256,2,512,0.5,0.7853981633974478,2,0.0004595858435735576,40.998,24.897379453587465,42.172358441755826 +H-H,1.75,hgbs-5,002-010,bk,12,256,4,1024,0.25,0.3926990816987239,2,0.00011490329860997114,87.915,24.897379453587465,42.172358441755826 +H-H,1.75,hgbs-5,002-010,bk,12,256,1,256,1.0,1.5707963267948957,4,8.528367675398896e-08,108.522,24.897379453587465,42.172358441755826 +H-H,1.75,hgbs-5,002-010,bk,12,256,2,512,0.5,0.7853981633974478,4,5.331810396174847e-09,226.283,24.897379453587465,42.172358441755826 +H-H,1.75,hgbs-5,002-010,bk,12,256,4,1024,0.25,0.3926990816987239,4,3.350684947745149e-10,428.158,24.897379453587465,42.172358441755826 +H-H,1.75,hgbs-5,002-010,bk,12,512,1,512,1.0,1.5707963267948957,1,0.10208495090258689,19.463,24.897379453587465,42.172358441755826 +H-H,1.75,hgbs-5,002-010,bk,12,512,2,1024,0.5,0.7853981633974478,1,0.0509234823976855,43.977,24.897379453587465,42.172358441755826 +H-H,1.75,hgbs-5,002-010,bk,12,512,4,2048,0.25,0.3926990816987239,1,0.025454859502147462,90.477,24.897379453587465,42.172358441755826 +H-H,1.75,hgbs-5,002-010,bk,12,512,1,512,1.0,1.5707963267948957,2,0.0022899305552451384,49.887,24.897379453587465,42.172358441755826 +H-H,1.75,hgbs-5,002-010,bk,12,512,2,1024,0.5,0.7853981633974478,2,0.0005725427937574894,87.671,24.897379453587465,42.172358441755826 +H-H,1.75,hgbs-5,002-010,bk,12,512,4,2048,0.25,0.3926990816987239,2,0.00014313946387891846,176.178,24.897379453587465,42.172358441755826 +H-H,1.75,hgbs-5,002-010,bk,12,512,1,512,1.0,1.5707963267948957,4,1.3633670821637423e-07,218.796,24.897379453587465,42.172358441755826 +H-H,1.75,hgbs-5,002-010,bk,12,512,2,1024,0.5,0.7853981633974478,4,8.525654900317393e-09,431.872,24.897379453587465,42.172358441755826 +H-H,1.75,hgbs-5,002-010,bk,12,512,4,2048,0.25,0.3926990816987239,4,5.374335066409847e-10,845.879,24.897379453587465,42.172358441755826 +H-H,1.92,hgbs-5,002-010,bk,12,64,1,64,1.0,1.5707963267949088,1,0.04484609643097157,3.166,24.73171038950175,41.90883920410505 +H-H,1.92,hgbs-5,002-010,bk,12,64,2,128,0.5,0.7853981633974544,1,0.02243251205602641,6.126,24.73171038950175,41.90883920410505 +H-H,1.92,hgbs-5,002-010,bk,12,64,4,256,0.25,0.3926990816987272,1,0.01121749812521514,11.0,24.73171038950175,41.90883920410505 +H-H,1.92,hgbs-5,002-010,bk,12,64,1,64,1.0,1.5707963267949088,2,0.0008686597581594451,5.756,24.73171038950175,41.90883920410505 +H-H,1.92,hgbs-5,002-010,bk,12,64,2,128,0.5,0.7853981633974544,2,0.0002172263359465351,10.46,24.73171038950175,41.90883920410505 +H-H,1.92,hgbs-5,002-010,bk,12,64,4,256,0.25,0.3926990816987272,2,5.431042169227274e-05,23.568,24.73171038950175,41.90883920410505 +H-H,1.92,hgbs-5,002-010,bk,12,64,1,64,1.0,1.5707963267949088,4,3.521289585480433e-08,26.792,24.73171038950175,41.90883920410505 +H-H,1.92,hgbs-5,002-010,bk,12,64,2,128,0.5,0.7853981633974544,4,2.199307347269091e-09,60.426,24.73171038950175,41.90883920410505 +H-H,1.92,hgbs-5,002-010,bk,12,64,4,256,0.25,0.3926990816987272,4,1.3747949689628586e-10,118.623,24.73171038950175,41.90883920410505 +H-H,1.92,hgbs-5,002-010,bk,12,256,1,256,1.0,1.5707963267949088,1,0.0871094828325241,10.504,24.73171038950175,41.90883920410505 +H-H,1.92,hgbs-5,002-010,bk,12,256,2,512,0.5,0.7853981633974544,1,0.043619417222403895,22.466,24.73171038950175,41.90883920410505 +H-H,1.92,hgbs-5,002-010,bk,12,256,4,1024,0.25,0.3926990816987272,1,0.02182053602936297,42.134,24.73171038950175,41.90883920410505 +H-H,1.92,hgbs-5,002-010,bk,12,256,1,256,1.0,1.5707963267949088,2,0.0018854039759167878,23.072,24.73171038950175,41.90883920410505 +H-H,1.92,hgbs-5,002-010,bk,12,256,2,512,0.5,0.7853981633974544,2,0.0004714961990138599,49.337,24.73171038950175,41.90883920410505 +H-H,1.92,hgbs-5,002-010,bk,12,256,4,1024,0.25,0.3926990816987272,2,0.00011788311343135892,99.303,24.73171038950175,41.90883920410505 +H-H,1.92,hgbs-5,002-010,bk,12,256,1,256,1.0,1.5707963267949088,4,8.389115795863963e-08,120.318,24.73171038950175,41.90883920410505 +H-H,1.92,hgbs-5,002-010,bk,12,256,2,512,0.5,0.7853981633974544,4,5.244470569922618e-09,233.293,24.73171038950175,41.90883920410505 +H-H,1.92,hgbs-5,002-010,bk,12,256,4,1024,0.25,0.3926990816987272,4,3.2785304657899037e-10,466.114,24.73171038950175,41.90883920410505 +H-H,1.92,hgbs-5,002-010,bk,12,512,1,512,1.0,1.5707963267949088,1,0.11185867791940632,20.81,24.73171038950175,41.90883920410505 +H-H,1.92,hgbs-5,002-010,bk,12,512,2,1024,0.5,0.7853981633974544,1,0.05603711769642821,43.679,24.73171038950175,41.90883920410505 +H-H,1.92,hgbs-5,002-010,bk,12,512,4,2048,0.25,0.3926990816987272,1,0.028042824582046294,84.577,24.73171038950175,41.90883920410505 +H-H,1.92,hgbs-5,002-010,bk,12,512,1,512,1.0,1.5707963267949088,2,0.0025339838158070613,49.306,24.73171038950175,41.90883920410505 +H-H,1.92,hgbs-5,002-010,bk,12,512,2,1024,0.5,0.7853981633974544,2,0.0006336721720111543,98.69,24.73171038950175,41.90883920410505 +H-H,1.92,hgbs-5,002-010,bk,12,512,4,2048,0.25,0.3926990816987272,2,0.00015842904332371373,178.047,24.73171038950175,41.90883920410505 +H-H,1.92,hgbs-5,002-010,bk,12,512,1,512,1.0,1.5707963267949088,4,1.3404505611600063e-07,233.366,24.73171038950175,41.90883920410505 +H-H,1.92,hgbs-5,002-010,bk,12,512,2,1024,0.5,0.7853981633974544,4,8.381919131591494e-09,462.945,24.73171038950175,41.90883920410505 +H-H,1.92,hgbs-5,002-010,bk,12,512,4,2048,0.25,0.3926990816987272,4,5.239877501926252e-10,966.61,24.73171038950175,41.90883920410505 diff --git a/baseline/state_errors/hgbs-5/bk/state_errors_H.csv b/baseline/state_errors/hgbs-5/bk/state_errors_H.csv new file mode 100644 index 00000000..5c9d9bfe --- /dev/null +++ b/baseline/state_errors/hgbs-5/bk/state_errors_H.csv @@ -0,0 +1,195 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +H,nan,hgbs-5,001-001,bk,2,64,1,64,1.0,0.539947027323011,1,4.776401743812507e-15,0.001,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,bk,2,64,2,128,0.5,0.2699735136615055,1,7.921316759712771e-15,0.001,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,bk,2,64,4,256,0.25,0.13498675683075276,1,6.4932340672804005e-15,0.003,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,bk,2,64,1,64,1.0,0.539947027323011,2,1.0037928175830333e-14,0.001,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,bk,2,64,2,128,0.5,0.2699735136615055,2,1.1041138218727394e-14,0.002,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,bk,2,64,4,256,0.25,0.13498675683075276,2,1.2478340636094032e-14,0.005,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,bk,2,64,1,64,1.0,0.539947027323011,4,1.368571548444484e-14,0.006,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,bk,2,64,2,128,0.5,0.2699735136615055,4,1.5997602109868865e-14,0.011,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,bk,2,64,4,256,0.25,0.13498675683075276,4,9.152417545018884e-14,0.022,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,bk,2,256,1,256,1.0,0.539947027323011,1,2.4389979555882532e-14,0.003,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,bk,2,256,2,512,0.5,0.2699735136615055,1,4.408149327196846e-14,0.005,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,bk,2,256,4,1024,0.25,0.13498675683075276,1,4.362854998678344e-14,0.01,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,bk,2,256,1,256,1.0,0.539947027323011,2,5.5903664980445656e-14,0.004,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,bk,2,256,2,512,0.5,0.2699735136615055,2,5.726010241352782e-14,0.009,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,bk,2,256,4,1024,0.25,0.13498675683075276,2,4.271234166873325e-14,0.018,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,bk,2,256,1,256,1.0,0.539947027323011,4,6.128167979532069e-14,0.022,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,bk,2,256,2,512,0.5,0.2699735136615055,4,7.054563613755962e-14,0.044,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,bk,2,256,4,1024,0.25,0.13498675683075276,4,3.795150411655294e-13,0.088,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,bk,2,512,1,512,1.0,0.539947027323011,1,2.736815476167072e-14,0.005,0.687481907249855,2.0 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+H,nan,hgbs-5,001-011,bk,12,64,2,128,0.5,0.7853981633974549,4,1.7145626494956987e-09,124.003,169.4261397647175,229.56149887331458 +H,nan,hgbs-5,001-011,bk,12,64,4,256,0.25,0.39269908169872747,4,1.0716390425823815e-10,245.107,169.4261397647175,229.56149887331458 +H,nan,hgbs-5,001-011,bk,12,256,1,256,1.0,1.5707963267949099,1,0.08172885019188743,25.59,169.4261397647175,229.56149887331458 +H,nan,hgbs-5,001-011,bk,12,256,2,512,0.5,0.7853981633974549,1,0.040675501434120964,51.479,169.4261397647175,229.56149887331458 +H,nan,hgbs-5,001-011,bk,12,256,4,1024,0.25,0.39269908169872747,1,0.02031392801565828,95.482,169.4261397647175,229.56149887331458 +H,nan,hgbs-5,001-011,bk,12,256,1,256,1.0,1.5707963267949099,2,0.0012958114842668072,48.125,169.4261397647175,229.56149887331458 +H,nan,hgbs-5,001-011,bk,12,256,2,512,0.5,0.7853981633974549,2,0.00032378645370810977,90.762,169.4261397647175,229.56149887331458 +H,nan,hgbs-5,001-011,bk,12,256,4,1024,0.25,0.39269908169872747,2,8.093618895601323e-05,165.641,169.4261397647175,229.56149887331458 +H,nan,hgbs-5,001-011,bk,12,256,1,256,1.0,1.5707963267949099,4,6.695634726156426e-08,198.883,169.4261397647175,229.56149887331458 +H,nan,hgbs-5,001-011,bk,12,256,2,512,0.5,0.7853981633974549,4,4.168604242835469e-09,365.128,169.4261397647175,229.56149887331458 +H,nan,hgbs-5,001-011,bk,12,256,4,1024,0.25,0.39269908169872747,4,2.619930411713546e-10,722.36,169.4261397647175,229.56149887331458 +H,nan,hgbs-5,001-011,bk,12,512,1,512,1.0,1.5707963267949099,1,0.0990713998483506,35.963,169.4261397647175,229.56149887331458 +H,nan,hgbs-5,001-011,bk,12,512,2,1024,0.5,0.7853981633974549,1,0.048521762116329824,72.413,169.4261397647175,229.56149887331458 +H,nan,hgbs-5,001-011,bk,12,512,4,2048,0.25,0.39269908169872747,1,0.024131443985707504,139.217,169.4261397647175,229.56149887331458 +H,nan,hgbs-5,001-011,bk,12,512,1,512,1.0,1.5707963267949099,2,0.0024388756907828906,71.652,169.4261397647175,229.56149887331458 +H,nan,hgbs-5,001-011,bk,12,512,2,1024,0.5,0.7853981633974549,2,0.0006093207740790112,139.078,169.4261397647175,229.56149887331458 +H,nan,hgbs-5,001-011,bk,12,512,4,2048,0.25,0.39269908169872747,2,0.00015230525140884932,287.262,169.4261397647175,229.56149887331458 +H,nan,hgbs-5,001-011,bk,12,512,1,512,1.0,1.5707963267949099,4,1.176357698393938e-07,343.564,169.4261397647175,229.56149887331458 +H,nan,hgbs-5,001-011,bk,12,512,2,1024,0.5,0.7853981633974549,4,7.3343059277462545e-09,675.393,169.4261397647175,229.56149887331458 +H,nan,hgbs-5,001-011,bk,12,512,4,2048,0.25,0.39269908169872747,4,4.617750922140985e-10,1347.458,169.4261397647175,229.56149887331458 diff --git a/baseline/state_errors/hgbs-5/bk/state_errors_He-H.csv b/baseline/state_errors/hgbs-5/bk/state_errors_He-H.csv new file mode 100644 index 00000000..7c8b56f5 --- /dev/null +++ b/baseline/state_errors/hgbs-5/bk/state_errors_He-H.csv @@ -0,0 +1,1653 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +He-H,0.47,hgbs-5,001-001,bk,2,64,1,64,1.0,0.16665470337695865,1,7.608268555230076e-15,0.001,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,bk,2,64,2,128,0.5,0.08332735168847932,1,1.3009047469864779e-14,0.001,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,bk,2,64,4,256,0.25,0.04166367584423966,1,3.1755726465393446e-14,0.003,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,bk,2,64,1,64,1.0,0.16665470337695865,2,1.2981541159578806e-14,0.001,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,bk,2,64,2,128,0.5,0.08332735168847932,2,1.807252467566992e-14,0.002,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,bk,2,64,4,256,0.25,0.04166367584423966,2,1.6021483794827832e-14,0.005,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,bk,2,64,1,64,1.0,0.16665470337695865,4,1.9028911725269224e-14,0.006,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,bk,2,64,2,128,0.5,0.08332735168847932,4,9.698152406323128e-14,0.011,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,bk,2,64,4,256,0.25,0.04166367584423966,4,7.778807946523021e-14,0.022,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,bk,2,256,1,256,1.0,0.16665470337695865,1,2.1840939873949443e-14,0.003,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,bk,2,256,2,512,0.5,0.08332735168847932,1,4.586635534233489e-14,0.005,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,bk,2,256,4,1024,0.25,0.04166367584423966,1,1.4171662055509933e-13,0.01,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,bk,2,256,1,256,1.0,0.16665470337695865,2,4.065084295700401e-14,0.004,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,bk,2,256,2,512,0.5,0.08332735168847932,2,8.742786033801846e-14,0.009,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,bk,2,256,4,1024,0.25,0.04166367584423966,2,6.494142796603355e-14,0.018,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,bk,2,256,1,256,1.0,0.16665470337695865,4,6.010829890968071e-14,0.022,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,bk,2,256,2,512,0.5,0.08332735168847932,4,4.0599021156282385e-13,0.043,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,bk,2,256,4,1024,0.25,0.04166367584423966,4,3.2885743499781016e-13,0.086,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,bk,2,512,1,512,1.0,0.16665470337695865,1,6.771350253922068e-14,0.005,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,bk,2,512,2,1024,0.5,0.08332735168847932,1,1.160342411946484e-13,0.01,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,bk,2,512,4,2048,0.25,0.04166367584423966,1,2.6122877757992487e-13,0.02,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,bk,2,512,1,512,1.0,0.16665470337695865,2,1.0717103102398181e-13,0.009,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,bk,2,512,2,1024,0.5,0.08332735168847932,2,1.4766103961307593e-13,0.018,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,bk,2,512,4,2048,0.25,0.04166367584423966,2,1.0957316317506371e-13,0.035,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,bk,2,512,1,512,1.0,0.16665470337695865,4,1.453913246760101e-13,0.044,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,bk,2,512,2,1024,0.5,0.08332735168847932,4,7.934499950361012e-13,0.087,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,bk,2,512,4,2048,0.25,0.04166367584423966,4,6.518387236303951e-13,0.174,2.9881321934877882,2.0 +He-H,0.68,hgbs-5,001-001,bk,2,64,1,64,1.0,0.22009848382173247,1,1.3815140851428897e-14,0.001,3.1861563827207284,2.0 +He-H,0.68,hgbs-5,001-001,bk,2,64,2,128,0.5,0.11004924191086624,1,9.312657427433343e-15,0.001,3.1861563827207284,2.0 +He-H,0.68,hgbs-5,001-001,bk,2,64,4,256,0.25,0.05502462095543312,1,1.6091054089879258e-15,0.003,3.1861563827207284,2.0 +He-H,0.68,hgbs-5,001-001,bk,2,64,1,64,1.0,0.22009848382173247,2,1.3705473064763956e-14,0.001,3.1861563827207284,2.0 +He-H,0.68,hgbs-5,001-001,bk,2,64,2,128,0.5,0.11004924191086624,2,8.708043688817111e-15,0.002,3.1861563827207284,2.0 +He-H,0.68,hgbs-5,001-001,bk,2,64,4,256,0.25,0.05502462095543312,2,2.657741298976113e-14,0.004,3.1861563827207284,2.0 +He-H,0.68,hgbs-5,001-001,bk,2,64,1,64,1.0,0.22009848382173247,4,2.3110796330139277e-14,0.006,3.1861563827207284,2.0 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+He-H,2.34,hgbs-5,003-009,bk,12,64,4,256,0.25,0.3926990816987207,1,0.004118427567516078,12.669,13.850179808426013,27.062546601225826 +He-H,2.34,hgbs-5,003-009,bk,12,64,1,64,1.0,1.5707963267948828,2,0.0003044275893970778,7.52,13.850179808426013,27.062546601225826 +He-H,2.34,hgbs-5,003-009,bk,12,64,2,128,0.5,0.7853981633974414,2,7.611579843738257e-05,12.004,13.850179808426013,27.062546601225826 +He-H,2.34,hgbs-5,003-009,bk,12,64,4,256,0.25,0.3926990816987207,2,1.9029506645871036e-05,25.963,13.850179808426013,27.062546601225826 +He-H,2.34,hgbs-5,003-009,bk,12,64,1,64,1.0,1.5707963267948828,4,3.342144799057389e-08,30.395,13.850179808426013,27.062546601225826 +He-H,2.34,hgbs-5,003-009,bk,12,64,2,128,0.5,0.7853981633974414,4,2.0836078435610435e-09,62.896,13.850179808426013,27.062546601225826 +He-H,2.34,hgbs-5,003-009,bk,12,64,4,256,0.25,0.3926990816987207,4,1.3021439910319525e-10,130.088,13.850179808426013,27.062546601225826 +He-H,2.34,hgbs-5,003-009,bk,12,256,1,256,1.0,1.5707963267948828,1,0.016210543731606776,11.987,13.850179808426013,27.062546601225826 +He-H,2.34,hgbs-5,003-009,bk,12,256,2,512,0.5,0.7853981633974414,1,0.008022348225323401,25.431,13.850179808426013,27.062546601225826 +He-H,2.34,hgbs-5,003-009,bk,12,256,4,1024,0.25,0.3926990816987207,1,0.004000623915207352,50.627,13.850179808426013,27.062546601225826 +He-H,2.34,hgbs-5,003-009,bk,12,256,1,256,1.0,1.5707963267948828,2,0.0004192703577164743,28.323,13.850179808426013,27.062546601225826 +He-H,2.34,hgbs-5,003-009,bk,12,256,2,512,0.5,0.7853981633974414,2,0.00010472438596481895,49.127,13.850179808426013,27.062546601225826 +He-H,2.34,hgbs-5,003-009,bk,12,256,4,1024,0.25,0.3926990816987207,2,2.6175264383980165e-05,98.579,13.850179808426013,27.062546601225826 +He-H,2.34,hgbs-5,003-009,bk,12,256,1,256,1.0,1.5707963267948828,4,3.253699922808033e-08,122.342,13.850179808426013,27.062546601225826 +He-H,2.34,hgbs-5,003-009,bk,12,256,2,512,0.5,0.7853981633974414,4,2.0287771262894236e-09,239.523,13.850179808426013,27.062546601225826 +He-H,2.34,hgbs-5,003-009,bk,12,256,4,1024,0.25,0.3926990816987207,4,1.2791749222121623e-10,483.884,13.850179808426013,27.062546601225826 +He-H,2.34,hgbs-5,003-009,bk,12,512,1,512,1.0,1.5707963267948828,1,0.011984240792381645,24.7,13.850179808426013,27.062546601225826 +He-H,2.34,hgbs-5,003-009,bk,12,512,2,1024,0.5,0.7853981633974414,1,0.005493461873846608,47.15,13.850179808426013,27.062546601225826 +He-H,2.34,hgbs-5,003-009,bk,12,512,4,2048,0.25,0.3926990816987207,1,0.002679808364715667,95.843,13.850179808426013,27.062546601225826 +He-H,2.34,hgbs-5,003-009,bk,12,512,1,512,1.0,1.5707963267948828,2,0.0006206171075776826,49.309,13.850179808426013,27.062546601225826 +He-H,2.34,hgbs-5,003-009,bk,12,512,2,1024,0.5,0.7853981633974414,2,0.00015486851249666862,94.363,13.850179808426013,27.062546601225826 +He-H,2.34,hgbs-5,003-009,bk,12,512,4,2048,0.25,0.3926990816987207,2,3.869923891861968e-05,195.677,13.850179808426013,27.062546601225826 +He-H,2.34,hgbs-5,003-009,bk,12,512,1,512,1.0,1.5707963267948828,4,4.175236364673358e-08,248.018,13.850179808426013,27.062546601225826 +He-H,2.34,hgbs-5,003-009,bk,12,512,2,1024,0.5,0.7853981633974414,4,2.6034573491913065e-09,487.561,13.850179808426013,27.062546601225826 +He-H,2.34,hgbs-5,003-009,bk,12,512,4,2048,0.25,0.3926990816987207,4,1.6650129922483346e-10,972.003,13.850179808426013,27.062546601225826 diff --git a/baseline/state_errors/hgbs-5/bk/state_errors_He-He.csv b/baseline/state_errors/hgbs-5/bk/state_errors_He-He.csv new file mode 100644 index 00000000..88699d92 --- /dev/null +++ b/baseline/state_errors/hgbs-5/bk/state_errors_He-He.csv @@ -0,0 +1,1383 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +He-He,0.55,hgbs-5,002-002,bk,4,64,1,64,1.0,1.5082375852511252,1,0.011993140097193713,0.003,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,bk,4,64,2,128,0.5,0.7541187926255626,1,0.005884388758891973,0.006,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,bk,4,64,4,256,0.25,0.3770593963127813,1,0.002928656011353212,0.012,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,bk,4,64,1,64,1.0,1.5082375852511252,2,0.0026617124814246047,0.006,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,bk,4,64,2,128,0.5,0.7541187926255626,2,0.0006530293390340016,0.012,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,bk,4,64,4,256,0.25,0.3770593963127813,2,0.000162507864847056,0.024,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,bk,4,64,1,64,1.0,1.5082375852511252,4,2.2086293443979593e-05,0.03,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,bk,4,64,2,128,0.5,0.7541187926255626,4,1.3694481104104497e-06,0.059,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,bk,4,64,4,256,0.25,0.3770593963127813,4,8.546544751432707e-08,0.118,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,bk,4,256,1,256,1.0,1.5082375852511252,1,0.013716800172575632,0.012,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,bk,4,256,2,512,0.5,0.7541187926255626,1,0.0064870850951094985,0.024,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,bk,4,256,4,1024,0.25,0.3770593963127813,1,0.003197669408985952,0.049,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,bk,4,256,1,256,1.0,1.5082375852511252,2,0.0051185319615767505,0.024,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,bk,4,256,2,512,0.5,0.7541187926255626,2,0.001255670071842553,0.047,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,bk,4,256,4,1024,0.25,0.3770593963127813,2,0.000312469060817259,0.094,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,bk,4,256,1,256,1.0,1.5082375852511252,4,4.783181632450263e-05,0.119,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,bk,4,256,2,512,0.5,0.7541187926255626,4,3.1360002200279666e-06,0.237,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,bk,4,256,4,1024,0.25,0.3770593963127813,4,1.9835598939920887e-07,0.472,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,bk,4,512,1,512,1.0,1.5082375852511252,1,0.009488863384934001,0.024,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,bk,4,512,2,1024,0.5,0.7541187926255626,1,0.0027805528636022426,0.048,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,bk,4,512,4,2048,0.25,0.3770593963127813,1,0.0010256060107042971,0.098,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,bk,4,512,1,512,1.0,1.5082375852511252,2,0.008801749604189113,0.047,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,bk,4,512,2,1024,0.5,0.7541187926255626,2,0.0021589296566033,0.095,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,bk,4,512,4,2048,0.25,0.3770593963127813,2,0.0005372235791174349,0.19,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,bk,4,512,1,512,1.0,1.5082375852511252,4,8.614226367761645e-05,0.237,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,bk,4,512,2,1024,0.5,0.7541187926255626,4,5.745332122450685e-06,0.479,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,bk,4,512,4,2048,0.25,0.3770593963127813,4,3.6476851699541805e-07,0.952,5.400718320802573,2.0 +He-He,0.8,hgbs-5,002-002,bk,4,64,1,64,1.0,1.570796326794895,1,0.003828999249617087,0.003,5.941247985969866,2.4460033337281537 +He-He,0.8,hgbs-5,002-002,bk,4,64,2,128,0.5,0.7853981633974475,1,0.001849666195162816,0.006,5.941247985969866,2.4460033337281537 +He-He,0.8,hgbs-5,002-002,bk,4,64,4,256,0.25,0.39269908169872375,1,0.0009173313326130209,0.012,5.941247985969866,2.4460033337281537 +He-He,0.8,hgbs-5,002-002,bk,4,64,1,64,1.0,1.570796326794895,2,0.001126040479888323,0.006,5.941247985969866,2.4460033337281537 +He-He,0.8,hgbs-5,002-002,bk,4,64,2,128,0.5,0.7853981633974475,2,0.00027050302525315775,0.012,5.941247985969866,2.4460033337281537 +He-He,0.8,hgbs-5,002-002,bk,4,64,4,256,0.25,0.39269908169872375,2,6.698435908562126e-05,0.024,5.941247985969866,2.4460033337281537 +He-He,0.8,hgbs-5,002-002,bk,4,64,1,64,1.0,1.570796326794895,4,1.864938668106587e-05,0.029,5.941247985969866,2.4460033337281537 +He-He,0.8,hgbs-5,002-002,bk,4,64,2,128,0.5,0.7853981633974475,4,1.0947693794442873e-06,0.059,5.941247985969866,2.4460033337281537 +He-He,0.8,hgbs-5,002-002,bk,4,64,4,256,0.25,0.39269908169872375,4,6.741870946031831e-08,0.118,5.941247985969866,2.4460033337281537 +He-He,0.8,hgbs-5,002-002,bk,4,256,1,256,1.0,1.570796326794895,1,0.004128239418442104,0.012,5.941247985969866,2.4460033337281537 +He-He,0.8,hgbs-5,002-002,bk,4,256,2,512,0.5,0.7853981633974475,1,0.001976274664113112,0.024,5.941247985969866,2.4460033337281537 +He-He,0.8,hgbs-5,002-002,bk,4,256,4,1024,0.25,0.39269908169872375,1,0.000977914879017785,0.048,5.941247985969866,2.4460033337281537 +He-He,0.8,hgbs-5,002-002,bk,4,256,1,256,1.0,1.570796326794895,2,0.0013573395880224102,0.024,5.941247985969866,2.4460033337281537 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+He-He,2.76,hgbs-5,004-008,bk,12,512,2,1024,0.5,0.78539816339745,1,0.002265602107691637,31.467,13.7545773656541,21.972455931711536 +He-He,2.76,hgbs-5,004-008,bk,12,512,4,2048,0.25,0.392699081698725,1,0.0011396332645778925,61.783,13.7545773656541,21.972455931711536 +He-He,2.76,hgbs-5,004-008,bk,12,512,1,512,1.0,1.5707963267949,2,0.0004405484004474611,31.951,13.7545773656541,21.972455931711536 +He-He,2.76,hgbs-5,004-008,bk,12,512,2,1024,0.5,0.78539816339745,2,0.00010982163471856973,55.575,13.7545773656541,21.972455931711536 +He-He,2.76,hgbs-5,004-008,bk,12,512,4,2048,0.25,0.392699081698725,2,2.7435752450663162e-05,119.944,13.7545773656541,21.972455931711536 +He-He,2.76,hgbs-5,004-008,bk,12,512,1,512,1.0,1.5707963267949,4,3.1424502015152047e-07,148.298,13.7545773656541,21.972455931711536 +He-He,2.76,hgbs-5,004-008,bk,12,512,2,1024,0.5,0.78539816339745,4,1.9677699702487796e-08,302.081,13.7545773656541,21.972455931711536 +He-He,2.76,hgbs-5,004-008,bk,12,512,4,2048,0.25,0.392699081698725,4,1.231052279633225e-09,594.739,13.7545773656541,21.972455931711536 diff --git a/baseline/state_errors/hgbs-5/bk/state_errors_He.csv b/baseline/state_errors/hgbs-5/bk/state_errors_He.csv new file mode 100644 index 00000000..901e4d43 --- /dev/null +++ b/baseline/state_errors/hgbs-5/bk/state_errors_He.csv @@ -0,0 +1,168 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +He,nan,hgbs-5,002-002,bk,4,64,1,64,1.0,1.570796326794896,1,0.003703012827995966,0.006,3.7315325105471597,3.8965208998204903 +He,nan,hgbs-5,002-002,bk,4,64,2,128,0.5,0.785398163397448,1,0.001807351245537335,0.012,3.7315325105471597,3.8965208998204903 +He,nan,hgbs-5,002-002,bk,4,64,4,256,0.25,0.392699081698724,1,0.000901284301781656,0.024,3.7315325105471597,3.8965208998204903 +He,nan,hgbs-5,002-002,bk,4,64,1,64,1.0,1.570796326794896,2,0.0016057856603508007,0.017,3.7315325105471597,3.8965208998204903 +He,nan,hgbs-5,002-002,bk,4,64,2,128,0.5,0.785398163397448,2,0.00039873743790902824,0.023,3.7315325105471597,3.8965208998204903 +He,nan,hgbs-5,002-002,bk,4,64,4,256,0.25,0.392699081698724,2,9.952956933033478e-05,0.045,3.7315325105471597,3.8965208998204903 +He,nan,hgbs-5,002-002,bk,4,64,1,64,1.0,1.570796326794896,4,2.9689137962468564e-05,0.056,3.7315325105471597,3.8965208998204903 +He,nan,hgbs-5,002-002,bk,4,64,2,128,0.5,0.785398163397448,4,1.8772061203259723e-06,0.113,3.7315325105471597,3.8965208998204903 +He,nan,hgbs-5,002-002,bk,4,64,4,256,0.25,0.392699081698724,4,1.180806441514937e-07,0.227,3.7315325105471597,3.8965208998204903 +He,nan,hgbs-5,002-002,bk,4,256,1,256,1.0,1.570796326794896,1,0.008641484903793973,0.023,3.7315325105471597,3.8965208998204903 +He,nan,hgbs-5,002-002,bk,4,256,2,512,0.5,0.785398163397448,1,0.003965894071729402,0.047,3.7315325105471597,3.8965208998204903 +He,nan,hgbs-5,002-002,bk,4,256,4,1024,0.25,0.392699081698724,1,0.0019640522073116617,0.094,3.7315325105471597,3.8965208998204903 +He,nan,hgbs-5,002-002,bk,4,256,1,256,1.0,1.570796326794896,2,0.0041447997926264265,0.046,3.7315325105471597,3.8965208998204903 +He,nan,hgbs-5,002-002,bk,4,256,2,512,0.5,0.785398163397448,2,0.0009950334438351945,0.091,3.7315325105471597,3.8965208998204903 +He,nan,hgbs-5,002-002,bk,4,256,4,1024,0.25,0.392699081698724,2,0.0002462934262915885,0.181,3.7315325105471597,3.8965208998204903 +He,nan,hgbs-5,002-002,bk,4,256,1,256,1.0,1.570796326794896,4,7.781842842512919e-05,0.226,3.7315325105471597,3.8965208998204903 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metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +Li-H,0.99,hgbs-5,002-002,bk,4,64,1,64,1.0,1.395610304298943,1,0.005252117484770054,0.006,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,bk,4,64,2,128,0.5,0.6978051521494715,1,0.0026155527337180756,0.012,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,bk,4,64,4,256,0.25,0.34890257607473574,1,0.0013100314612608903,0.024,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,bk,4,64,1,64,1.0,1.395610304298943,2,0.001138580145018027,0.012,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,bk,4,64,2,128,0.5,0.6978051521494715,2,0.00028010199125454263,0.023,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,bk,4,64,4,256,0.25,0.34890257607473574,2,6.974942919193622e-05,0.045,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,bk,4,64,1,64,1.0,1.395610304298943,4,9.221018157853802e-06,0.057,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,bk,4,64,2,128,0.5,0.6978051521494715,4,5.615367332948354e-07,0.112,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,bk,4,64,4,256,0.25,0.34890257607473574,4,3.487833965773912e-08,0.225,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,bk,4,256,1,256,1.0,1.395610304298943,1,0.005010487494045759,0.023,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,bk,4,256,2,512,0.5,0.6978051521494715,1,0.0025494880395176616,0.046,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,bk,4,256,4,1024,0.25,0.34890257607473574,1,0.0012939168276331515,0.093,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,bk,4,256,1,256,1.0,1.395610304298943,2,0.001225818857337005,0.045,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,bk,4,256,2,512,0.5,0.6978051521494715,2,0.00029797537159052475,0.09,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,bk,4,256,4,1024,0.25,0.34890257607473574,2,7.397102157990173e-05,0.179,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,bk,4,256,1,256,1.0,1.395610304298943,4,1.1744487269229548e-05,0.226,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,bk,4,256,2,512,0.5,0.6978051521494715,4,7.474157036535468e-07,0.456,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,bk,4,256,4,1024,0.25,0.34890257607473574,4,4.6950449782675014e-08,0.907,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,bk,4,512,1,512,1.0,1.395610304298943,1,0.002702037696301034,0.045,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,bk,4,512,2,1024,0.5,0.6978051521494715,1,0.0015097283002009653,0.092,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,bk,4,512,4,2048,0.25,0.34890257607473574,1,0.0007915343555656331,0.183,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,bk,4,512,1,512,1.0,1.395610304298943,2,0.0018751149458291745,0.091,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,bk,4,512,2,1024,0.5,0.6978051521494715,2,0.00047344751285148415,0.182,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,bk,4,512,4,2048,0.25,0.34890257607473574,2,0.00011862000935514436,0.363,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,bk,4,512,1,512,1.0,1.395610304298943,4,1.9424458819594093e-05,0.453,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,bk,4,512,2,1024,0.5,0.6978051521494715,4,1.2745630901686652e-06,0.931,8.412017866530181,2.0 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+Li-H,4.07,hgbs-5,004-008,bk,12,256,1,256,1.0,1.5707963267948881,1,0.018112083252531327,6.228,12.079902196702905,14.533215160127494 +Li-H,4.07,hgbs-5,004-008,bk,12,256,2,512,0.5,0.7853981633974441,1,0.009026832297880313,11.768,12.079902196702905,14.533215160127494 +Li-H,4.07,hgbs-5,004-008,bk,12,256,4,1024,0.25,0.39269908169872203,1,0.0045069036769558105,27.029,12.079902196702905,14.533215160127494 +Li-H,4.07,hgbs-5,004-008,bk,12,256,1,256,1.0,1.5707963267948881,2,0.0008439101928135678,14.722,12.079902196702905,14.533215160127494 +Li-H,4.07,hgbs-5,004-008,bk,12,256,2,512,0.5,0.7853981633974441,2,0.00021012040102786258,26.51,12.079902196702905,14.533215160127494 +Li-H,4.07,hgbs-5,004-008,bk,12,256,4,1024,0.25,0.39269908169872203,2,5.247891608564092e-05,54.09,12.079902196702905,14.533215160127494 +Li-H,4.07,hgbs-5,004-008,bk,12,256,1,256,1.0,1.5707963267948881,4,3.034502230153929e-06,66.971,12.079902196702905,14.533215160127494 +Li-H,4.07,hgbs-5,004-008,bk,12,256,2,512,0.5,0.7853981633974441,4,1.8574866195148314e-07,132.603,12.079902196702905,14.533215160127494 +Li-H,4.07,hgbs-5,004-008,bk,12,256,4,1024,0.25,0.39269908169872203,4,1.1554567120138365e-08,266.444,12.079902196702905,14.533215160127494 +Li-H,4.07,hgbs-5,004-008,bk,12,512,1,512,1.0,1.5707963267948881,1,0.016231391008761004,13.068,12.079902196702905,14.533215160127494 +Li-H,4.07,hgbs-5,004-008,bk,12,512,2,1024,0.5,0.7853981633974441,1,0.00801549697348345,29.122,12.079902196702905,14.533215160127494 +Li-H,4.07,hgbs-5,004-008,bk,12,512,4,2048,0.25,0.39269908169872203,1,0.003987054751173795,52.284,12.079902196702905,14.533215160127494 +Li-H,4.07,hgbs-5,004-008,bk,12,512,1,512,1.0,1.5707963267948881,2,0.0018633992986845551,27.453,12.079902196702905,14.533215160127494 +Li-H,4.07,hgbs-5,004-008,bk,12,512,2,1024,0.5,0.7853981633974441,2,0.00046486752297302593,52.935,12.079902196702905,14.533215160127494 +Li-H,4.07,hgbs-5,004-008,bk,12,512,4,2048,0.25,0.39269908169872203,2,0.00011615796317958753,108.825,12.079902196702905,14.533215160127494 +Li-H,4.07,hgbs-5,004-008,bk,12,512,1,512,1.0,1.5707963267948881,4,3.3678552564897645e-06,140.742,12.079902196702905,14.533215160127494 +Li-H,4.07,hgbs-5,004-008,bk,12,512,2,1024,0.5,0.7853981633974441,4,2.0800228643306348e-07,277.254,12.079902196702905,14.533215160127494 +Li-H,4.07,hgbs-5,004-008,bk,12,512,4,2048,0.25,0.39269908169872203,4,1.2969408448780065e-08,555.403,12.079902196702905,14.533215160127494 +Li-H,4.51,hgbs-5,004-008,bk,12,64,1,64,1.0,1.5707963267948977,1,0.013447829397221925,1.623,12.382985110781412,15.116010921333155 +Li-H,4.51,hgbs-5,004-008,bk,12,64,2,128,0.5,0.7853981633974488,1,0.006721613351112775,3.951,12.382985110781412,15.116010921333155 +Li-H,4.51,hgbs-5,004-008,bk,12,64,4,256,0.25,0.3926990816987244,1,0.003360553097181122,6.914,12.382985110781412,15.116010921333155 +Li-H,4.51,hgbs-5,004-008,bk,12,64,1,64,1.0,1.5707963267948977,2,0.0003826400725641353,3.367,12.382985110781412,15.116010921333155 +Li-H,4.51,hgbs-5,004-008,bk,12,64,2,128,0.5,0.7853981633974488,2,9.385676499324196e-05,6.382,12.382985110781412,15.116010921333155 +Li-H,4.51,hgbs-5,004-008,bk,12,64,4,256,0.25,0.3926990816987244,2,2.3355427562608795e-05,15.213,12.382985110781412,15.116010921333155 +Li-H,4.51,hgbs-5,004-008,bk,12,64,1,64,1.0,1.5707963267948977,4,2.986686457001806e-06,18.056,12.382985110781412,15.116010921333155 +Li-H,4.51,hgbs-5,004-008,bk,12,64,2,128,0.5,0.7853981633974488,4,1.8061020225647196e-07,35.862,12.382985110781412,15.116010921333155 +Li-H,4.51,hgbs-5,004-008,bk,12,64,4,256,0.25,0.3926990816987244,4,1.1197294217994937e-08,72.571,12.382985110781412,15.116010921333155 +Li-H,4.51,hgbs-5,004-008,bk,12,256,1,256,1.0,1.5707963267948977,1,0.020424228902175587,7.574,12.382985110781412,15.116010921333155 +Li-H,4.51,hgbs-5,004-008,bk,12,256,2,512,0.5,0.7853981633974488,1,0.010133419282358717,14.477,12.382985110781412,15.116010921333155 +Li-H,4.51,hgbs-5,004-008,bk,12,256,4,1024,0.25,0.3926990816987244,1,0.005047809846477007,28.4,12.382985110781412,15.116010921333155 +Li-H,4.51,hgbs-5,004-008,bk,12,256,1,256,1.0,1.5707963267948977,2,0.0007741974941714681,13.35,12.382985110781412,15.116010921333155 +Li-H,4.51,hgbs-5,004-008,bk,12,256,2,512,0.5,0.7853981633974488,2,0.0001927246574291355,25.643,12.382985110781412,15.116010921333155 +Li-H,4.51,hgbs-5,004-008,bk,12,256,4,1024,0.25,0.3926990816987244,2,4.813157607796886e-05,57.732,12.382985110781412,15.116010921333155 +Li-H,4.51,hgbs-5,004-008,bk,12,256,1,256,1.0,1.5707963267948977,4,2.84594815511249e-06,72.812,12.382985110781412,15.116010921333155 +Li-H,4.51,hgbs-5,004-008,bk,12,256,2,512,0.5,0.7853981633974488,4,1.7479599136343684e-07,145.764,12.382985110781412,15.116010921333155 +Li-H,4.51,hgbs-5,004-008,bk,12,256,4,1024,0.25,0.3926990816987244,4,1.0881641133669776e-08,288.469,12.382985110781412,15.116010921333155 +Li-H,4.51,hgbs-5,004-008,bk,12,512,1,512,1.0,1.5707963267948977,1,0.014082201074983465,15.157,12.382985110781412,15.116010921333155 +Li-H,4.51,hgbs-5,004-008,bk,12,512,2,1024,0.5,0.7853981633974488,1,0.006983561547918242,30.342,12.382985110781412,15.116010921333155 +Li-H,4.51,hgbs-5,004-008,bk,12,512,4,2048,0.25,0.3926990816987244,1,0.003483559066193378,56.982,12.382985110781412,15.116010921333155 +Li-H,4.51,hgbs-5,004-008,bk,12,512,1,512,1.0,1.5707963267948977,2,0.0014973930969504258,28.643,12.382985110781412,15.116010921333155 +Li-H,4.51,hgbs-5,004-008,bk,12,512,2,1024,0.5,0.7853981633974488,2,0.0003732718150662581,59.94,12.382985110781412,15.116010921333155 +Li-H,4.51,hgbs-5,004-008,bk,12,512,4,2048,0.25,0.3926990816987244,2,9.325325901555099e-05,114.437,12.382985110781412,15.116010921333155 +Li-H,4.51,hgbs-5,004-008,bk,12,512,1,512,1.0,1.5707963267948977,4,3.4929862961350765e-06,141.904,12.382985110781412,15.116010921333155 +Li-H,4.51,hgbs-5,004-008,bk,12,512,2,1024,0.5,0.7853981633974488,4,2.1885913559029062e-07,268.741,12.382985110781412,15.116010921333155 +Li-H,4.51,hgbs-5,004-008,bk,12,512,4,2048,0.25,0.3926990816987244,4,1.3694462133712222e-08,572.055,12.382985110781412,15.116010921333155 +Li-H,4.95,hgbs-5,004-008,bk,12,64,1,64,1.0,1.5707963267948957,1,0.013767152755283653,2.175,12.590783544522317,15.525502608150791 +Li-H,4.95,hgbs-5,004-008,bk,12,64,2,128,0.5,0.7853981633974478,1,0.006879923003582799,3.671,12.590783544522317,15.525502608150791 +Li-H,4.95,hgbs-5,004-008,bk,12,64,4,256,0.25,0.3926990816987239,1,0.0034391570607373,7.338,12.590783544522317,15.525502608150791 +Li-H,4.95,hgbs-5,004-008,bk,12,64,1,64,1.0,1.5707963267948957,2,0.0001988664824527575,3.597,12.590783544522317,15.525502608150791 +Li-H,4.95,hgbs-5,004-008,bk,12,64,2,128,0.5,0.7853981633974478,2,4.924731056128092e-05,7.504,12.590783544522317,15.525502608150791 +Li-H,4.95,hgbs-5,004-008,bk,12,64,4,256,0.25,0.3926990816987239,2,1.228370022071005e-05,16.162,12.590783544522317,15.525502608150791 +Li-H,4.95,hgbs-5,004-008,bk,12,64,1,64,1.0,1.5707963267948957,4,1.1844344860677745e-06,17.478,12.590783544522317,15.525502608150791 +Li-H,4.95,hgbs-5,004-008,bk,12,64,2,128,0.5,0.7853981633974478,4,7.1987333145358e-08,35.846,12.590783544522317,15.525502608150791 +Li-H,4.95,hgbs-5,004-008,bk,12,64,4,256,0.25,0.3926990816987239,4,4.46907113517547e-09,71.204,12.590783544522317,15.525502608150791 +Li-H,4.95,hgbs-5,004-008,bk,12,256,1,256,1.0,1.5707963267948957,1,0.0251479953896394,6.824,12.590783544522317,15.525502608150791 +Li-H,4.95,hgbs-5,004-008,bk,12,256,2,512,0.5,0.7853981633974478,1,0.012628740320018527,15.257,12.590783544522317,15.525502608150791 +Li-H,4.95,hgbs-5,004-008,bk,12,256,4,1024,0.25,0.3926990816987239,1,0.006329089750081317,31.816,12.590783544522317,15.525502608150791 +Li-H,4.95,hgbs-5,004-008,bk,12,256,1,256,1.0,1.5707963267948957,2,0.0007025579216463724,15.896,12.590783544522317,15.525502608150791 +Li-H,4.95,hgbs-5,004-008,bk,12,256,2,512,0.5,0.7853981633974478,2,0.00017494055913672417,30.548,12.590783544522317,15.525502608150791 +Li-H,4.95,hgbs-5,004-008,bk,12,256,4,1024,0.25,0.3926990816987239,2,4.369319644616436e-05,60.769,12.590783544522317,15.525502608150791 +Li-H,4.95,hgbs-5,004-008,bk,12,256,1,256,1.0,1.5707963267948957,4,2.111315943785766e-06,83.792,12.590783544522317,15.525502608150791 +Li-H,4.95,hgbs-5,004-008,bk,12,256,2,512,0.5,0.7853981633974478,4,1.3063053598476332e-07,155.125,12.590783544522317,15.525502608150791 +Li-H,4.95,hgbs-5,004-008,bk,12,256,4,1024,0.25,0.3926990816987239,4,8.147386976592206e-09,304.962,12.590783544522317,15.525502608150791 +Li-H,4.95,hgbs-5,004-008,bk,12,512,1,512,1.0,1.5707963267948957,1,0.021243596853544985,14.964,12.590783544522317,15.525502608150791 +Li-H,4.95,hgbs-5,004-008,bk,12,512,2,1024,0.5,0.7853981633974478,1,0.010598771268719378,29.41,12.590783544522317,15.525502608150791 +Li-H,4.95,hgbs-5,004-008,bk,12,512,4,2048,0.25,0.3926990816987239,1,0.005299846192844296,57.462,12.590783544522317,15.525502608150791 +Li-H,4.95,hgbs-5,004-008,bk,12,512,1,512,1.0,1.5707963267948957,2,0.0013145487256497575,30.267,12.590783544522317,15.525502608150791 +Li-H,4.95,hgbs-5,004-008,bk,12,512,2,1024,0.5,0.7853981633974478,2,0.0003277613678143128,58.391,12.590783544522317,15.525502608150791 +Li-H,4.95,hgbs-5,004-008,bk,12,512,4,2048,0.25,0.3926990816987239,2,8.18875921996391e-05,116.711,12.590783544522317,15.525502608150791 +Li-H,4.95,hgbs-5,004-008,bk,12,512,1,512,1.0,1.5707963267948957,4,2.7643646701280952e-06,145.732,12.590783544522317,15.525502608150791 +Li-H,4.95,hgbs-5,004-008,bk,12,512,2,1024,0.5,0.7853981633974478,4,1.7604906576496243e-07,294.412,12.590783544522317,15.525502608150791 +Li-H,4.95,hgbs-5,004-008,bk,12,512,4,2048,0.25,0.3926990816987239,4,1.1058845229530722e-08,609.662,12.590783544522317,15.525502608150791 diff --git a/baseline/state_errors/hgbs-5/bk/state_errors_Li-Li.csv b/baseline/state_errors/hgbs-5/bk/state_errors_Li-Li.csv new file mode 100644 index 00000000..78544c60 --- /dev/null +++ b/baseline/state_errors/hgbs-5/bk/state_errors_Li-Li.csv @@ -0,0 +1,1383 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +Li-Li,1.6,hgbs-5,002-002,bk,4,64,1,64,1.0,0.7521689758845226,1,0.014513039614247221,0.003,15.087429514768717,2.0 +Li-Li,1.6,hgbs-5,002-002,bk,4,64,2,128,0.5,0.3760844879422613,1,0.007226954922188738,0.006,15.087429514768717,2.0 +Li-Li,1.6,hgbs-5,002-002,bk,4,64,4,256,0.25,0.18804224397113065,1,0.0036097976210195345,0.012,15.087429514768717,2.0 +Li-Li,1.6,hgbs-5,002-002,bk,4,64,1,64,1.0,0.7521689758845226,2,0.0014464816240677498,0.006,15.087429514768717,2.0 +Li-Li,1.6,hgbs-5,002-002,bk,4,64,2,128,0.5,0.3760844879422613,2,0.0003605707786153931,0.012,15.087429514768717,2.0 +Li-Li,1.6,hgbs-5,002-002,bk,4,64,4,256,0.25,0.18804224397113065,2,9.007740561220281e-05,0.024,15.087429514768717,2.0 +Li-Li,1.6,hgbs-5,002-002,bk,4,64,1,64,1.0,0.7521689758845226,4,1.926699659108816e-06,0.03,15.087429514768717,2.0 +Li-Li,1.6,hgbs-5,002-002,bk,4,64,2,128,0.5,0.3760844879422613,4,1.2079481495491223e-07,0.058,15.087429514768717,2.0 +Li-Li,1.6,hgbs-5,002-002,bk,4,64,4,256,0.25,0.18804224397113065,4,7.555650234422414e-09,0.118,15.087429514768717,2.0 +Li-Li,1.6,hgbs-5,002-002,bk,4,256,1,256,1.0,0.7521689758845226,1,0.0061446946126420396,0.012,15.087429514768717,2.0 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+Li-Li,7.27,hgbs-5,004-008,bk,12,64,4,256,0.25,0.39269908169872125,2,1.040338909768231e-05,7.199,17.168064372685585,10.346434932020678 +Li-Li,7.27,hgbs-5,004-008,bk,12,64,1,64,1.0,1.570796326794885,4,2.0979556356558464e-06,8.221,17.168064372685585,10.346434932020678 +Li-Li,7.27,hgbs-5,004-008,bk,12,64,2,128,0.5,0.7853981633974425,4,1.2449871444785094e-07,17.21,17.168064372685585,10.346434932020678 +Li-Li,7.27,hgbs-5,004-008,bk,12,64,4,256,0.25,0.39269908169872125,4,7.686302525621918e-09,35.982,17.168064372685585,10.346434932020678 +Li-Li,7.27,hgbs-5,004-008,bk,12,256,1,256,1.0,1.570796326794885,1,0.02328463836327528,3.716,17.168064372685585,10.346434932020678 +Li-Li,7.27,hgbs-5,004-008,bk,12,256,2,512,0.5,0.7853981633974425,1,0.011671837686894889,7.628,17.168064372685585,10.346434932020678 +Li-Li,7.27,hgbs-5,004-008,bk,12,256,4,1024,0.25,0.39269908169872125,1,0.0058429923189261095,13.669,17.168064372685585,10.346434932020678 +Li-Li,7.27,hgbs-5,004-008,bk,12,256,1,256,1.0,1.570796326794885,2,0.0003608950380693979,7.22,17.168064372685585,10.346434932020678 +Li-Li,7.27,hgbs-5,004-008,bk,12,256,2,512,0.5,0.7853981633974425,2,8.836798443642215e-05,15.124,17.168064372685585,10.346434932020678 +Li-Li,7.27,hgbs-5,004-008,bk,12,256,4,1024,0.25,0.39269908169872125,2,2.198330361761633e-05,28.821,17.168064372685585,10.346434932020678 +Li-Li,7.27,hgbs-5,004-008,bk,12,256,1,256,1.0,1.570796326794885,4,3.6963602164122687e-06,36.556,17.168064372685585,10.346434932020678 +Li-Li,7.27,hgbs-5,004-008,bk,12,256,2,512,0.5,0.7853981633974425,4,2.2391190545420914e-07,73.439,17.168064372685585,10.346434932020678 +Li-Li,7.27,hgbs-5,004-008,bk,12,256,4,1024,0.25,0.39269908169872125,4,1.3903973903864505e-08,146.084,17.168064372685585,10.346434932020678 +Li-Li,7.27,hgbs-5,004-008,bk,12,512,1,512,1.0,1.570796326794885,1,0.0164505304524732,7.677,17.168064372685585,10.346434932020678 +Li-Li,7.27,hgbs-5,004-008,bk,12,512,2,1024,0.5,0.7853981633974425,1,0.008240773069649342,15.331,17.168064372685585,10.346434932020678 +Li-Li,7.27,hgbs-5,004-008,bk,12,512,4,2048,0.25,0.39269908169872125,1,0.004124222566348104,29.614,17.168064372685585,10.346434932020678 +Li-Li,7.27,hgbs-5,004-008,bk,12,512,1,512,1.0,1.570796326794885,2,0.0005708466993684464,14.54,17.168064372685585,10.346434932020678 +Li-Li,7.27,hgbs-5,004-008,bk,12,512,2,1024,0.5,0.7853981633974425,2,0.00014033667510469463,29.388,17.168064372685585,10.346434932020678 +Li-Li,7.27,hgbs-5,004-008,bk,12,512,4,2048,0.25,0.39269908169872125,2,3.494526057643225e-05,58.442,17.168064372685585,10.346434932020678 +Li-Li,7.27,hgbs-5,004-008,bk,12,512,1,512,1.0,1.570796326794885,4,4.633821716052736e-06,74.242,17.168064372685585,10.346434932020678 +Li-Li,7.27,hgbs-5,004-008,bk,12,512,2,1024,0.5,0.7853981633974425,4,2.9136271384023284e-07,149.685,17.168064372685585,10.346434932020678 +Li-Li,7.27,hgbs-5,004-008,bk,12,512,4,2048,0.25,0.39269908169872125,4,1.8268332939146455e-08,293.35,17.168064372685585,10.346434932020678 +Li-Li,7.98,hgbs-5,004-008,bk,12,64,1,64,1.0,1.5707963267948994,1,0.013076193076584516,0.921,17.82572247748205,11.840124017148447 +Li-Li,7.98,hgbs-5,004-008,bk,12,64,2,128,0.5,0.7853981633974497,1,0.006519899016876062,1.777,17.82572247748205,11.840124017148447 +Li-Li,7.98,hgbs-5,004-008,bk,12,64,4,256,0.25,0.39269908169872486,1,0.00325515655060641,3.714,17.82572247748205,11.840124017148447 +Li-Li,7.98,hgbs-5,004-008,bk,12,64,1,64,1.0,1.5707963267948994,2,0.00020993872414479608,1.865,17.82572247748205,11.840124017148447 +Li-Li,7.98,hgbs-5,004-008,bk,12,64,2,128,0.5,0.7853981633974497,2,5.125698197617634e-05,3.142,17.82572247748205,11.840124017148447 +Li-Li,7.98,hgbs-5,004-008,bk,12,64,4,256,0.25,0.39269908169872486,2,1.274141927165933e-05,7.168,17.82572247748205,11.840124017148447 +Li-Li,7.98,hgbs-5,004-008,bk,12,64,1,64,1.0,1.5707963267948994,4,2.1781376203939093e-06,8.721,17.82572247748205,11.840124017148447 +Li-Li,7.98,hgbs-5,004-008,bk,12,64,2,128,0.5,0.7853981633974497,4,1.3022073295509592e-07,18.06,17.82572247748205,11.840124017148447 +Li-Li,7.98,hgbs-5,004-008,bk,12,64,4,256,0.25,0.39269908169872486,4,8.05226251647356e-09,35.859,17.82572247748205,11.840124017148447 +Li-Li,7.98,hgbs-5,004-008,bk,12,256,1,256,1.0,1.5707963267948994,1,0.06679586290192935,3.773,17.82572247748205,11.840124017148447 +Li-Li,7.98,hgbs-5,004-008,bk,12,256,2,512,0.5,0.7853981633974497,1,0.0335101165637193,7.644,17.82572247748205,11.840124017148447 +Li-Li,7.98,hgbs-5,004-008,bk,12,256,4,1024,0.25,0.39269908169872486,1,0.01677810637902082,14.184,17.82572247748205,11.840124017148447 +Li-Li,7.98,hgbs-5,004-008,bk,12,256,1,256,1.0,1.5707963267948994,2,0.0008454143127877448,6.385,17.82572247748205,11.840124017148447 +Li-Li,7.98,hgbs-5,004-008,bk,12,256,2,512,0.5,0.7853981633974497,2,0.0002107234122072167,14.117,17.82572247748205,11.840124017148447 +Li-Li,7.98,hgbs-5,004-008,bk,12,256,4,1024,0.25,0.39269908169872486,2,5.264410952454422e-05,26.237,17.82572247748205,11.840124017148447 +Li-Li,7.98,hgbs-5,004-008,bk,12,256,1,256,1.0,1.5707963267948994,4,3.523229019831363e-06,34.357,17.82572247748205,11.840124017148447 +Li-Li,7.98,hgbs-5,004-008,bk,12,256,2,512,0.5,0.7853981633974497,4,2.1520758062906883e-07,67.621,17.82572247748205,11.840124017148447 +Li-Li,7.98,hgbs-5,004-008,bk,12,256,4,1024,0.25,0.39269908169872486,4,1.3386886396473398e-08,144.134,17.82572247748205,11.840124017148447 +Li-Li,7.98,hgbs-5,004-008,bk,12,512,1,512,1.0,1.5707963267948994,1,0.13734230580901205,7.384,17.82572247748205,11.840124017148447 +Li-Li,7.98,hgbs-5,004-008,bk,12,512,2,1024,0.5,0.7853981633974497,1,0.06898163215958822,14.627,17.82572247748205,11.840124017148447 +Li-Li,7.98,hgbs-5,004-008,bk,12,512,4,2048,0.25,0.39269908169872486,1,0.03454310282388459,29.47,17.82572247748205,11.840124017148447 +Li-Li,7.98,hgbs-5,004-008,bk,12,512,1,512,1.0,1.5707963267948994,2,0.0017444378734977532,13.931,17.82572247748205,11.840124017148447 +Li-Li,7.98,hgbs-5,004-008,bk,12,512,2,1024,0.5,0.7853981633974497,2,0.0004361644687999674,29.349,17.82572247748205,11.840124017148447 +Li-Li,7.98,hgbs-5,004-008,bk,12,512,4,2048,0.25,0.39269908169872486,2,0.00010904494253481111,57.382,17.82572247748205,11.840124017148447 +Li-Li,7.98,hgbs-5,004-008,bk,12,512,1,512,1.0,1.5707963267948994,4,2.970227778676101e-06,71.517,17.82572247748205,11.840124017148447 +Li-Li,7.98,hgbs-5,004-008,bk,12,512,2,1024,0.5,0.7853981633974497,4,1.9970997256421146e-07,136.195,17.82572247748205,11.840124017148447 +Li-Li,7.98,hgbs-5,004-008,bk,12,512,4,2048,0.25,0.39269908169872486,4,1.2710208962142049e-08,274.916,17.82572247748205,11.840124017148447 diff --git a/baseline/state_errors/hgbs-5/bk/state_errors_Li.csv b/baseline/state_errors/hgbs-5/bk/state_errors_Li.csv new file mode 100644 index 00000000..ba7398fa --- /dev/null +++ b/baseline/state_errors/hgbs-5/bk/state_errors_Li.csv @@ -0,0 +1,195 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +Li,nan,hgbs-5,001-001,bk,2,64,1,64,1.0,0.215501353403793,1,2.286089127109703e-15,0.001,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,bk,2,64,2,128,0.5,0.1077506767018965,1,6.661338147750939e-16,0.001,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,bk,2,64,4,256,0.25,0.05387533835094825,1,1.772188612679574e-14,0.003,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,bk,2,64,1,64,1.0,0.215501353403793,2,3.510833468576701e-16,0.001,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,bk,2,64,2,128,0.5,0.1077506767018965,2,1.559379280465073e-14,0.002,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,bk,2,64,4,256,0.25,0.05387533835094825,2,1.4075881081297389e-14,0.004,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,bk,2,64,1,64,1.0,0.215501353403793,4,6.26169722837292e-15,0.005,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,bk,2,64,2,128,0.5,0.1077506767018965,4,4.0743256437179903e-14,0.012,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,bk,2,64,4,256,0.25,0.05387533835094825,4,1.705817845407646e-13,0.022,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,bk,2,256,1,256,1.0,0.215501353403793,1,9.338792278964869e-15,0.003,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,bk,2,256,2,512,0.5,0.1077506767018965,1,1.224080674111502e-15,0.005,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,bk,2,256,4,1024,0.25,0.05387533835094825,1,7.355577878478933e-14,0.01,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,bk,2,256,1,256,1.0,0.215501353403793,2,2.8426100110059218e-15,0.004,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,bk,2,256,2,512,0.5,0.1077506767018965,2,6.464103735998925e-14,0.009,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,bk,2,256,4,1024,0.25,0.05387533835094825,2,5.710068705613614e-14,0.018,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,bk,2,256,1,256,1.0,0.215501353403793,4,3.2319517578357355e-14,0.022,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,bk,2,256,2,512,0.5,0.1077506767018965,4,1.552087817666152e-13,0.044,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,bk,2,256,4,1024,0.25,0.05387533835094825,4,6.811997635325289e-13,0.088,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,bk,2,512,1,512,1.0,0.215501353403793,1,1.2677098998722225e-14,0.005,7.510665638972435,2.0 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+Li,nan,hgbs-5,003-009,bk,12,64,4,256,0.25,0.39269908169872203,4,3.7176323491404188e-09,19.227,10.81460532099265,13.058876858508349 +Li,nan,hgbs-5,003-009,bk,12,256,1,256,1.0,1.5707963267948881,1,0.0028695876948165843,2.316,10.81460532099265,13.058876858508349 +Li,nan,hgbs-5,003-009,bk,12,256,2,512,0.5,0.7853981633974441,1,0.0012484154559594548,4.234,10.81460532099265,13.058876858508349 +Li,nan,hgbs-5,003-009,bk,12,256,4,1024,0.25,0.39269908169872203,1,0.0005989967042795426,8.41,10.81460532099265,13.058876858508349 +Li,nan,hgbs-5,003-009,bk,12,256,1,256,1.0,1.5707963267948881,2,0.0005880447587925962,3.697,10.81460532099265,13.058876858508349 +Li,nan,hgbs-5,003-009,bk,12,256,2,512,0.5,0.7853981633974441,2,0.00014647039833054918,7.767,10.81460532099265,13.058876858508349 +Li,nan,hgbs-5,003-009,bk,12,256,4,1024,0.25,0.39269908169872203,2,3.6584338492132734e-05,16.802,10.81460532099265,13.058876858508349 +Li,nan,hgbs-5,003-009,bk,12,256,1,256,1.0,1.5707963267948881,4,1.2299471753870907e-06,20.444,10.81460532099265,13.058876858508349 +Li,nan,hgbs-5,003-009,bk,12,256,2,512,0.5,0.7853981633974441,4,7.670065895423163e-08,42.084,10.81460532099265,13.058876858508349 +Li,nan,hgbs-5,003-009,bk,12,256,4,1024,0.25,0.39269908169872203,4,4.792079422821447e-09,83.428,10.81460532099265,13.058876858508349 +Li,nan,hgbs-5,003-009,bk,12,512,1,512,1.0,1.5707963267948881,1,0.004315578380373521,3.594,10.81460532099265,13.058876858508349 +Li,nan,hgbs-5,003-009,bk,12,512,2,1024,0.5,0.7853981633974441,1,0.0016662221731250373,7.835,10.81460532099265,13.058876858508349 +Li,nan,hgbs-5,003-009,bk,12,512,4,2048,0.25,0.39269908169872203,1,0.0007602103057892245,16.852,10.81460532099265,13.058876858508349 +Li,nan,hgbs-5,003-009,bk,12,512,1,512,1.0,1.5707963267948881,2,0.001065488205337183,7.851,10.81460532099265,13.058876858508349 +Li,nan,hgbs-5,003-009,bk,12,512,2,1024,0.5,0.7853981633974441,2,0.0002660295726075224,16.323,10.81460532099265,13.058876858508349 +Li,nan,hgbs-5,003-009,bk,12,512,4,2048,0.25,0.39269908169872203,2,6.648590620225484e-05,32.822,10.81460532099265,13.058876858508349 +Li,nan,hgbs-5,003-009,bk,12,512,1,512,1.0,1.5707963267948881,4,1.8900828918625688e-06,43.855,10.81460532099265,13.058876858508349 +Li,nan,hgbs-5,003-009,bk,12,512,2,1024,0.5,0.7853981633974441,4,1.199544433843223e-07,81.84,10.81460532099265,13.058876858508349 +Li,nan,hgbs-5,003-009,bk,12,512,4,2048,0.25,0.39269908169872203,4,7.52566101565908e-09,165.648,10.81460532099265,13.058876858508349 diff --git a/baseline/state_errors/hgbs-5/bk/state_errors_N.csv b/baseline/state_errors/hgbs-5/bk/state_errors_N.csv new file mode 100644 index 00000000..9e3e351d --- /dev/null +++ b/baseline/state_errors/hgbs-5/bk/state_errors_N.csv @@ -0,0 +1,195 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +N,nan,hgbs-5,001-001,bk,2,64,1,64,1.0,0.5983372820531593,1,1.042206157031943e-14,0.001,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,bk,2,64,2,128,0.5,0.29916864102657964,1,1.508024561581292e-14,0.001,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,bk,2,64,4,256,0.25,0.14958432051328982,1,1.0823962785272514e-14,0.003,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,bk,2,64,1,64,1.0,0.5983372820531593,2,1.2959208739370123e-14,0.001,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,bk,2,64,2,128,0.5,0.29916864102657964,2,1.4126033808751265e-14,0.002,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,bk,2,64,4,256,0.25,0.14958432051328982,2,4.781440693916055e-14,0.004,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,bk,2,64,1,64,1.0,0.5983372820531593,4,4.1729361054938644e-14,0.006,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,bk,2,64,2,128,0.5,0.29916864102657964,4,2.2591060794550186e-14,0.011,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,bk,2,64,4,256,0.25,0.14958432051328982,4,5.160498268576016e-14,0.023,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,bk,2,256,1,256,1.0,0.5983372820531593,1,3.672355303117524e-14,0.003,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,bk,2,256,2,512,0.5,0.29916864102657964,1,5.6361863570604346e-14,0.005,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,bk,2,256,4,1024,0.25,0.14958432051328982,1,3.4426089786928816e-14,0.011,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,bk,2,256,1,256,1.0,0.5983372820531593,2,4.8511537756502665e-14,0.004,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,bk,2,256,2,512,0.5,0.29916864102657964,2,5.266542764194288e-14,0.009,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,bk,2,256,4,1024,0.25,0.14958432051328982,2,1.9396435284066454e-13,0.018,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,bk,2,256,1,256,1.0,0.5983372820531593,4,1.6730162400139225e-13,0.022,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,bk,2,256,2,512,0.5,0.29916864102657964,4,1.003526164076354e-13,0.044,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,bk,2,256,4,1024,0.25,0.14958432051328982,4,1.5811417932477258e-13,0.089,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,bk,2,512,1,512,1.0,0.5983372820531593,1,3.710952637038971e-15,0.005,54.46661462815728,2.0 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+N,nan,hgbs-5,005-007,bk,12,256,1,256,1.0,1.5707963267949405,4,4.855545314982437e-07,15.351,60.87296186322471,16.850219434118046 +N,nan,hgbs-5,005-007,bk,12,256,2,512,0.5,0.7853981633974703,4,3.043987252009571e-08,30.715,60.87296186322471,16.850219434118046 +N,nan,hgbs-5,005-007,bk,12,256,4,1024,0.25,0.39269908169873513,4,1.904005142399387e-09,61.967,60.87296186322471,16.850219434118046 +N,nan,hgbs-5,005-007,bk,12,512,1,512,1.0,1.5707963267949405,1,0.011788303927039853,3.031,60.87296186322471,16.850219434118046 +N,nan,hgbs-5,005-007,bk,12,512,2,1024,0.5,0.7853981633974703,1,0.005862397075601775,6.227,60.87296186322471,16.850219434118046 +N,nan,hgbs-5,005-007,bk,12,512,4,2048,0.25,0.39269908169873513,1,0.002930846916591079,12.617,60.87296186322471,16.850219434118046 +N,nan,hgbs-5,005-007,bk,12,512,1,512,1.0,1.5707963267949405,2,0.0019416510874176681,6.411,60.87296186322471,16.850219434118046 +N,nan,hgbs-5,005-007,bk,12,512,2,1024,0.5,0.7853981633974703,2,0.0004850097322944961,12.101,60.87296186322471,16.850219434118046 +N,nan,hgbs-5,005-007,bk,12,512,4,2048,0.25,0.39269908169873513,2,0.00012122727392187292,25.01,60.87296186322471,16.850219434118046 +N,nan,hgbs-5,005-007,bk,12,512,1,512,1.0,1.5707963267949405,4,9.731943393202523e-07,31.261,60.87296186322471,16.850219434118046 +N,nan,hgbs-5,005-007,bk,12,512,2,1024,0.5,0.7853981633974703,4,6.101038109087099e-08,63.184,60.87296186322471,16.850219434118046 +N,nan,hgbs-5,005-007,bk,12,512,4,2048,0.25,0.39269908169873513,4,3.81612271250457e-09,123.016,60.87296186322471,16.850219434118046 diff --git a/baseline/state_errors/hgbs-5/bk/state_errors_Ne.csv b/baseline/state_errors/hgbs-5/bk/state_errors_Ne.csv new file mode 100644 index 00000000..900af144 --- /dev/null +++ b/baseline/state_errors/hgbs-5/bk/state_errors_Ne.csv @@ -0,0 +1,168 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +Ne,nan,hgbs-5,002-002,bk,4,64,1,64,1.0,1.5707963267948495,1,4.6469716492123835e-05,0.006,129.17754149636303,3.3807933314839715 +Ne,nan,hgbs-5,002-002,bk,4,64,2,128,0.5,0.7853981633974247,1,2.184552778613761e-05,0.011,129.17754149636303,3.3807933314839715 +Ne,nan,hgbs-5,002-002,bk,4,64,4,256,0.25,0.39269908169871237,1,1.077192990967251e-05,0.023,129.17754149636303,3.3807933314839715 +Ne,nan,hgbs-5,002-002,bk,4,64,1,64,1.0,1.5707963267948495,2,1.791831068407067e-05,0.011,129.17754149636303,3.3807933314839715 +Ne,nan,hgbs-5,002-002,bk,4,64,2,128,0.5,0.7853981633974247,2,4.1681418688021756e-06,0.022,129.17754149636303,3.3807933314839715 +Ne,nan,hgbs-5,002-002,bk,4,64,4,256,0.25,0.39269908169871237,2,1.024865403278966e-06,0.045,129.17754149636303,3.3807933314839715 +Ne,nan,hgbs-5,002-002,bk,4,64,1,64,1.0,1.5707963267948495,4,5.282072539289154e-07,0.056,129.17754149636303,3.3807933314839715 +Ne,nan,hgbs-5,002-002,bk,4,64,2,128,0.5,0.7853981633974247,4,2.9179151641527363e-08,0.112,129.17754149636303,3.3807933314839715 +Ne,nan,hgbs-5,002-002,bk,4,64,4,256,0.25,0.39269908169871237,4,1.7714524631879364e-09,0.223,129.17754149636303,3.3807933314839715 +Ne,nan,hgbs-5,002-002,bk,4,256,1,256,1.0,1.5707963267948495,1,2.226662235928683e-05,0.023,129.17754149636303,3.3807933314839715 +Ne,nan,hgbs-5,002-002,bk,4,256,2,512,0.5,0.7853981633974247,1,1.0454636781315635e-05,0.047,129.17754149636303,3.3807933314839715 +Ne,nan,hgbs-5,002-002,bk,4,256,4,1024,0.25,0.39269908169871237,1,5.153996183156217e-06,0.091,129.17754149636303,3.3807933314839715 +Ne,nan,hgbs-5,002-002,bk,4,256,1,256,1.0,1.5707963267948495,2,8.55264128056993e-06,0.045,129.17754149636303,3.3807933314839715 +Ne,nan,hgbs-5,002-002,bk,4,256,2,512,0.5,0.7853981633974247,2,1.985059761880013e-06,0.09,129.17754149636303,3.3807933314839715 +Ne,nan,hgbs-5,002-002,bk,4,256,4,1024,0.25,0.39269908169871237,2,4.878267184576572e-07,0.18,129.17754149636303,3.3807933314839715 +Ne,nan,hgbs-5,002-002,bk,4,256,1,256,1.0,1.5707963267948495,4,2.520798765886872e-07,0.223,129.17754149636303,3.3807933314839715 +Ne,nan,hgbs-5,002-002,bk,4,256,2,512,0.5,0.7853981633974247,4,1.3920085426968845e-08,0.449,129.17754149636303,3.3807933314839715 +Ne,nan,hgbs-5,002-002,bk,4,256,4,1024,0.25,0.39269908169871237,4,8.450233379210229e-10,0.898,129.17754149636303,3.3807933314839715 +Ne,nan,hgbs-5,002-002,bk,4,512,1,512,1.0,1.5707963267948495,1,4.229944369189285e-05,0.046,129.17754149636303,3.3807933314839715 +Ne,nan,hgbs-5,002-002,bk,4,512,2,1024,0.5,0.7853981633974247,1,1.9868722750203944e-05,0.09,129.17754149636303,3.3807933314839715 +Ne,nan,hgbs-5,002-002,bk,4,512,4,2048,0.25,0.39269908169871237,1,9.796925657486824e-06,0.183,129.17754149636303,3.3807933314839715 +Ne,nan,hgbs-5,002-002,bk,4,512,1,512,1.0,1.5707963267948495,2,1.6262737271657124e-05,0.09,129.17754149636303,3.3807933314839715 +Ne,nan,hgbs-5,002-002,bk,4,512,2,1024,0.5,0.7853981633974247,2,3.775328272711889e-06,0.179,129.17754149636303,3.3807933314839715 +Ne,nan,hgbs-5,002-002,bk,4,512,4,2048,0.25,0.39269908169871237,2,9.278281420618514e-07,0.355,129.17754149636303,3.3807933314839715 +Ne,nan,hgbs-5,002-002,bk,4,512,1,512,1.0,1.5707963267948495,4,4.793658964755174e-07,0.452,129.17754149636303,3.3807933314839715 +Ne,nan,hgbs-5,002-002,bk,4,512,2,1024,0.5,0.7853981633974247,4,2.647328635984928e-08,0.892,129.17754149636303,3.3807933314839715 +Ne,nan,hgbs-5,002-002,bk,4,512,4,2048,0.25,0.39269908169871237,4,1.6071274915699768e-09,1.834,129.17754149636303,3.3807933314839715 +Ne,nan,hgbs-5,002-004,bk,6,64,1,64,1.0,1.5707963267948832,1,0.00012366564998784842,0.026,129.39841800549843,3.8962109808573757 +Ne,nan,hgbs-5,002-004,bk,6,64,2,128,0.5,0.7853981633974416,1,5.769355649672508e-05,0.052,129.39841800549843,3.8962109808573757 +Ne,nan,hgbs-5,002-004,bk,6,64,4,256,0.25,0.3926990816987208,1,2.838191692333973e-05,0.103,129.39841800549843,3.8962109808573757 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+Ne,nan,hgbs-5,002-004,bk,6,256,2,512,0.5,0.7853981633974416,1,8.435855627992095e-05,0.203,129.39841800549843,3.8962109808573757 +Ne,nan,hgbs-5,002-004,bk,6,256,4,1024,0.25,0.3926990816987208,1,4.1515795692420384e-05,0.403,129.39841800549843,3.8962109808573757 +Ne,nan,hgbs-5,002-004,bk,6,256,1,256,1.0,1.5707963267948832,2,5.1932936426659065e-05,0.202,129.39841800549843,3.8962109808573757 +Ne,nan,hgbs-5,002-004,bk,6,256,2,512,0.5,0.7853981633974416,2,1.2061270642867136e-05,0.408,129.39841800549843,3.8962109808573757 +Ne,nan,hgbs-5,002-004,bk,6,256,4,1024,0.25,0.3926990816987208,2,2.962879341042137e-06,0.814,129.39841800549843,3.8962109808573757 +Ne,nan,hgbs-5,002-004,bk,6,256,1,256,1.0,1.5707963267948832,4,1.209495944619499e-06,1.019,129.39841800549843,3.8962109808573757 +Ne,nan,hgbs-5,002-004,bk,6,256,2,512,0.5,0.7853981633974416,4,6.871199460088064e-08,2.04,129.39841800549843,3.8962109808573757 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+Ne,nan,hgbs-5,002-004,bk,6,512,1,512,1.0,1.5707963267948832,4,1.4382007351546346e-06,2.073,129.39841800549843,3.8962109808573757 +Ne,nan,hgbs-5,002-004,bk,6,512,2,1024,0.5,0.7853981633974416,4,8.168976384099115e-08,4.264,129.39841800549843,3.8962109808573757 +Ne,nan,hgbs-5,002-004,bk,6,512,4,2048,0.25,0.3926990816987208,4,4.990265147506406e-09,8.62,129.39841800549843,3.8962109808573757 +Ne,nan,hgbs-5,004-004,bk,8,64,1,64,1.0,1.570796326794983,1,0.00015938100945796964,0.103,132.11608635800937,12.900881510848194 +Ne,nan,hgbs-5,004-004,bk,8,64,2,128,0.5,0.7853981633974915,1,7.963850623981732e-05,0.203,132.11608635800937,12.900881510848194 +Ne,nan,hgbs-5,004-004,bk,8,64,4,256,0.25,0.39269908169874573,1,3.981287694070843e-05,0.402,132.11608635800937,12.900881510848194 +Ne,nan,hgbs-5,004-004,bk,8,64,1,64,1.0,1.570796326794983,2,6.214640372391112e-06,0.211,132.11608635800937,12.900881510848194 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b/baseline/state_errors/hgbs-5/bk/state_errors_O.csv new file mode 100644 index 00000000..b079fec0 --- /dev/null +++ b/baseline/state_errors/hgbs-5/bk/state_errors_O.csv @@ -0,0 +1,168 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +O,nan,hgbs-5,002-002,bk,4,64,1,64,1.0,1.5707963267948621,1,0.006504387415079352,0.003,76.02813086020299,3.3365291020163 +O,nan,hgbs-5,002-002,bk,4,64,2,128,0.5,0.7853981633974311,1,0.0032337221870524136,0.007,76.02813086020299,3.3365291020163 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expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +B-B,1.02,hgbs-5,002-002,jw,4,64,1,64,1.0,1.5237659331453606,1,0.006830008262504536,0.003,49.46298259497875,2.0 +B-B,1.02,hgbs-5,002-002,jw,4,64,2,128,0.5,0.7618829665726803,1,0.00334070567024756,0.007,49.46298259497875,2.0 +B-B,1.02,hgbs-5,002-002,jw,4,64,4,256,0.25,0.38094148328634014,1,0.0016609814924744668,0.014,49.46298259497875,2.0 +B-B,1.02,hgbs-5,002-002,jw,4,64,1,64,1.0,1.5237659331453606,2,0.0015515197194725906,0.007,49.46298259497875,2.0 +B-B,1.02,hgbs-5,002-002,jw,4,64,2,128,0.5,0.7618829665726803,2,0.00038707989895509946,0.013,49.46298259497875,2.0 +B-B,1.02,hgbs-5,002-002,jw,4,64,4,256,0.25,0.38094148328634014,2,9.672013090350832e-05,0.027,49.46298259497875,2.0 +B-B,1.02,hgbs-5,002-002,jw,4,64,1,64,1.0,1.5237659331453606,4,1.6402114045285088e-06,0.033,49.46298259497875,2.0 +B-B,1.02,hgbs-5,002-002,jw,4,64,2,128,0.5,0.7618829665726803,4,1.0311969656662581e-07,0.067,49.46298259497875,2.0 +B-B,1.02,hgbs-5,002-002,jw,4,64,4,256,0.25,0.38094148328634014,4,6.454465826416269e-09,0.133,49.46298259497875,2.0 +B-B,1.02,hgbs-5,002-002,jw,4,256,1,256,1.0,1.5237659331453606,1,0.023454989875239085,0.014,49.46298259497875,2.0 +B-B,1.02,hgbs-5,002-002,jw,4,256,2,512,0.5,0.7618829665726803,1,0.01140462635044699,0.028,49.46298259497875,2.0 +B-B,1.02,hgbs-5,002-002,jw,4,256,4,1024,0.25,0.38094148328634014,1,0.00566142418169368,0.056,49.46298259497875,2.0 +B-B,1.02,hgbs-5,002-002,jw,4,256,1,256,1.0,1.5237659331453606,2,0.006141906948329895,0.027,49.46298259497875,2.0 +B-B,1.02,hgbs-5,002-002,jw,4,256,2,512,0.5,0.7618829665726803,2,0.0015324400009379198,0.054,49.46298259497875,2.0 +B-B,1.02,hgbs-5,002-002,jw,4,256,4,1024,0.25,0.38094148328634014,2,0.00038292067440556885,0.106,49.46298259497875,2.0 +B-B,1.02,hgbs-5,002-002,jw,4,256,1,256,1.0,1.5237659331453606,4,6.524310578661651e-06,0.133,49.46298259497875,2.0 +B-B,1.02,hgbs-5,002-002,jw,4,256,2,512,0.5,0.7618829665726803,4,4.102235782358744e-07,0.275,49.46298259497875,2.0 +B-B,1.02,hgbs-5,002-002,jw,4,256,4,1024,0.25,0.38094148328634014,4,2.5677372192766304e-08,0.54,49.46298259497875,2.0 +B-B,1.02,hgbs-5,002-002,jw,4,512,1,512,1.0,1.5237659331453606,1,0.027325744148700988,0.027,49.46298259497875,2.0 +B-B,1.02,hgbs-5,002-002,jw,4,512,2,1024,0.5,0.7618829665726803,1,0.012650813241732997,0.054,49.46298259497875,2.0 +B-B,1.02,hgbs-5,002-002,jw,4,512,4,2048,0.25,0.38094148328634014,1,0.006193032730603389,0.109,49.46298259497875,2.0 +B-B,1.02,hgbs-5,002-002,jw,4,512,1,512,1.0,1.5237659331453606,2,0.012042479171189299,0.053,49.46298259497875,2.0 +B-B,1.02,hgbs-5,002-002,jw,4,512,2,1024,0.5,0.7618829665726803,2,0.003005018543882068,0.108,49.46298259497875,2.0 +B-B,1.02,hgbs-5,002-002,jw,4,512,4,2048,0.25,0.38094148328634014,2,0.000750904777747501,0.217,49.46298259497875,2.0 +B-B,1.02,hgbs-5,002-002,jw,4,512,1,512,1.0,1.5237659331453606,4,1.2911729048583509e-05,0.267,49.46298259497875,2.0 +B-B,1.02,hgbs-5,002-002,jw,4,512,2,1024,0.5,0.7618829665726803,4,8.119984075199395e-07,0.538,49.46298259497875,2.0 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+B-B,4.65,hgbs-5,004-008,jw,12,256,4,1024,0.25,0.39269908169871737,4,1.6568602035544307e-09,112.537,52.598466769342764,8.671044118525131 +B-B,4.65,hgbs-5,004-008,jw,12,512,1,512,1.0,1.5707963267948695,1,0.00552387450938707,5.029,52.598466769342764,8.671044118525131 +B-B,4.65,hgbs-5,004-008,jw,12,512,2,1024,0.5,0.7853981633974347,1,0.002970190412454152,11.301,52.598466769342764,8.671044118525131 +B-B,4.65,hgbs-5,004-008,jw,12,512,4,2048,0.25,0.39269908169871737,1,0.001566712249232665,22.525,52.598466769342764,8.671044118525131 +B-B,4.65,hgbs-5,004-008,jw,12,512,1,512,1.0,1.5707963267948695,2,0.0010429552873884222,12.229,52.598466769342764,8.671044118525131 +B-B,4.65,hgbs-5,004-008,jw,12,512,2,1024,0.5,0.7853981633974347,2,0.0002605478617695042,22.263,52.598466769342764,8.671044118525131 +B-B,4.65,hgbs-5,004-008,jw,12,512,4,2048,0.25,0.39269908169871737,2,6.512507257632018e-05,42.533,52.598466769342764,8.671044118525131 +B-B,4.65,hgbs-5,004-008,jw,12,512,1,512,1.0,1.5707963267948695,4,4.091291619277502e-07,53.61,52.598466769342764,8.671044118525131 +B-B,4.65,hgbs-5,004-008,jw,12,512,2,1024,0.5,0.7853981633974347,4,2.5960760878225696e-08,108.394,52.598466769342764,8.671044118525131 +B-B,4.65,hgbs-5,004-008,jw,12,512,4,2048,0.25,0.39269908169871737,4,1.6296028610684642e-09,211.396,52.598466769342764,8.671044118525131 +B-B,5.1,hgbs-5,004-008,jw,12,64,1,64,1.0,1.5707963267949157,1,0.005334626255058126,1.102,52.539001945196645,8.555554082820336 +B-B,5.1,hgbs-5,004-008,jw,12,64,2,128,0.5,0.7853981633974578,1,0.002662208139924834,1.5,52.539001945196645,8.555554082820336 +B-B,5.1,hgbs-5,004-008,jw,12,64,4,256,0.25,0.3926990816987289,1,0.0013310912130684418,3.163,52.539001945196645,8.555554082820336 +B-B,5.1,hgbs-5,004-008,jw,12,64,1,64,1.0,1.5707963267949157,2,0.00019512807208828505,2.071,52.539001945196645,8.555554082820336 +B-B,5.1,hgbs-5,004-008,jw,12,64,2,128,0.5,0.7853981633974578,2,4.876247180738155e-05,3.167,52.539001945196645,8.555554082820336 +B-B,5.1,hgbs-5,004-008,jw,12,64,4,256,0.25,0.3926990816987289,2,1.2189391890169185e-05,6.278,52.539001945196645,8.555554082820336 +B-B,5.1,hgbs-5,004-008,jw,12,64,1,64,1.0,1.5707963267949157,4,2.2828409793015127e-07,8.481,52.539001945196645,8.555554082820336 +B-B,5.1,hgbs-5,004-008,jw,12,64,2,128,0.5,0.7853981633974578,4,1.4124796797112945e-08,18.082,52.539001945196645,8.555554082820336 +B-B,5.1,hgbs-5,004-008,jw,12,64,4,256,0.25,0.3926990816987289,4,8.806806739871644e-10,33.623,52.539001945196645,8.555554082820336 +B-B,5.1,hgbs-5,004-008,jw,12,256,1,256,1.0,1.5707963267949157,1,0.006485179630389687,3.205,52.539001945196645,8.555554082820336 +B-B,5.1,hgbs-5,004-008,jw,12,256,2,512,0.5,0.7853981633974578,1,0.0034635924865185352,7.271,52.539001945196645,8.555554082820336 +B-B,5.1,hgbs-5,004-008,jw,12,256,4,1024,0.25,0.3926990816987289,1,0.0017926999615629198,13.18,52.539001945196645,8.555554082820336 +B-B,5.1,hgbs-5,004-008,jw,12,256,1,256,1.0,1.5707963267949157,2,0.0005568109334956282,6.712,52.539001945196645,8.555554082820336 +B-B,5.1,hgbs-5,004-008,jw,12,256,2,512,0.5,0.7853981633974578,2,0.00013918249492950532,13.118,52.539001945196645,8.555554082820336 +B-B,5.1,hgbs-5,004-008,jw,12,256,4,1024,0.25,0.3926990816987289,2,3.479435660146938e-05,27.92,52.539001945196645,8.555554082820336 +B-B,5.1,hgbs-5,004-008,jw,12,256,1,256,1.0,1.5707963267949157,4,5.002827311080282e-07,34.086,52.539001945196645,8.555554082820336 +B-B,5.1,hgbs-5,004-008,jw,12,256,2,512,0.5,0.7853981633974578,4,3.1041299161680067e-08,68.76,52.539001945196645,8.555554082820336 +B-B,5.1,hgbs-5,004-008,jw,12,256,4,1024,0.25,0.3926990816987289,4,1.9369349245804877e-09,140.331,52.539001945196645,8.555554082820336 +B-B,5.1,hgbs-5,004-008,jw,12,512,1,512,1.0,1.5707963267949157,1,0.005321297164818183,7.085,52.539001945196645,8.555554082820336 +B-B,5.1,hgbs-5,004-008,jw,12,512,2,1024,0.5,0.7853981633974578,1,0.002683678151716715,13.474,52.539001945196645,8.555554082820336 +B-B,5.1,hgbs-5,004-008,jw,12,512,4,2048,0.25,0.3926990816987289,1,0.001394732682655036,25.35,52.539001945196645,8.555554082820336 +B-B,5.1,hgbs-5,004-008,jw,12,512,1,512,1.0,1.5707963267949157,2,0.0011848734256181767,14.85,52.539001945196645,8.555554082820336 +B-B,5.1,hgbs-5,004-008,jw,12,512,2,1024,0.5,0.7853981633974578,2,0.0002960127240489149,29.792,52.539001945196645,8.555554082820336 +B-B,5.1,hgbs-5,004-008,jw,12,512,4,2048,0.25,0.3926990816987289,2,7.399038882905209e-05,56.934,52.539001945196645,8.555554082820336 +B-B,5.1,hgbs-5,004-008,jw,12,512,1,512,1.0,1.5707963267949157,4,3.932352895715222e-07,70.131,52.539001945196645,8.555554082820336 +B-B,5.1,hgbs-5,004-008,jw,12,512,2,1024,0.5,0.7853981633974578,4,2.5394982703365748e-08,143.997,52.539001945196645,8.555554082820336 +B-B,5.1,hgbs-5,004-008,jw,12,512,4,2048,0.25,0.3926990816987289,4,1.600723946922253e-09,286.673,52.539001945196645,8.555554082820336 diff --git a/baseline/state_errors/hgbs-5/jw/state_errors_B-H.csv b/baseline/state_errors/hgbs-5/jw/state_errors_B-H.csv new file mode 100644 index 00000000..bfb9d806 --- /dev/null +++ b/baseline/state_errors/hgbs-5/jw/state_errors_B-H.csv @@ -0,0 +1,1383 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +B-H,0.7,hgbs-5,002-002,jw,4,64,1,64,1.0,1.269838481381722,1,0.009004572183831817,0.003,25.268988043447326,2.0 +B-H,0.7,hgbs-5,002-002,jw,4,64,2,128,0.5,0.634919240690861,1,0.004418374804511362,0.007,25.268988043447326,2.0 +B-H,0.7,hgbs-5,002-002,jw,4,64,4,256,0.25,0.3174596203454305,1,0.0021990541772262196,0.014,25.268988043447326,2.0 +B-H,0.7,hgbs-5,002-002,jw,4,64,1,64,1.0,1.269838481381722,2,0.0019989940976265974,0.007,25.268988043447326,2.0 +B-H,0.7,hgbs-5,002-002,jw,4,64,2,128,0.5,0.634919240690861,2,0.0004905951248349918,0.013,25.268988043447326,2.0 +B-H,0.7,hgbs-5,002-002,jw,4,64,4,256,0.25,0.3174596203454305,2,0.00012209521658972013,0.026,25.268988043447326,2.0 +B-H,0.7,hgbs-5,002-002,jw,4,64,1,64,1.0,1.269838481381722,4,1.6417139784785146e-05,0.034,25.268988043447326,2.0 +B-H,0.7,hgbs-5,002-002,jw,4,64,2,128,0.5,0.634919240690861,4,1.019679296169427e-06,0.066,25.268988043447326,2.0 +B-H,0.7,hgbs-5,002-002,jw,4,64,4,256,0.25,0.3174596203454305,4,6.366386935430534e-08,0.13,25.268988043447326,2.0 +B-H,0.7,hgbs-5,002-002,jw,4,256,1,256,1.0,1.269838481381722,1,0.0055542068413599625,0.014,25.268988043447326,2.0 +B-H,0.7,hgbs-5,002-002,jw,4,256,2,512,0.5,0.634919240690861,1,0.0023211457986461177,0.027,25.268988043447326,2.0 +B-H,0.7,hgbs-5,002-002,jw,4,256,4,1024,0.25,0.3174596203454305,1,0.0010991901684928797,0.055,25.268988043447326,2.0 +B-H,0.7,hgbs-5,002-002,jw,4,256,1,256,1.0,1.269838481381722,2,0.003521760244624436,0.027,25.268988043447326,2.0 +B-H,0.7,hgbs-5,002-002,jw,4,256,2,512,0.5,0.634919240690861,2,0.0008642983877609945,0.053,25.268988043447326,2.0 +B-H,0.7,hgbs-5,002-002,jw,4,256,4,1024,0.25,0.3174596203454305,2,0.00021509841281476007,0.104,25.268988043447326,2.0 +B-H,0.7,hgbs-5,002-002,jw,4,256,1,256,1.0,1.269838481381722,4,3.373753204493198e-05,0.131,25.268988043447326,2.0 +B-H,0.7,hgbs-5,002-002,jw,4,256,2,512,0.5,0.634919240690861,4,2.2405069475412374e-06,0.268,25.268988043447326,2.0 +B-H,0.7,hgbs-5,002-002,jw,4,256,4,1024,0.25,0.3174596203454305,4,1.4211444027850076e-07,0.533,25.268988043447326,2.0 +B-H,0.7,hgbs-5,002-002,jw,4,512,1,512,1.0,1.269838481381722,1,0.010602940223652208,0.027,25.268988043447326,2.0 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+B-H,3.51,hgbs-5,004-008,jw,12,512,4,2048,0.25,0.3926990816987268,4,1.5158209607845798e-09,703.622,30.96061882179538,13.63939017452418 diff --git a/baseline/state_errors/hgbs-5/jw/state_errors_B.csv b/baseline/state_errors/hgbs-5/jw/state_errors_B.csv new file mode 100644 index 00000000..45631823 --- /dev/null +++ b/baseline/state_errors/hgbs-5/jw/state_errors_B.csv @@ -0,0 +1,195 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +B,nan,hgbs-5,001-001,jw,2,64,1,64,1.0,0.3108292364680014,1,2.795470146924422e-15,0.001,24.614481717137974,2.0 +B,nan,hgbs-5,001-001,jw,2,64,2,128,0.5,0.1554146182340007,1,2.3420180361420893e-15,0.001,24.614481717137974,2.0 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b/baseline/state_errors/hgbs-5/jw/state_errors_Be-Be.csv @@ -0,0 +1,1383 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +Be-Be,1.22,hgbs-5,002-002,jw,4,64,1,64,1.0,1.0260747988992436,1,0.02389308991029674,0.003,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,jw,4,64,2,128,0.5,0.5130373994496218,1,0.011942976653878378,0.006,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,jw,4,64,4,256,0.25,0.2565186997248109,1,0.005971042303304362,0.012,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,jw,4,64,1,64,1.0,1.0260747988992436,2,0.0006884031839411001,0.006,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,jw,4,64,2,128,0.5,0.5130373994496218,2,0.00017206256988757242,0.012,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,jw,4,64,4,256,0.25,0.2565186997248109,2,4.301325334195516e-05,0.025,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,jw,4,64,1,64,1.0,1.0260747988992436,4,7.24390755982067e-08,0.031,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,jw,4,64,2,128,0.5,0.5130373994496218,4,4.528902955543986e-09,0.066,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,jw,4,64,4,256,0.25,0.2565186997248109,4,2.8307019049003364e-10,0.135,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,jw,4,256,1,256,1.0,1.0260747988992436,1,0.026078759726158352,0.014,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,jw,4,256,2,512,0.5,0.5130373994496218,1,0.013009919956781373,0.028,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,jw,4,256,4,1024,0.25,0.2565186997248109,1,0.006501273501172795,0.054,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,jw,4,256,1,256,1.0,1.0260747988992436,2,0.002026210503957313,0.026,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,jw,4,256,2,512,0.5,0.5130373994496218,2,0.0005064200375956549,0.052,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,jw,4,256,4,1024,0.25,0.2565186997248109,2,0.0001265967197580815,0.103,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,jw,4,256,1,256,1.0,1.0260747988992436,4,2.35997562483605e-07,0.13,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,jw,4,256,2,512,0.5,0.5130373994496218,4,1.4759871398926434e-08,0.259,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,jw,4,256,4,1024,0.25,0.2565186997248109,4,9.226033486763296e-10,0.525,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,jw,4,512,1,512,1.0,1.0260747988992436,1,0.006643423769183978,0.026,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,jw,4,512,2,1024,0.5,0.5130373994496218,1,0.002838959515155319,0.053,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,jw,4,512,4,2048,0.25,0.2565186997248109,1,0.0013524666016055753,0.106,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,jw,4,512,1,512,1.0,1.0260747988992436,2,0.003914260494885804,0.052,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,jw,4,512,2,1024,0.5,0.5130373994496218,2,0.0009782984378907253,0.103,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,jw,4,512,4,2048,0.25,0.2565186997248109,2,0.000244557918231968,0.204,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,jw,4,512,1,512,1.0,1.0260747988992436,4,4.6241785451783616e-07,0.252,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,jw,4,512,2,1024,0.5,0.5130373994496218,4,2.8922030050433002e-08,0.517,29.345867149153015,2.0 +Be-Be,1.22,hgbs-5,002-002,jw,4,512,4,2048,0.25,0.2565186997248109,4,1.8078587545935585e-09,1.001,29.345867149153015,2.0 +Be-Be,1.77,hgbs-5,002-002,jw,4,64,1,64,1.0,0.9088207405458311,1,0.023292251828875066,0.003,29.522046001751217,2.0 +Be-Be,1.77,hgbs-5,002-002,jw,4,64,2,128,0.5,0.45441037027291553,1,0.011641427806576466,0.007,29.522046001751217,2.0 +Be-Be,1.77,hgbs-5,002-002,jw,4,64,4,256,0.25,0.22720518513645777,1,0.005820126799827124,0.013,29.522046001751217,2.0 +Be-Be,1.77,hgbs-5,002-002,jw,4,64,1,64,1.0,0.9088207405458311,2,0.00069981959703337,0.006,29.522046001751217,2.0 +Be-Be,1.77,hgbs-5,002-002,jw,4,64,2,128,0.5,0.45441037027291553,2,0.00017489964852506173,0.013,29.522046001751217,2.0 +Be-Be,1.77,hgbs-5,002-002,jw,4,64,4,256,0.25,0.22720518513645777,2,4.3721459841820394e-05,0.025,29.522046001751217,2.0 +Be-Be,1.77,hgbs-5,002-002,jw,4,64,1,64,1.0,0.9088207405458311,4,9.190537868008148e-08,0.031,29.522046001751217,2.0 +Be-Be,1.77,hgbs-5,002-002,jw,4,64,2,128,0.5,0.45441037027291553,4,5.745633462132732e-09,0.063,29.522046001751217,2.0 +Be-Be,1.77,hgbs-5,002-002,jw,4,64,4,256,0.25,0.22720518513645777,4,3.591362408053879e-10,0.131,29.522046001751217,2.0 +Be-Be,1.77,hgbs-5,002-002,jw,4,256,1,256,1.0,0.9088207405458311,1,0.006820125618392494,0.013,29.522046001751217,2.0 +Be-Be,1.77,hgbs-5,002-002,jw,4,256,2,512,0.5,0.45441037027291553,1,0.0033323419299236302,0.026,29.522046001751217,2.0 +Be-Be,1.77,hgbs-5,002-002,jw,4,256,4,1024,0.25,0.22720518513645777,1,0.0016563206564120167,0.052,29.522046001751217,2.0 +Be-Be,1.77,hgbs-5,002-002,jw,4,256,1,256,1.0,0.9088207405458311,2,0.0017451135785290781,0.025,29.522046001751217,2.0 +Be-Be,1.77,hgbs-5,002-002,jw,4,256,2,512,0.5,0.45441037027291553,2,0.00043614938890495575,0.051,29.522046001751217,2.0 +Be-Be,1.77,hgbs-5,002-002,jw,4,256,4,1024,0.25,0.22720518513645777,2,0.00010902928452739702,0.101,29.522046001751217,2.0 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+Be-Be,6.12,hgbs-5,004-008,jw,12,512,4,2048,0.25,0.39269908169872453,1,0.010774928677218583,22.344,31.555329071118102,6.193530124178167 +Be-Be,6.12,hgbs-5,004-008,jw,12,512,1,512,1.0,1.5707963267948981,2,0.09546957990578453,12.96,31.555329071118102,6.193530124178167 +Be-Be,6.12,hgbs-5,004-008,jw,12,512,2,1024,0.5,0.7853981633974491,2,0.023487543940660157,25.029,31.555329071118102,6.193530124178167 +Be-Be,6.12,hgbs-5,004-008,jw,12,512,4,2048,0.25,0.39269908169872453,2,0.005848421447304501,48.768,31.555329071118102,6.193530124178167 +Be-Be,6.12,hgbs-5,004-008,jw,12,512,1,512,1.0,1.5707963267948981,4,0.0007580504897271179,61.044,31.555329071118102,6.193530124178167 +Be-Be,6.12,hgbs-5,004-008,jw,12,512,2,1024,0.5,0.7853981633974491,4,5.015110779720482e-05,123.253,31.555329071118102,6.193530124178167 +Be-Be,6.12,hgbs-5,004-008,jw,12,512,4,2048,0.25,0.39269908169872453,4,3.17799467845582e-06,249.605,31.555329071118102,6.193530124178167 diff --git a/baseline/state_errors/hgbs-5/jw/state_errors_Be-H.csv b/baseline/state_errors/hgbs-5/jw/state_errors_Be-H.csv new file mode 100644 index 00000000..3ad92af7 --- /dev/null +++ b/baseline/state_errors/hgbs-5/jw/state_errors_Be-H.csv @@ -0,0 +1,1653 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +Be-H,0.8,hgbs-5,001-001,jw,2,64,1,64,1.0,0.3129425895638785,1,4.002966042486721e-16,0.001,15.052722387240182,2.0 +Be-H,0.8,hgbs-5,001-001,jw,2,64,2,128,0.5,0.15647129478193925,1,1.4475537224895361e-15,0.001,15.052722387240182,2.0 +Be-H,0.8,hgbs-5,001-001,jw,2,64,4,256,0.25,0.07823564739096962,1,5.175354376521686e-15,0.003,15.052722387240182,2.0 +Be-H,0.8,hgbs-5,001-001,jw,2,64,1,64,1.0,0.3129425895638785,2,1.5423711185402538e-15,0.001,15.052722387240182,2.0 +Be-H,0.8,hgbs-5,001-001,jw,2,64,2,128,0.5,0.15647129478193925,2,1.2994827337208943e-15,0.002,15.052722387240182,2.0 +Be-H,0.8,hgbs-5,001-001,jw,2,64,4,256,0.25,0.07823564739096962,2,4.4256698317907354e-14,0.004,15.052722387240182,2.0 +Be-H,0.8,hgbs-5,001-001,jw,2,64,1,64,1.0,0.3129425895638785,4,1.8622646843501795e-14,0.006,15.052722387240182,2.0 +Be-H,0.8,hgbs-5,001-001,jw,2,64,2,128,0.5,0.15647129478193925,4,2.846612701147369e-14,0.012,15.052722387240182,2.0 +Be-H,0.8,hgbs-5,001-001,jw,2,64,4,256,0.25,0.07823564739096962,4,9.825423588232764e-14,0.024,15.052722387240182,2.0 +Be-H,0.8,hgbs-5,001-001,jw,2,256,1,256,1.0,0.3129425895638785,1,1.975331381649302e-14,0.003,15.052722387240182,2.0 +Be-H,0.8,hgbs-5,001-001,jw,2,256,2,512,0.5,0.15647129478193925,1,2.0432402298135266e-14,0.006,15.052722387240182,2.0 +Be-H,0.8,hgbs-5,001-001,jw,2,256,4,1024,0.25,0.07823564739096962,1,1.4919183449129048e-14,0.011,15.052722387240182,2.0 +Be-H,0.8,hgbs-5,001-001,jw,2,256,1,256,1.0,0.3129425895638785,2,1.6266282902977436e-14,0.005,15.052722387240182,2.0 +Be-H,0.8,hgbs-5,001-001,jw,2,256,2,512,0.5,0.15647129478193925,2,2.1327627036530174e-14,0.01,15.052722387240182,2.0 +Be-H,0.8,hgbs-5,001-001,jw,2,256,4,1024,0.25,0.07823564739096962,2,1.6355225343971103e-13,0.019,15.052722387240182,2.0 +Be-H,0.8,hgbs-5,001-001,jw,2,256,1,256,1.0,0.3129425895638785,4,6.705609208499561e-14,0.024,15.052722387240182,2.0 +Be-H,0.8,hgbs-5,001-001,jw,2,256,2,512,0.5,0.15647129478193925,4,1.2686848640551495e-13,0.046,15.052722387240182,2.0 +Be-H,0.8,hgbs-5,001-001,jw,2,256,4,1024,0.25,0.07823564739096962,4,3.898500883607325e-13,0.094,15.052722387240182,2.0 +Be-H,0.8,hgbs-5,001-001,jw,2,512,1,512,1.0,0.3129425895638785,1,3.1826242760580825e-14,0.006,15.052722387240182,2.0 +Be-H,0.8,hgbs-5,001-001,jw,2,512,2,1024,0.5,0.15647129478193925,1,3.839847212606631e-14,0.011,15.052722387240182,2.0 +Be-H,0.8,hgbs-5,001-001,jw,2,512,4,2048,0.25,0.07823564739096962,1,1.9325854722811535e-14,0.023,15.052722387240182,2.0 +Be-H,0.8,hgbs-5,001-001,jw,2,512,1,512,1.0,0.3129425895638785,2,2.611550413777496e-14,0.01,15.052722387240182,2.0 +Be-H,0.8,hgbs-5,001-001,jw,2,512,2,1024,0.5,0.15647129478193925,2,4.022946403842743e-14,0.019,15.052722387240182,2.0 +Be-H,0.8,hgbs-5,001-001,jw,2,512,4,2048,0.25,0.07823564739096962,2,3.19843769451407e-13,0.038,15.052722387240182,2.0 +Be-H,0.8,hgbs-5,001-001,jw,2,512,1,512,1.0,0.3129425895638785,4,1.3169341785028788e-13,0.048,15.052722387240182,2.0 +Be-H,0.8,hgbs-5,001-001,jw,2,512,2,1024,0.5,0.15647129478193925,4,2.561515743681348e-13,0.099,15.052722387240182,2.0 +Be-H,0.8,hgbs-5,001-001,jw,2,512,4,2048,0.25,0.07823564739096962,4,7.749210536441961e-13,0.195,15.052722387240182,2.0 +Be-H,1.16,hgbs-5,001-001,jw,2,64,1,64,1.0,0.3220984268980037,1,2.2121037052315357e-15,0.001,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,jw,2,64,2,128,0.5,0.16104921344900186,1,1.7677665344505122e-14,0.001,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,jw,2,64,4,256,0.25,0.08052460672450093,1,1.725709470544147e-14,0.003,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,jw,2,64,1,64,1.0,0.3220984268980037,2,1.1309026229475133e-14,0.001,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,jw,2,64,2,128,0.5,0.16104921344900186,2,1.3749295267948427e-14,0.003,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,jw,2,64,4,256,0.25,0.08052460672450093,2,2.340280614270382e-14,0.005,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,jw,2,64,1,64,1.0,0.3220984268980037,4,6.883472286208569e-14,0.006,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,jw,2,64,2,128,0.5,0.16104921344900186,4,7.28766495140965e-14,0.012,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,jw,2,64,4,256,0.25,0.08052460672450093,4,1.3860457507766637e-13,0.024,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,jw,2,256,1,256,1.0,0.3220984268980037,1,2.2877077548925316e-14,0.003,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,jw,2,256,2,512,0.5,0.16104921344900186,1,8.736037773460378e-14,0.006,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,jw,2,256,4,1024,0.25,0.08052460672450093,1,8.365451754223979e-14,0.011,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,jw,2,256,1,256,1.0,0.3220984268980037,2,6.59612699802589e-14,0.005,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,jw,2,256,2,512,0.5,0.16104921344900186,2,6.785575250373534e-14,0.01,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,jw,2,256,4,1024,0.25,0.08052460672450093,2,1.0525829172223982e-13,0.019,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,jw,2,256,1,256,1.0,0.3220984268980037,4,2.832729328933693e-13,0.025,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,jw,2,256,2,512,0.5,0.16104921344900186,4,3.0520865041583016e-13,0.048,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,jw,2,256,4,1024,0.25,0.08052460672450093,4,5.178129885101839e-13,0.097,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,jw,2,512,1,512,1.0,0.3220984268980037,1,2.2329011263443074e-14,0.006,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,jw,2,512,2,1024,0.5,0.16104921344900186,1,1.565799058575153e-13,0.011,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,jw,2,512,4,2048,0.25,0.08052460672450093,1,1.516774429455944e-13,0.023,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,jw,2,512,1,512,1.0,0.3220984268980037,2,1.1410419420937967e-13,0.01,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,jw,2,512,2,1024,0.5,0.16104921344900186,2,1.1929661535520952e-13,0.019,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,jw,2,512,4,2048,0.25,0.08052460672450093,2,1.9390953338074896e-13,0.039,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,jw,2,512,1,512,1.0,0.3220984268980037,4,5.492212147078064e-13,0.048,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,jw,2,512,2,1024,0.5,0.16104921344900186,4,5.965604469377725e-13,0.096,15.241278053141754,2.0 +Be-H,1.16,hgbs-5,001-001,jw,2,512,4,2048,0.25,0.08052460672450093,4,1.0559678629588903e-12,0.184,15.241278053141754,2.0 +Be-H,1.52,hgbs-5,001-001,jw,2,64,1,64,1.0,0.34359193671514054,1,8.95090418262362e-16,0.001,15.260636929341665,2.0 +Be-H,1.52,hgbs-5,001-001,jw,2,64,2,128,0.5,0.17179596835757027,1,1.4458497151625688e-14,0.001,15.260636929341665,2.0 +Be-H,1.52,hgbs-5,001-001,jw,2,64,4,256,0.25,0.08589798417878514,1,5.9993148609410945e-15,0.003,15.260636929341665,2.0 +Be-H,1.52,hgbs-5,001-001,jw,2,64,1,64,1.0,0.34359193671514054,2,1.5414518151499176e-14,0.001,15.260636929341665,2.0 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+Be-H,4.02,hgbs-5,005-007,jw,12,512,4,2048,0.25,0.3926990816987224,2,9.333620826273765e-06,121.469,19.759565528336303,21.068122502366794 +Be-H,4.02,hgbs-5,005-007,jw,12,512,1,512,1.0,1.5707963267948897,4,1.1812607164396277e-06,147.774,19.759565528336303,21.068122502366794 +Be-H,4.02,hgbs-5,005-007,jw,12,512,2,1024,0.5,0.7853981633974448,4,8.269737800375124e-08,323.048,19.759565528336303,21.068122502366794 +Be-H,4.02,hgbs-5,005-007,jw,12,512,4,2048,0.25,0.3926990816987224,4,5.311491819925441e-09,613.124,19.759565528336303,21.068122502366794 diff --git a/baseline/state_errors/hgbs-5/jw/state_errors_Be.csv b/baseline/state_errors/hgbs-5/jw/state_errors_Be.csv new file mode 100644 index 00000000..3edc51dd --- /dev/null +++ b/baseline/state_errors/hgbs-5/jw/state_errors_Be.csv @@ -0,0 +1,168 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +Be,nan,hgbs-5,002-002,jw,4,64,1,64,1.0,1.0654144112754165,1,0.024501469602294376,0.003,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,jw,4,64,2,128,0.5,0.5327072056377082,1,0.012107520616320661,0.007,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,jw,4,64,4,256,0.25,0.2663536028188541,1,0.006036105072532047,0.014,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,jw,4,64,1,64,1.0,1.0654144112754165,2,0.004335330298969742,0.007,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,jw,4,64,2,128,0.5,0.5327072056377082,2,0.0010746043267510078,0.014,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,jw,4,64,4,256,0.25,0.2663536028188541,2,0.00026808288387648757,0.027,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,jw,4,64,1,64,1.0,1.0654144112754165,4,1.8047698900439684e-05,0.034,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,jw,4,64,2,128,0.5,0.5327072056377082,4,1.138651769987256e-06,0.067,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,jw,4,64,4,256,0.25,0.2663536028188541,4,7.134081463696453e-08,0.136,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,jw,4,256,1,256,1.0,1.0654144112754165,1,0.022984309008313063,0.015,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,jw,4,256,2,512,0.5,0.5327072056377082,1,0.010357856927546356,0.029,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,jw,4,256,4,1024,0.25,0.2663536028188541,1,0.005030457832098608,0.058,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,jw,4,256,1,256,1.0,1.0654144112754165,2,0.011321038365422914,0.028,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,jw,4,256,2,512,0.5,0.5327072056377082,2,0.0028052347763040104,0.056,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,jw,4,256,4,1024,0.25,0.2663536028188541,2,0.0006997676732686787,0.11,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,jw,4,256,1,256,1.0,1.0654144112754165,4,5.391561210832465e-05,0.139,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,jw,4,256,2,512,0.5,0.5327072056377082,4,3.4657004960664e-06,0.28,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,jw,4,256,4,1024,0.25,0.2663536028188541,4,2.1811310035629814e-07,0.566,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,jw,4,512,1,512,1.0,1.0654144112754165,1,0.0324219160962875,0.029,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,jw,4,512,2,1024,0.5,0.5327072056377082,1,0.013063496482532536,0.06,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,jw,4,512,4,2048,0.25,0.2663536028188541,1,0.006084942939969314,0.116,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,jw,4,512,1,512,1.0,1.0654144112754165,2,0.02219147833288981,0.056,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,jw,4,512,2,1024,0.5,0.5327072056377082,2,0.0055002107307967904,0.11,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,jw,4,512,4,2048,0.25,0.2663536028188541,2,0.0013721135116938682,0.225,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,jw,4,512,1,512,1.0,1.0654144112754165,4,0.00010659537830344672,0.284,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,jw,4,512,2,1024,0.5,0.5327072056377082,4,6.858573353493144e-06,0.56,14.951724952127389,2.0 +Be,nan,hgbs-5,002-002,jw,4,512,4,2048,0.25,0.2663536028188541,4,4.3174030918730263e-07,1.161,14.951724952127389,2.0 +Be,nan,hgbs-5,002-004,jw,6,64,1,64,1.0,1.3776765907452015,1,0.022715879738626713,0.009,15.134437773312936,2.0 +Be,nan,hgbs-5,002-004,jw,6,64,2,128,0.5,0.6888382953726008,1,0.010967435516912063,0.019,15.134437773312936,2.0 +Be,nan,hgbs-5,002-004,jw,6,64,4,256,0.25,0.3444191476863004,1,0.005435272058097895,0.038,15.134437773312936,2.0 +Be,nan,hgbs-5,002-004,jw,6,64,1,64,1.0,1.3776765907452015,2,0.003834909916777562,0.019,15.134437773312936,2.0 +Be,nan,hgbs-5,002-004,jw,6,64,2,128,0.5,0.6888382953726008,2,0.0009470334960418513,0.038,15.134437773312936,2.0 +Be,nan,hgbs-5,002-004,jw,6,64,4,256,0.25,0.3444191476863004,2,0.000236039547462815,0.076,15.134437773312936,2.0 +Be,nan,hgbs-5,002-004,jw,6,64,1,64,1.0,1.3776765907452015,4,1.3468264488638805e-05,0.096,15.134437773312936,2.0 +Be,nan,hgbs-5,002-004,jw,6,64,2,128,0.5,0.6888382953726008,4,8.399446762086319e-07,0.186,15.134437773312936,2.0 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b/baseline/state_errors/hgbs-5/jw/state_errors_C.csv @@ -0,0 +1,168 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +C,nan,hgbs-5,002-002,jw,4,64,1,64,1.0,1.564775100974882,1,0.0053321143601005256,0.003,38.31821652863812,2.0 +C,nan,hgbs-5,002-002,jw,4,64,2,128,0.5,0.782387550487441,1,0.0026164354465517447,0.007,38.31821652863812,2.0 +C,nan,hgbs-5,002-002,jw,4,64,4,256,0.25,0.3911937752437205,1,0.0013020096954110892,0.015,38.31821652863812,2.0 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+C,nan,hgbs-5,004-008,jw,12,512,2,1024,0.5,0.7853981633974558,4,5.744710184648589e-07,77.999,42.78230737362774,12.611753086205894 +C,nan,hgbs-5,004-008,jw,12,512,4,2048,0.25,0.3926990816987279,4,3.639065426015175e-08,151.776,42.78230737362774,12.611753086205894 diff --git a/baseline/state_errors/hgbs-5/jw/state_errors_F.csv b/baseline/state_errors/hgbs-5/jw/state_errors_F.csv new file mode 100644 index 00000000..23fe0611 --- /dev/null +++ b/baseline/state_errors/hgbs-5/jw/state_errors_F.csv @@ -0,0 +1,195 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +F,nan,hgbs-5,001-001,jw,2,64,1,64,1.0,0.9384432911220948,1,6.5787155061052736e-15,0.001,99.76868953897032,2.0 +F,nan,hgbs-5,001-001,jw,2,64,2,128,0.5,0.4692216455610474,1,2.086658193924118e-15,0.002,99.76868953897032,2.0 +F,nan,hgbs-5,001-001,jw,2,64,4,256,0.25,0.2346108227805237,1,6.221212756561689e-15,0.003,99.76868953897032,2.0 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psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +H-H,0.38,hgbs-5,002-002,jw,4,64,1,64,1.0,1.5707963267948966,1,0.002918883900184659,0.003,1.4475922279752906,2.864962637374642 +H-H,0.38,hgbs-5,002-002,jw,4,64,2,128,0.5,0.7853981633974483,1,0.0012378211218979755,0.006,1.4475922279752906,2.864962637374642 +H-H,0.38,hgbs-5,002-002,jw,4,64,4,256,0.25,0.39269908169872414,1,0.0005917698422900852,0.012,1.4475922279752906,2.864962637374642 +H-H,0.38,hgbs-5,002-002,jw,4,64,1,64,1.0,1.5707963267948966,2,0.0016682252607248163,0.006,1.4475922279752906,2.864962637374642 +H-H,0.38,hgbs-5,002-002,jw,4,64,2,128,0.5,0.7853981633974483,2,0.00039488385253685584,0.012,1.4475922279752906,2.864962637374642 +H-H,0.38,hgbs-5,002-002,jw,4,64,4,256,0.25,0.39269908169872414,2,9.745570733558787e-05,0.024,1.4475922279752906,2.864962637374642 +H-H,0.38,hgbs-5,002-002,jw,4,64,1,64,1.0,1.5707963267948966,4,3.44046739179081e-05,0.03,1.4475922279752906,2.864962637374642 +H-H,0.38,hgbs-5,002-002,jw,4,64,2,128,0.5,0.7853981633974483,4,2.4309209349950547e-06,0.059,1.4475922279752906,2.864962637374642 +H-H,0.38,hgbs-5,002-002,jw,4,64,4,256,0.25,0.39269908169872414,4,1.5666536721152587e-07,0.12,1.4475922279752906,2.864962637374642 +H-H,0.38,hgbs-5,002-002,jw,4,256,1,256,1.0,1.5707963267948966,1,0.010798785678143963,0.013,1.4475922279752906,2.864962637374642 +H-H,0.38,hgbs-5,002-002,jw,4,256,2,512,0.5,0.7853981633974483,1,0.0044805069443812975,0.025,1.4475922279752906,2.864962637374642 +H-H,0.38,hgbs-5,002-002,jw,4,256,4,1024,0.25,0.39269908169872414,1,0.002125925486926664,0.051,1.4475922279752906,2.864962637374642 +H-H,0.38,hgbs-5,002-002,jw,4,256,1,256,1.0,1.5707963267948966,2,0.006516039534692191,0.025,1.4475922279752906,2.864962637374642 +H-H,0.38,hgbs-5,002-002,jw,4,256,2,512,0.5,0.7853981633974483,2,0.0015427485253698494,0.049,1.4475922279752906,2.864962637374642 +H-H,0.38,hgbs-5,002-002,jw,4,256,4,1024,0.25,0.39269908169872414,2,0.00038076368563529463,0.099,1.4475922279752906,2.864962637374642 +H-H,0.38,hgbs-5,002-002,jw,4,256,1,256,1.0,1.5707963267948966,4,0.00013414345561945095,0.123,1.4475922279752906,2.864962637374642 +H-H,0.38,hgbs-5,002-002,jw,4,256,2,512,0.5,0.7853981633974483,4,9.563766520718243e-06,0.249,1.4475922279752906,2.864962637374642 +H-H,0.38,hgbs-5,002-002,jw,4,256,4,1024,0.25,0.39269908169872414,4,6.173836490890768e-07,0.501,1.4475922279752906,2.864962637374642 +H-H,0.38,hgbs-5,002-002,jw,4,512,1,512,1.0,1.5707963267948966,1,0.017120693753456144,0.026,1.4475922279752906,2.864962637374642 +H-H,0.38,hgbs-5,002-002,jw,4,512,2,1024,0.5,0.7853981633974483,1,0.00641519180549058,0.05,1.4475922279752906,2.864962637374642 +H-H,0.38,hgbs-5,002-002,jw,4,512,4,2048,0.25,0.39269908169872414,1,0.0029191282633345174,0.101,1.4475922279752906,2.864962637374642 +H-H,0.38,hgbs-5,002-002,jw,4,512,1,512,1.0,1.5707963267948966,2,0.0123139412269483,0.049,1.4475922279752906,2.864962637374642 +H-H,0.38,hgbs-5,002-002,jw,4,512,2,1024,0.5,0.7853981633974483,2,0.002916791272943498,0.102,1.4475922279752906,2.864962637374642 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+H-H,0.55,hgbs-5,002-002,jw,4,256,2,512,0.5,0.7853981633974481,1,0.006088068374649888,0.025,1.5973653024760397,2.570052908675395 +H-H,0.55,hgbs-5,002-002,jw,4,256,4,1024,0.25,0.39269908169872403,1,0.002324028408154307,0.05,1.5973653024760397,2.570052908675395 +H-H,0.55,hgbs-5,002-002,jw,4,256,1,256,1.0,1.5707963267948961,2,0.01902841765581892,0.026,1.5973653024760397,2.570052908675395 +H-H,0.55,hgbs-5,002-002,jw,4,256,2,512,0.5,0.7853981633974481,2,0.0045466612490293636,0.05,1.5973653024760397,2.570052908675395 +H-H,0.55,hgbs-5,002-002,jw,4,256,4,1024,0.25,0.39269908169872403,2,0.0011245129840646623,0.102,1.5973653024760397,2.570052908675395 +H-H,0.55,hgbs-5,002-002,jw,4,256,1,256,1.0,1.5707963267948961,4,0.0003671476743220973,0.123,1.5973653024760397,2.570052908675395 +H-H,0.55,hgbs-5,002-002,jw,4,256,2,512,0.5,0.7853981633974481,4,2.6856333604903767e-05,0.241,1.5973653024760397,2.570052908675395 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+H-H,1.75,hgbs-5,002-010,jw,12,64,4,256,0.25,0.3926990816987226,4,9.23771433117957e-11,83.838,24.897379453587522,42.17235844175595 +H-H,1.75,hgbs-5,002-010,jw,12,256,1,256,1.0,1.5707963267948903,1,0.04600043922745729,7.427,24.897379453587522,42.17235844175595 +H-H,1.75,hgbs-5,002-010,jw,12,256,2,512,0.5,0.7853981633974452,1,0.02303331213265045,15.408,24.897379453587522,42.17235844175595 +H-H,1.75,hgbs-5,002-010,jw,12,256,4,1024,0.25,0.3926990816987226,1,0.011527223106959672,32.814,24.897379453587522,42.17235844175595 +H-H,1.75,hgbs-5,002-010,jw,12,256,1,256,1.0,1.5707963267948903,2,0.00026802196798514914,17.886,24.897379453587522,42.17235844175595 +H-H,1.75,hgbs-5,002-010,jw,12,256,2,512,0.5,0.7853981633974452,2,6.700652608967211e-05,32.709,24.897379453587522,42.17235844175595 +H-H,1.75,hgbs-5,002-010,jw,12,256,4,1024,0.25,0.3926990816987226,2,1.6751696104507748e-05,62.409,24.897379453587522,42.17235844175595 +H-H,1.75,hgbs-5,002-010,jw,12,256,1,256,1.0,1.5707963267948903,4,2.5151468822504092e-08,75.809,24.897379453587522,42.17235844175595 +H-H,1.75,hgbs-5,002-010,jw,12,256,2,512,0.5,0.7853981633974452,4,1.5661307291082457e-09,162.211,24.897379453587522,42.17235844175595 +H-H,1.75,hgbs-5,002-010,jw,12,256,4,1024,0.25,0.3926990816987226,4,1.0377043585500718e-10,315.169,24.897379453587522,42.17235844175595 +H-H,1.75,hgbs-5,002-010,jw,12,512,1,512,1.0,1.5707963267948903,1,0.035350284967725576,16.244,24.897379453587522,42.17235844175595 +H-H,1.75,hgbs-5,002-010,jw,12,512,2,1024,0.5,0.7853981633974452,1,0.01699603558041433,31.089,24.897379453587522,42.17235844175595 +H-H,1.75,hgbs-5,002-010,jw,12,512,4,2048,0.25,0.3926990816987226,1,0.008357445827898772,62.926,24.897379453587522,42.17235844175595 +H-H,1.75,hgbs-5,002-010,jw,12,512,1,512,1.0,1.5707963267948903,2,0.00045800945459857655,34.71,24.897379453587522,42.17235844175595 +H-H,1.75,hgbs-5,002-010,jw,12,512,2,1024,0.5,0.7853981633974452,2,0.00011450407046624485,62.405,24.897379453587522,42.17235844175595 +H-H,1.75,hgbs-5,002-010,jw,12,512,4,2048,0.25,0.3926990816987226,2,2.8626120373901805e-05,131.361,24.897379453587522,42.17235844175595 +H-H,1.75,hgbs-5,002-010,jw,12,512,1,512,1.0,1.5707963267948903,4,3.4687811917959736e-08,167.466,24.897379453587522,42.17235844175595 +H-H,1.75,hgbs-5,002-010,jw,12,512,2,1024,0.5,0.7853981633974452,4,2.1625998333738297e-09,338.147,24.897379453587522,42.17235844175595 +H-H,1.75,hgbs-5,002-010,jw,12,512,4,2048,0.25,0.3926990816987226,4,1.520256544721538e-10,641.553,24.897379453587522,42.17235844175595 +H-H,1.92,hgbs-5,002-010,jw,12,64,1,64,1.0,1.5707963267949139,1,0.022794498834928623,1.647,24.731710389501686,41.90883920410492 +H-H,1.92,hgbs-5,002-010,jw,12,64,2,128,0.5,0.7853981633974569,1,0.011410476931111623,4.894,24.731710389501686,41.90883920410492 +H-H,1.92,hgbs-5,002-010,jw,12,64,4,256,0.25,0.39269908169872847,1,0.005708353195648965,9.02,24.731710389501686,41.90883920410492 +H-H,1.92,hgbs-5,002-010,jw,12,64,1,64,1.0,1.5707963267949139,2,0.00010140222219464348,4.572,24.731710389501686,41.90883920410492 +H-H,1.92,hgbs-5,002-010,jw,12,64,2,128,0.5,0.7853981633974569,2,2.5345618027607175e-05,9.097,24.731710389501686,41.90883920410492 +H-H,1.92,hgbs-5,002-010,jw,12,64,4,256,0.25,0.39269908169872847,2,6.3360979067206675e-06,16.371,24.731710389501686,41.90883920410492 +H-H,1.92,hgbs-5,002-010,jw,12,64,1,64,1.0,1.5707963267949139,4,2.232303596025093e-08,23.799,24.731710389501686,41.90883920410492 +H-H,1.92,hgbs-5,002-010,jw,12,64,2,128,0.5,0.7853981633974569,4,1.3876808218141866e-09,41.561,24.731710389501686,41.90883920410492 +H-H,1.92,hgbs-5,002-010,jw,12,64,4,256,0.25,0.39269908169872847,4,8.662242749233876e-11,83.11,24.731710389501686,41.90883920410492 +H-H,1.92,hgbs-5,002-010,jw,12,256,1,256,1.0,1.5707963267949139,1,0.0397724609021314,7.665,24.731710389501686,41.90883920410492 +H-H,1.92,hgbs-5,002-010,jw,12,256,2,512,0.5,0.7853981633974569,1,0.01995665252581248,16.132,24.731710389501686,41.90883920410492 +H-H,1.92,hgbs-5,002-010,jw,12,256,4,1024,0.25,0.39269908169872847,1,0.009996926304629044,28.474,24.731710389501686,41.90883920410492 +H-H,1.92,hgbs-5,002-010,jw,12,256,1,256,1.0,1.5707963267949139,2,0.00017355945180344226,15.225,24.731710389501686,41.90883920410492 +H-H,1.92,hgbs-5,002-010,jw,12,256,2,512,0.5,0.7853981633974569,2,4.3386666422679445e-05,27.67,24.731710389501686,41.90883920410492 +H-H,1.92,hgbs-5,002-010,jw,12,256,4,1024,0.25,0.39269908169872847,2,1.0846468049481143e-05,58.197,24.731710389501686,41.90883920410492 +H-H,1.92,hgbs-5,002-010,jw,12,256,1,256,1.0,1.5707963267949139,4,2.0116258694805697e-08,77.533,24.731710389501686,41.90883920410492 +H-H,1.92,hgbs-5,002-010,jw,12,256,2,512,0.5,0.7853981633974569,4,1.252289167876855e-09,157.427,24.731710389501686,41.90883920410492 +H-H,1.92,hgbs-5,002-010,jw,12,256,4,1024,0.25,0.39269908169872847,4,7.831701870640514e-11,317.295,24.731710389501686,41.90883920410492 +H-H,1.92,hgbs-5,002-010,jw,12,512,1,512,1.0,1.5707963267949139,1,0.02414725000522112,19.153,24.731710389501686,41.90883920410492 +H-H,1.92,hgbs-5,002-010,jw,12,512,2,1024,0.5,0.7853981633974569,1,0.011671021612810868,35.389,24.731710389501686,41.90883920410492 +H-H,1.92,hgbs-5,002-010,jw,12,512,4,2048,0.25,0.39269908169872847,1,0.005757270723537875,67.387,24.731710389501686,41.90883920410492 +H-H,1.92,hgbs-5,002-010,jw,12,512,1,512,1.0,1.5707963267949139,2,0.0002572091049142608,38.013,24.731710389501686,41.90883920410492 +H-H,1.92,hgbs-5,002-010,jw,12,512,2,1024,0.5,0.7853981633974569,2,6.429666593770187e-05,68.145,24.731710389501686,41.90883920410492 +H-H,1.92,hgbs-5,002-010,jw,12,512,4,2048,0.25,0.39269908169872847,2,1.6073816876977086e-05,135.612,24.731710389501686,41.90883920410492 +H-H,1.92,hgbs-5,002-010,jw,12,512,1,512,1.0,1.5707963267949139,4,2.843290221218846e-08,173.716,24.731710389501686,41.90883920410492 +H-H,1.92,hgbs-5,002-010,jw,12,512,2,1024,0.5,0.7853981633974569,4,1.770467057278396e-09,325.198,24.731710389501686,41.90883920410492 +H-H,1.92,hgbs-5,002-010,jw,12,512,4,2048,0.25,0.39269908169872847,4,1.10904993419029e-10,663.646,24.731710389501686,41.90883920410492 diff --git a/baseline/state_errors/hgbs-5/jw/state_errors_H.csv b/baseline/state_errors/hgbs-5/jw/state_errors_H.csv new file mode 100644 index 00000000..fdc0ea03 --- /dev/null +++ b/baseline/state_errors/hgbs-5/jw/state_errors_H.csv @@ -0,0 +1,195 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +H,nan,hgbs-5,001-001,jw,2,64,1,64,1.0,0.539947027323011,1,3.898096732789775e-15,0.001,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,jw,2,64,2,128,0.5,0.2699735136615055,1,7.240035132560014e-15,0.001,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,jw,2,64,4,256,0.25,0.13498675683075276,1,7.337053935761137e-15,0.003,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,jw,2,64,1,64,1.0,0.539947027323011,2,9.657454624824016e-15,0.001,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,jw,2,64,2,128,0.5,0.2699735136615055,2,1.1493411718770912e-14,0.002,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,jw,2,64,4,256,0.25,0.13498675683075276,2,1.1471745351640449e-14,0.004,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,jw,2,64,1,64,1.0,0.539947027323011,4,1.3785111698046733e-14,0.006,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,jw,2,64,2,128,0.5,0.2699735136615055,4,1.659764018918965e-14,0.011,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,jw,2,64,4,256,0.25,0.13498675683075276,4,9.485693947173486e-14,0.022,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,jw,2,256,1,256,1.0,0.539947027323011,1,2.1991695008450843e-14,0.003,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,jw,2,256,2,512,0.5,0.2699735136615055,1,4.339772253553822e-14,0.005,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,jw,2,256,4,1024,0.25,0.13498675683075276,1,4.41271510580399e-14,0.01,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,jw,2,256,1,256,1.0,0.539947027323011,2,5.5371210932508694e-14,0.004,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,jw,2,256,2,512,0.5,0.2699735136615055,2,5.913040660890789e-14,0.009,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,jw,2,256,4,1024,0.25,0.13498675683075276,2,4.072651987392693e-14,0.017,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,jw,2,256,1,256,1.0,0.539947027323011,4,6.32870441402256e-14,0.022,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,jw,2,256,2,512,0.5,0.2699735136615055,4,7.610739329789523e-14,0.043,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,jw,2,256,4,1024,0.25,0.13498675683075276,4,3.8506259759653784e-13,0.087,0.687481907249855,2.0 +H,nan,hgbs-5,001-001,jw,2,512,1,512,1.0,0.539947027323011,1,2.3895040579838767e-14,0.005,0.687481907249855,2.0 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+H,nan,hgbs-5,001-011,jw,12,512,2,1024,0.5,0.7853981633974534,1,0.02841891579563319,90.959,169.42613976471773,229.56149887331497 +H,nan,hgbs-5,001-011,jw,12,512,4,2048,0.25,0.3926990816987267,1,0.014193878112041314,155.346,169.42613976471773,229.56149887331497 +H,nan,hgbs-5,001-011,jw,12,512,1,512,1.0,1.5707963267949068,2,0.0008498106957622482,94.451,169.42613976471773,229.56149887331497 +H,nan,hgbs-5,001-011,jw,12,512,2,1024,0.5,0.7853981633974534,2,0.00021245601006808918,160.862,169.42613976471773,229.56149887331497 +H,nan,hgbs-5,001-011,jw,12,512,4,2048,0.25,0.3926990816987267,2,5.3114209480523693e-05,268.784,169.42613976471773,229.56149887331497 +H,nan,hgbs-5,001-011,jw,12,512,1,512,1.0,1.5707963267949068,4,1.5477393416724457e-08,412.532,169.42613976471773,229.56149887331497 +H,nan,hgbs-5,001-011,jw,12,512,2,1024,0.5,0.7853981633974534,4,9.381006711173187e-10,787.566,169.42613976471773,229.56149887331497 +H,nan,hgbs-5,001-011,jw,12,512,4,2048,0.25,0.3926990816987267,4,7.809842801463341e-11,2752.157,169.42613976471773,229.56149887331497 diff --git a/baseline/state_errors/hgbs-5/jw/state_errors_He-H.csv b/baseline/state_errors/hgbs-5/jw/state_errors_He-H.csv new file mode 100644 index 00000000..bf34fed9 --- /dev/null +++ b/baseline/state_errors/hgbs-5/jw/state_errors_He-H.csv @@ -0,0 +1,1653 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +He-H,0.47,hgbs-5,001-001,jw,2,64,1,64,1.0,0.16665470337695865,1,8.338691426846107e-15,0.001,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,jw,2,64,2,128,0.5,0.08332735168847932,1,1.2454926050709276e-14,0.001,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,jw,2,64,4,256,0.25,0.04166367584423966,1,3.167269960873177e-14,0.003,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,jw,2,64,1,64,1.0,0.16665470337695865,2,1.3248454680138176e-14,0.001,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,jw,2,64,2,128,0.5,0.08332735168847932,2,1.799837261104273e-14,0.002,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,jw,2,64,4,256,0.25,0.04166367584423966,2,1.577376492430912e-14,0.004,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,jw,2,64,1,64,1.0,0.16665470337695865,4,1.77487303110848e-14,0.005,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,jw,2,64,2,128,0.5,0.08332735168847932,4,9.770877246267417e-14,0.011,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,jw,2,64,4,256,0.25,0.04166367584423966,4,7.467141267586781e-14,0.021,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,jw,2,256,1,256,1.0,0.16665470337695865,1,2.23685144025253e-14,0.003,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,jw,2,256,2,512,0.5,0.08332735168847932,1,4.2674321619146444e-14,0.005,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,jw,2,256,4,1024,0.25,0.04166367584423966,1,1.411399266596815e-13,0.01,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,jw,2,256,1,256,1.0,0.16665470337695865,2,4.0987270400283065e-14,0.004,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,jw,2,256,2,512,0.5,0.08332735168847932,2,8.50706355094722e-14,0.009,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,jw,2,256,4,1024,0.25,0.04166367584423966,2,6.37250608218992e-14,0.018,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,jw,2,256,1,256,1.0,0.16665470337695865,4,6.384554673941572e-14,0.022,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,jw,2,256,2,512,0.5,0.08332735168847932,4,4.0779826177044386e-13,0.043,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,jw,2,256,4,1024,0.25,0.04166367584423966,4,3.2162425209586587e-13,0.088,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,jw,2,512,1,512,1.0,0.16665470337695865,1,7.035985315978213e-14,0.005,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,jw,2,512,2,1024,0.5,0.08332735168847932,1,1.1597707706977622e-13,0.01,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,jw,2,512,4,2048,0.25,0.04166367584423966,1,2.565691060502578e-13,0.021,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,jw,2,512,1,512,1.0,0.16665470337695865,2,1.0784889553877914e-13,0.009,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,jw,2,512,2,1024,0.5,0.08332735168847932,2,1.4547840775068154e-13,0.018,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,jw,2,512,4,2048,0.25,0.04166367584423966,2,1.0574575623289126e-13,0.035,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,jw,2,512,1,512,1.0,0.16665470337695865,4,1.5420618141468462e-13,0.044,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,jw,2,512,2,1024,0.5,0.08332735168847932,4,7.868518395855977e-13,0.086,2.9881321934877882,2.0 +He-H,0.47,hgbs-5,001-001,jw,2,512,4,2048,0.25,0.04166367584423966,4,6.310296913586534e-13,0.173,2.9881321934877882,2.0 +He-H,0.68,hgbs-5,001-001,jw,2,64,1,64,1.0,0.22009848382173247,1,1.3903105554314612e-14,0.001,3.1861563827207284,2.0 +He-H,0.68,hgbs-5,001-001,jw,2,64,2,128,0.5,0.11004924191086624,1,8.474693583553787e-15,0.001,3.1861563827207284,2.0 +He-H,0.68,hgbs-5,001-001,jw,2,64,4,256,0.25,0.05502462095543312,1,1.56049537701437e-15,0.003,3.1861563827207284,2.0 +He-H,0.68,hgbs-5,001-001,jw,2,64,1,64,1.0,0.22009848382173247,2,1.3754925122760857e-14,0.001,3.1861563827207284,2.0 +He-H,0.68,hgbs-5,001-001,jw,2,64,2,128,0.5,0.11004924191086624,2,7.94566072274478e-15,0.002,3.1861563827207284,2.0 +He-H,0.68,hgbs-5,001-001,jw,2,64,4,256,0.25,0.05502462095543312,2,2.6395599837140127e-14,0.004,3.1861563827207284,2.0 +He-H,0.68,hgbs-5,001-001,jw,2,64,1,64,1.0,0.22009848382173247,4,2.2357736386112564e-14,0.006,3.1861563827207284,2.0 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+He-H,2.34,hgbs-5,003-009,jw,12,64,4,256,0.25,0.3926990816987202,1,0.002606074722390478,28.715,13.850179808426033,27.06254660122586 +He-H,2.34,hgbs-5,003-009,jw,12,64,1,64,1.0,1.5707963267948808,2,0.0001977022682052958,10.596,13.850179808426033,27.06254660122586 +He-H,2.34,hgbs-5,003-009,jw,12,64,2,128,0.5,0.7853981633974404,2,4.942984940637045e-05,36.781,13.850179808426033,27.06254660122586 +He-H,2.34,hgbs-5,003-009,jw,12,64,4,256,0.25,0.3926990816987202,2,1.2357730273206734e-05,38.686,13.850179808426033,27.06254660122586 +He-H,2.34,hgbs-5,003-009,jw,12,64,1,64,1.0,1.5707963267948808,4,1.5167167070951e-08,48.502,13.850179808426033,27.06254660122586 +He-H,2.34,hgbs-5,003-009,jw,12,64,2,128,0.5,0.7853981633974404,4,9.457726962713436e-10,141.353,13.850179808426033,27.06254660122586 +He-H,2.34,hgbs-5,003-009,jw,12,64,4,256,0.25,0.3926990816987202,4,5.922871445041903e-11,190.034,13.850179808426033,27.06254660122586 +He-H,2.34,hgbs-5,003-009,jw,12,256,1,256,1.0,1.5707963267948808,1,0.006897037508201803,23.404,13.850179808426033,27.06254660122586 +He-H,2.34,hgbs-5,003-009,jw,12,256,2,512,0.5,0.7853981633974404,1,0.003195711995139571,19.297,13.850179808426033,27.06254660122586 +He-H,2.34,hgbs-5,003-009,jw,12,256,4,1024,0.25,0.3926990816987202,1,0.001565272048166229,67.722,13.850179808426033,27.06254660122586 +He-H,2.34,hgbs-5,003-009,jw,12,256,1,256,1.0,1.5707963267948808,2,0.0006272722345506685,46.366,13.850179808426033,27.06254660122586 +He-H,2.34,hgbs-5,003-009,jw,12,256,2,512,0.5,0.7853981633974404,2,0.00015683473187158263,83.132,13.850179808426033,27.06254660122586 +He-H,2.34,hgbs-5,003-009,jw,12,256,4,1024,0.25,0.3926990816987202,2,3.9209724603486456e-05,153.828,13.850179808426033,27.06254660122586 +He-H,2.34,hgbs-5,003-009,jw,12,256,1,256,1.0,1.5707963267948808,4,2.199462854510806e-08,175.322,13.850179808426033,27.06254660122586 +He-H,2.34,hgbs-5,003-009,jw,12,256,2,512,0.5,0.7853981633974404,4,1.3737309773342949e-09,382.607,13.850179808426033,27.06254660122586 +He-H,2.34,hgbs-5,003-009,jw,12,256,4,1024,0.25,0.3926990816987202,4,8.749699152954912e-11,794.003,13.850179808426033,27.06254660122586 +He-H,2.34,hgbs-5,003-009,jw,12,512,1,512,1.0,1.5707963267948808,1,0.009351346203175185,53.245,13.850179808426033,27.06254660122586 +He-H,2.34,hgbs-5,003-009,jw,12,512,2,1024,0.5,0.7853981633974404,1,0.0038875467553123044,104.885,13.850179808426033,27.06254660122586 +He-H,2.34,hgbs-5,003-009,jw,12,512,4,2048,0.25,0.3926990816987202,1,0.0018330326846121563,215.521,13.850179808426033,27.06254660122586 +He-H,2.34,hgbs-5,003-009,jw,12,512,1,512,1.0,1.5707963267948808,2,0.0012466795513165602,100.489,13.850179808426033,27.06254660122586 +He-H,2.34,hgbs-5,003-009,jw,12,512,2,1024,0.5,0.7853981633974404,2,0.0003117053946670459,209.683,13.850179808426033,27.06254660122586 +He-H,2.34,hgbs-5,003-009,jw,12,512,4,2048,0.25,0.3926990816987202,2,7.792856587675926e-05,393.441,13.850179808426033,27.06254660122586 +He-H,2.34,hgbs-5,003-009,jw,12,512,1,512,1.0,1.5707963267948808,4,3.5068257647162374e-08,559.529,13.850179808426033,27.06254660122586 +He-H,2.34,hgbs-5,003-009,jw,12,512,2,1024,0.5,0.7853981633974404,4,2.1925330532845053e-09,1047.874,13.850179808426033,27.06254660122586 +He-H,2.34,hgbs-5,003-009,jw,12,512,4,2048,0.25,0.3926990816987202,4,1.4134708034480642e-10,1993.745,13.850179808426033,27.06254660122586 diff --git a/baseline/state_errors/hgbs-5/jw/state_errors_He-He.csv b/baseline/state_errors/hgbs-5/jw/state_errors_He-He.csv new file mode 100644 index 00000000..2a1695c5 --- /dev/null +++ b/baseline/state_errors/hgbs-5/jw/state_errors_He-He.csv @@ -0,0 +1,1383 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +He-He,0.55,hgbs-5,002-002,jw,4,64,1,64,1.0,1.5082375852511252,1,0.011993140097192852,0.003,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,jw,4,64,2,128,0.5,0.7541187926255626,1,0.005884388758891671,0.006,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,jw,4,64,4,256,0.25,0.3770593963127813,1,0.0029286560113529797,0.013,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,jw,4,64,1,64,1.0,1.5082375852511252,2,0.0026617124814210962,0.006,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,jw,4,64,2,128,0.5,0.7541187926255626,2,0.0006530293390299903,0.013,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,jw,4,64,4,256,0.25,0.3770593963127813,2,0.00016250786484376756,0.025,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,jw,4,64,1,64,1.0,1.5082375852511252,4,2.208629344605585e-05,0.031,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,jw,4,64,2,128,0.5,0.7541187926255626,4,1.3694481142092428e-06,0.062,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,jw,4,64,4,256,0.25,0.3770593963127813,4,8.546545186203917e-08,0.127,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,jw,4,256,1,256,1.0,1.5082375852511252,1,0.013716800172571136,0.013,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,jw,4,256,2,512,0.5,0.7541187926255626,1,0.006487085095107008,0.026,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,jw,4,256,4,1024,0.25,0.3770593963127813,1,0.0031976694089852174,0.05,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,jw,4,256,1,256,1.0,1.5082375852511252,2,0.00511853196156475,0.024,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,jw,4,256,2,512,0.5,0.7541187926255626,2,0.0012556700718310244,0.048,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,jw,4,256,4,1024,0.25,0.3770593963127813,2,0.000312469060817411,0.1,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,jw,4,256,1,256,1.0,1.5082375852511252,4,4.7831816331175166e-05,0.123,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,jw,4,256,2,512,0.5,0.7541187926255626,4,3.136000227831984e-06,0.249,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,jw,4,256,4,1024,0.25,0.3770593963127813,4,1.9835599795595516e-07,0.492,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,jw,4,512,1,512,1.0,1.5082375852511252,1,0.009488863384904537,0.027,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,jw,4,512,2,1024,0.5,0.7541187926255626,1,0.002780552863579847,0.053,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,jw,4,512,4,2048,0.25,0.3770593963127813,1,0.001025606010691983,0.104,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,jw,4,512,1,512,1.0,1.5082375852511252,2,0.008801749604157695,0.057,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,jw,4,512,2,1024,0.5,0.7541187926255626,2,0.0021589296565673916,0.104,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,jw,4,512,4,2048,0.25,0.3770593963127813,2,0.0005372235791027323,0.21,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,jw,4,512,1,512,1.0,1.5082375852511252,4,8.614226369883954e-05,0.259,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,jw,4,512,2,1024,0.5,0.7541187926255626,4,5.745332140255879e-06,0.497,5.400718320802573,2.0 +He-He,0.55,hgbs-5,002-002,jw,4,512,4,2048,0.25,0.3770593963127813,4,3.647685458186497e-07,1.014,5.400718320802573,2.0 +He-He,0.8,hgbs-5,002-002,jw,4,64,1,64,1.0,1.570796326794895,1,0.0038289992496170085,0.003,5.9412479859698655,2.4460033337281537 +He-He,0.8,hgbs-5,002-002,jw,4,64,2,128,0.5,0.7853981633974475,1,0.001849666195162834,0.006,5.9412479859698655,2.4460033337281537 +He-He,0.8,hgbs-5,002-002,jw,4,64,4,256,0.25,0.39269908169872375,1,0.0009173313326130459,0.013,5.9412479859698655,2.4460033337281537 +He-He,0.8,hgbs-5,002-002,jw,4,64,1,64,1.0,1.570796326794895,2,0.0011260404798874547,0.006,5.9412479859698655,2.4460033337281537 +He-He,0.8,hgbs-5,002-002,jw,4,64,2,128,0.5,0.7853981633974475,2,0.00027050302525234704,0.013,5.9412479859698655,2.4460033337281537 +He-He,0.8,hgbs-5,002-002,jw,4,64,4,256,0.25,0.39269908169872375,2,6.698435908477646e-05,0.025,5.9412479859698655,2.4460033337281537 +He-He,0.8,hgbs-5,002-002,jw,4,64,1,64,1.0,1.570796326794895,4,1.864938668170213e-05,0.031,5.9412479859698655,2.4460033337281537 +He-He,0.8,hgbs-5,002-002,jw,4,64,2,128,0.5,0.7853981633974475,4,1.0947693793417904e-06,0.061,5.9412479859698655,2.4460033337281537 +He-He,0.8,hgbs-5,002-002,jw,4,64,4,256,0.25,0.39269908169872375,4,6.741871080284915e-08,0.125,5.9412479859698655,2.4460033337281537 +He-He,0.8,hgbs-5,002-002,jw,4,256,1,256,1.0,1.570796326794895,1,0.0041282394184364215,0.013,5.9412479859698655,2.4460033337281537 +He-He,0.8,hgbs-5,002-002,jw,4,256,2,512,0.5,0.7853981633974475,1,0.0019762746641102612,0.026,5.9412479859698655,2.4460033337281537 +He-He,0.8,hgbs-5,002-002,jw,4,256,4,1024,0.25,0.39269908169872375,1,0.0009779148790161026,0.051,5.9412479859698655,2.4460033337281537 +He-He,0.8,hgbs-5,002-002,jw,4,256,1,256,1.0,1.570796326794895,2,0.0013573395880041896,0.025,5.9412479859698655,2.4460033337281537 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+He-He,2.76,hgbs-5,004-008,jw,12,512,4,2048,0.25,0.3926990816987255,4,1.2301548195709574e-06,652.503,13.754577365654098,21.972455931711536 diff --git a/baseline/state_errors/hgbs-5/jw/state_errors_He.csv b/baseline/state_errors/hgbs-5/jw/state_errors_He.csv new file mode 100644 index 00000000..373045d0 --- /dev/null +++ b/baseline/state_errors/hgbs-5/jw/state_errors_He.csv @@ -0,0 +1,168 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +He,nan,hgbs-5,002-002,jw,4,64,1,64,1.0,1.570796326794896,1,0.004234321850461641,0.006,3.7315325105471597,3.8965208998204903 +He,nan,hgbs-5,002-002,jw,4,64,2,128,0.5,0.785398163397448,1,0.0020372363034064107,0.011,3.7315325105471597,3.8965208998204903 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+He,nan,hgbs-5,002-010,jw,12,512,4,2048,0.25,0.3926990816987224,1,0.0045688475831774265,148.33,83.33820169607242,122.06298593718368 +He,nan,hgbs-5,002-010,jw,12,512,1,512,1.0,1.5707963267948897,2,0.0004694047310391342,69.448,83.33820169607242,122.06298593718368 +He,nan,hgbs-5,002-010,jw,12,512,2,1024,0.5,0.7853981633974448,2,0.00011777565385339675,163.709,83.33820169607242,122.06298593718368 +He,nan,hgbs-5,002-010,jw,12,512,4,2048,0.25,0.3926990816987224,2,2.947021711247829e-05,335.518,83.33820169607242,122.06298593718368 +He,nan,hgbs-5,002-010,jw,12,512,1,512,1.0,1.5707963267948897,4,6.199293994255847e-07,404.619,83.33820169607242,122.06298593718368 +He,nan,hgbs-5,002-010,jw,12,512,2,1024,0.5,0.7853981633974448,4,3.903030127830742e-08,746.07,83.33820169607242,122.06298593718368 +He,nan,hgbs-5,002-010,jw,12,512,4,2048,0.25,0.3926990816987224,4,2.442917665433604e-09,1556.324,83.33820169607242,122.06298593718368 diff --git a/baseline/state_errors/hgbs-5/jw/state_errors_Li-H.csv b/baseline/state_errors/hgbs-5/jw/state_errors_Li-H.csv new file mode 100644 index 00000000..c2ab30eb --- /dev/null +++ b/baseline/state_errors/hgbs-5/jw/state_errors_Li-H.csv @@ -0,0 +1,1383 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +Li-H,0.99,hgbs-5,002-002,jw,4,64,1,64,1.0,1.3956103042989425,1,0.003454096182033111,0.006,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,jw,4,64,2,128,0.5,0.6978051521494713,1,0.0016631455367687362,0.012,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,jw,4,64,4,256,0.25,0.3489025760747356,1,0.0008270323442519698,0.025,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,jw,4,64,1,64,1.0,1.3956103042989425,2,0.0005472915498327722,0.012,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,jw,4,64,2,128,0.5,0.6978051521494713,2,0.00013210178393311376,0.024,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,jw,4,64,4,256,0.25,0.3489025760747356,2,3.2739357496131744e-05,0.049,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,jw,4,64,1,64,1.0,1.3956103042989425,4,5.359953600853467e-06,0.061,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,jw,4,64,2,128,0.5,0.6978051521494713,4,3.242923998701535e-07,0.134,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,jw,4,64,4,256,0.25,0.3489025760747356,4,2.0108235366797916e-08,0.266,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,jw,4,256,1,256,1.0,1.3956103042989425,1,0.003464824232252478,0.025,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,jw,4,256,2,512,0.5,0.6978051521494713,1,0.0016377414986446452,0.049,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,jw,4,256,4,1024,0.25,0.3489025760747356,1,0.0008190547433270046,0.099,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,jw,4,256,1,256,1.0,1.3956103042989425,2,0.0005845499845989128,0.049,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,jw,4,256,2,512,0.5,0.6978051521494713,2,0.00014201088221129393,0.099,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,jw,4,256,4,1024,0.25,0.3489025760747356,2,3.525902211994017e-05,0.199,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,jw,4,256,1,256,1.0,1.3956103042989425,4,5.7879467092406395e-06,0.241,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,jw,4,256,2,512,0.5,0.6978051521494713,4,3.5672523781084524e-07,0.484,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,jw,4,256,4,1024,0.25,0.3489025760747356,4,2.222618341744301e-08,0.971,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,jw,4,512,1,512,1.0,1.3956103042989425,1,0.0030654583897955215,0.05,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,jw,4,512,2,1024,0.5,0.6978051521494713,1,0.0011570133345185736,0.099,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,jw,4,512,4,2048,0.25,0.3489025760747356,1,0.000531686602515238,0.194,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,jw,4,512,1,512,1.0,1.3956103042989425,2,0.0011737288420692754,0.093,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,jw,4,512,2,1024,0.5,0.6978051521494713,2,0.00029714086759360264,0.197,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,jw,4,512,4,2048,0.25,0.3489025760747356,2,7.447163075985589e-05,0.391,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,jw,4,512,1,512,1.0,1.3956103042989425,4,1.0104278535176118e-05,0.488,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,jw,4,512,2,1024,0.5,0.6978051521494713,4,6.407775029272149e-07,0.966,8.412017866530181,2.0 +Li-H,0.99,hgbs-5,002-002,jw,4,512,4,2048,0.25,0.3489025760747356,4,4.019626529392707e-08,1.947,8.412017866530181,2.0 +Li-H,1.43,hgbs-5,002-002,jw,4,64,1,64,1.0,1.3511036106886427,1,0.005063752641144338,0.006,8.504125249578077,2.0 +Li-H,1.43,hgbs-5,002-002,jw,4,64,2,128,0.5,0.6755518053443214,1,0.0024556426651058494,0.013,8.504125249578077,2.0 +Li-H,1.43,hgbs-5,002-002,jw,4,64,4,256,0.25,0.3377759026721607,1,0.001225234961468296,0.024,8.504125249578077,2.0 +Li-H,1.43,hgbs-5,002-002,jw,4,64,1,64,1.0,1.3511036106886427,2,0.0006612181846302898,0.012,8.504125249578077,2.0 +Li-H,1.43,hgbs-5,002-002,jw,4,64,2,128,0.5,0.6755518053443214,2,0.00015946236428779142,0.024,8.504125249578077,2.0 +Li-H,1.43,hgbs-5,002-002,jw,4,64,4,256,0.25,0.3377759026721607,2,3.9511805964727874e-05,0.048,8.504125249578077,2.0 +Li-H,1.43,hgbs-5,002-002,jw,4,64,1,64,1.0,1.3511036106886427,4,5.930378181177661e-06,0.062,8.504125249578077,2.0 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+Li-H,4.51,hgbs-5,004-008,jw,12,512,1,512,1.0,1.5707963267948981,4,4.82051665418824e-06,126.299,12.38298511078141,15.116010921333153 +Li-H,4.51,hgbs-5,004-008,jw,12,512,2,1024,0.5,0.7853981633974491,4,3.060238358943997e-07,254.416,12.38298511078141,15.116010921333153 +Li-H,4.51,hgbs-5,004-008,jw,12,512,4,2048,0.25,0.39269908169872453,4,1.9212928915491743e-08,504.151,12.38298511078141,15.116010921333153 +Li-H,4.95,hgbs-5,004-008,jw,12,64,1,64,1.0,1.5707963267948957,1,0.015552293537764683,0.991,12.590783544522322,15.525502608150793 +Li-H,4.95,hgbs-5,004-008,jw,12,64,2,128,0.5,0.7853981633974478,1,0.007790180425490913,2.075,12.590783544522322,15.525502608150793 +Li-H,4.95,hgbs-5,004-008,jw,12,64,4,256,0.25,0.3926990816987239,1,0.0038987904593283506,4.513,12.590783544522322,15.525502608150793 +Li-H,4.95,hgbs-5,004-008,jw,12,64,1,64,1.0,1.5707963267948957,2,0.0002602960452953866,2.734,12.590783544522322,15.525502608150793 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+Li-H,4.95,hgbs-5,004-008,jw,12,256,4,1024,0.25,0.3926990816987239,1,0.005556351558563213,20.632,12.590783544522322,15.525502608150793 +Li-H,4.95,hgbs-5,004-008,jw,12,256,1,256,1.0,1.5707963267948957,2,0.0008605238775826115,9.904,12.590783544522322,15.525502608150793 +Li-H,4.95,hgbs-5,004-008,jw,12,256,2,512,0.5,0.7853981633974478,2,0.00021431801555116373,19.219,12.590783544522322,15.525502608150793 +Li-H,4.95,hgbs-5,004-008,jw,12,256,4,1024,0.25,0.3926990816987239,2,5.353057552392879e-05,43.187,12.590783544522322,15.525502608150793 +Li-H,4.95,hgbs-5,004-008,jw,12,256,1,256,1.0,1.5707963267948957,4,2.7649951911704195e-06,53.06,12.590783544522322,15.525502608150793 +Li-H,4.95,hgbs-5,004-008,jw,12,256,2,512,0.5,0.7853981633974478,4,1.7363581747371578e-07,107.902,12.590783544522322,15.525502608150793 +Li-H,4.95,hgbs-5,004-008,jw,12,256,4,1024,0.25,0.3926990816987239,4,1.0871308697077969e-08,216.478,12.590783544522322,15.525502608150793 +Li-H,4.95,hgbs-5,004-008,jw,12,512,1,512,1.0,1.5707963267948957,1,0.015186482187460049,10.246,12.590783544522322,15.525502608150793 +Li-H,4.95,hgbs-5,004-008,jw,12,512,2,1024,0.5,0.7853981633974478,1,0.007674607651298678,20.975,12.590783544522322,15.525502608150793 +Li-H,4.95,hgbs-5,004-008,jw,12,512,4,2048,0.25,0.3926990816987239,1,0.003864525823873591,39.295,12.590783544522322,15.525502608150793 +Li-H,4.95,hgbs-5,004-008,jw,12,512,1,512,1.0,1.5707963267948957,2,0.0016525891632848896,22.028,12.590783544522322,15.525502608150793 +Li-H,4.95,hgbs-5,004-008,jw,12,512,2,1024,0.5,0.7853981633974478,2,0.00041217589613629465,42.739,12.590783544522322,15.525502608150793 +Li-H,4.95,hgbs-5,004-008,jw,12,512,4,2048,0.25,0.3926990816987239,2,0.00010298538467722722,89.227,12.590783544522322,15.525502608150793 +Li-H,4.95,hgbs-5,004-008,jw,12,512,1,512,1.0,1.5707963267948957,4,4.043249819160638e-06,104.122,12.590783544522322,15.525502608150793 +Li-H,4.95,hgbs-5,004-008,jw,12,512,2,1024,0.5,0.7853981633974478,4,2.617880245237964e-07,213.889,12.590783544522322,15.525502608150793 +Li-H,4.95,hgbs-5,004-008,jw,12,512,4,2048,0.25,0.3926990816987239,4,1.651157739721527e-08,427.009,12.590783544522322,15.525502608150793 diff --git a/baseline/state_errors/hgbs-5/jw/state_errors_Li-Li.csv b/baseline/state_errors/hgbs-5/jw/state_errors_Li-Li.csv new file mode 100644 index 00000000..2b3b89db --- /dev/null +++ b/baseline/state_errors/hgbs-5/jw/state_errors_Li-Li.csv @@ -0,0 +1,1383 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +Li-Li,1.6,hgbs-5,002-002,jw,4,64,1,64,1.0,0.7521689758845226,1,0.01451303961424695,0.003,15.08742951476872,2.0 +Li-Li,1.6,hgbs-5,002-002,jw,4,64,2,128,0.5,0.3760844879422613,1,0.007226954922188574,0.006,15.08742951476872,2.0 +Li-Li,1.6,hgbs-5,002-002,jw,4,64,4,256,0.25,0.18804224397113065,1,0.0036097976210192955,0.013,15.08742951476872,2.0 +Li-Li,1.6,hgbs-5,002-002,jw,4,64,1,64,1.0,0.7521689758845226,2,0.001446481624067862,0.007,15.08742951476872,2.0 +Li-Li,1.6,hgbs-5,002-002,jw,4,64,2,128,0.5,0.3760844879422613,2,0.0003605707786156199,0.013,15.08742951476872,2.0 +Li-Li,1.6,hgbs-5,002-002,jw,4,64,4,256,0.25,0.18804224397113065,2,9.007740561304178e-05,0.026,15.08742951476872,2.0 +Li-Li,1.6,hgbs-5,002-002,jw,4,64,1,64,1.0,0.7521689758845226,4,1.9266996611896715e-06,0.033,15.08742951476872,2.0 +Li-Li,1.6,hgbs-5,002-002,jw,4,64,2,128,0.5,0.3760844879422613,4,1.2079481523537453e-07,0.065,15.08742951476872,2.0 +Li-Li,1.6,hgbs-5,002-002,jw,4,64,4,256,0.25,0.18804224397113065,4,7.555653761766379e-09,0.13,15.08742951476872,2.0 +Li-Li,1.6,hgbs-5,002-002,jw,4,256,1,256,1.0,0.7521689758845226,1,0.006144694612637533,0.013,15.08742951476872,2.0 +Li-Li,1.6,hgbs-5,002-002,jw,4,256,2,512,0.5,0.3760844879422613,1,0.0026106141060638307,0.027,15.08742951476872,2.0 +Li-Li,1.6,hgbs-5,002-002,jw,4,256,4,1024,0.25,0.18804224397113065,1,0.0012413486930375822,0.055,15.08742951476872,2.0 +Li-Li,1.6,hgbs-5,002-002,jw,4,256,1,256,1.0,0.7521689758845226,2,0.0036924436334607375,0.027,15.08742951476872,2.0 +Li-Li,1.6,hgbs-5,002-002,jw,4,256,2,512,0.5,0.3760844879422613,2,0.0009205451757374743,0.061,15.08742951476872,2.0 +Li-Li,1.6,hgbs-5,002-002,jw,4,256,4,1024,0.25,0.18804224397113065,2,0.000229976672035597,0.121,15.08742951476872,2.0 +Li-Li,1.6,hgbs-5,002-002,jw,4,256,1,256,1.0,0.7521689758845226,4,5.7878685312908165e-06,0.14,15.08742951476872,2.0 +Li-Li,1.6,hgbs-5,002-002,jw,4,256,2,512,0.5,0.3760844879422613,4,3.6505280709465055e-07,0.273,15.08742951476872,2.0 +Li-Li,1.6,hgbs-5,002-002,jw,4,256,4,1024,0.25,0.18804224397113065,4,2.2867647713694864e-08,0.522,15.08742951476872,2.0 +Li-Li,1.6,hgbs-5,002-002,jw,4,512,1,512,1.0,0.7521689758845226,1,0.01202873259477066,0.027,15.08742951476872,2.0 +Li-Li,1.6,hgbs-5,002-002,jw,4,512,2,1024,0.5,0.3760844879422613,1,0.0050711396000618575,0.053,15.08742951476872,2.0 +Li-Li,1.6,hgbs-5,002-002,jw,4,512,4,2048,0.25,0.18804224397113065,1,0.0024041724002652506,0.106,15.08742951476872,2.0 +Li-Li,1.6,hgbs-5,002-002,jw,4,512,1,512,1.0,0.7521689758845226,2,0.007382319024589771,0.052,15.08742951476872,2.0 +Li-Li,1.6,hgbs-5,002-002,jw,4,512,2,1024,0.5,0.3760844879422613,2,0.001840466078416554,0.102,15.08742951476872,2.0 +Li-Li,1.6,hgbs-5,002-002,jw,4,512,4,2048,0.25,0.18804224397113065,2,0.0004597982377565129,0.201,15.08742951476872,2.0 +Li-Li,1.6,hgbs-5,002-002,jw,4,512,1,512,1.0,0.7521689758845226,4,1.1573666444372247e-05,0.257,15.08742951476872,2.0 +Li-Li,1.6,hgbs-5,002-002,jw,4,512,2,1024,0.5,0.3760844879422613,4,7.299785781028206e-07,0.517,15.08742951476872,2.0 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+Li-Li,7.98,hgbs-5,004-008,jw,12,64,1,64,1.0,1.5707963267948997,4,2.4576376111575843e-06,13.167,17.825722477482053,11.840124017148451 +Li-Li,7.98,hgbs-5,004-008,jw,12,64,2,128,0.5,0.7853981633974498,4,1.474675432448552e-07,32.965,17.825722477482053,11.840124017148451 +Li-Li,7.98,hgbs-5,004-008,jw,12,64,4,256,0.25,0.3926990816987249,4,9.12797400751241e-09,64.257,17.825722477482053,11.840124017148451 +Li-Li,7.98,hgbs-5,004-008,jw,12,256,1,256,1.0,1.5707963267948997,1,0.014394252905565962,6.934,17.825722477482053,11.840124017148451 +Li-Li,7.98,hgbs-5,004-008,jw,12,256,2,512,0.5,0.7853981633974498,1,0.007219289214532767,11.95,17.825722477482053,11.840124017148451 +Li-Li,7.98,hgbs-5,004-008,jw,12,256,4,1024,0.25,0.3926990816987249,1,0.0036151125809547077,22.649,17.825722477482053,11.840124017148451 +Li-Li,7.98,hgbs-5,004-008,jw,12,256,1,256,1.0,1.5707963267948997,2,0.0003918378132343662,12.336,17.825722477482053,11.840124017148451 +Li-Li,7.98,hgbs-5,004-008,jw,12,256,2,512,0.5,0.7853981633974498,2,9.600680610375668e-05,24.313,17.825722477482053,11.840124017148451 +Li-Li,7.98,hgbs-5,004-008,jw,12,256,4,1024,0.25,0.3926990816987249,2,2.388560047612467e-05,49.728,17.825722477482053,11.840124017148451 +Li-Li,7.98,hgbs-5,004-008,jw,12,256,1,256,1.0,1.5707963267948997,4,4.3270553916199105e-06,62.433,17.825722477482053,11.840124017148451 +Li-Li,7.98,hgbs-5,004-008,jw,12,256,2,512,0.5,0.7853981633974498,4,2.6644639463832175e-07,122.635,17.825722477482053,11.840124017148451 +Li-Li,7.98,hgbs-5,004-008,jw,12,256,4,1024,0.25,0.3926990816987249,4,1.661096379767977e-08,243.259,17.825722477482053,11.840124017148451 +Li-Li,7.98,hgbs-5,004-008,jw,12,512,1,512,1.0,1.5707963267948997,1,0.010566470238545738,11.64,17.825722477482053,11.840124017148451 +Li-Li,7.98,hgbs-5,004-008,jw,12,512,2,1024,0.5,0.7853981633974498,1,0.005299680963416639,24.749,17.825722477482053,11.840124017148451 +Li-Li,7.98,hgbs-5,004-008,jw,12,512,4,2048,0.25,0.3926990816987249,1,0.002654002481818702,48.384,17.825722477482053,11.840124017148451 +Li-Li,7.98,hgbs-5,004-008,jw,12,512,1,512,1.0,1.5707963267948997,2,0.00032436196281265307,24.573,17.825722477482053,11.840124017148451 +Li-Li,7.98,hgbs-5,004-008,jw,12,512,2,1024,0.5,0.7853981633974498,2,7.989329555409021e-05,49.101,17.825722477482053,11.840124017148451 +Li-Li,7.98,hgbs-5,004-008,jw,12,512,4,2048,0.25,0.3926990816987249,2,1.990316434922799e-05,92.589,17.825722477482053,11.840124017148451 +Li-Li,7.98,hgbs-5,004-008,jw,12,512,1,512,1.0,1.5707963267948997,4,3.908062085674408e-06,120.424,17.825722477482053,11.840124017148451 +Li-Li,7.98,hgbs-5,004-008,jw,12,512,2,1024,0.5,0.7853981633974498,4,2.664384455757193e-07,235.045,17.825722477482053,11.840124017148451 +Li-Li,7.98,hgbs-5,004-008,jw,12,512,4,2048,0.25,0.3926990816987249,4,1.701370202953896e-08,478.567,17.825722477482053,11.840124017148451 diff --git a/baseline/state_errors/hgbs-5/jw/state_errors_Li.csv b/baseline/state_errors/hgbs-5/jw/state_errors_Li.csv new file mode 100644 index 00000000..91ee3af4 --- /dev/null +++ b/baseline/state_errors/hgbs-5/jw/state_errors_Li.csv @@ -0,0 +1,195 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +Li,nan,hgbs-5,001-001,jw,2,64,1,64,1.0,0.215501353403793,1,2.089609621416101e-15,0.001,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,jw,2,64,2,128,0.5,0.1077506767018965,1,1.4602703977091186e-15,0.002,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,jw,2,64,4,256,0.25,0.05387533835094825,1,1.6716876971328807e-14,0.003,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,jw,2,64,1,64,1.0,0.215501353403793,2,6.473657049138938e-16,0.001,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,jw,2,64,2,128,0.5,0.1077506767018965,2,1.5340072500643862e-14,0.003,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,jw,2,64,4,256,0.25,0.05387533835094825,2,1.4796924022974305e-14,0.005,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,jw,2,64,1,64,1.0,0.215501353403793,4,8.233821441490076e-15,0.007,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,jw,2,64,2,128,0.5,0.1077506767018965,4,4.17488514772616e-14,0.013,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,jw,2,64,4,256,0.25,0.05387533835094825,4,1.7131396922183356e-13,0.026,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,jw,2,256,1,256,1.0,0.215501353403793,1,7.222905281501288e-15,0.003,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,jw,2,256,2,512,0.5,0.1077506767018965,1,1.4475537224895361e-15,0.006,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,jw,2,256,4,1024,0.25,0.05387533835094825,1,7.053685149147207e-14,0.012,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,jw,2,256,1,256,1.0,0.215501353403793,2,3.1087483753007656e-15,0.005,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,jw,2,256,2,512,0.5,0.1077506767018965,2,6.389143603671508e-14,0.011,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,jw,2,256,4,1024,0.25,0.05387533835094825,2,5.697099471504766e-14,0.021,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,jw,2,256,1,256,1.0,0.215501353403793,4,3.0576933372701157e-14,0.026,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,jw,2,256,2,512,0.5,0.1077506767018965,4,1.5537843924031164e-13,0.052,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,jw,2,256,4,1024,0.25,0.05387533835094825,4,6.845861338482873e-13,0.104,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,jw,2,512,1,512,1.0,0.215501353403793,1,9.036560719766055e-15,0.006,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,jw,2,512,2,1024,0.5,0.1077506767018965,1,5.126297777653475e-15,0.012,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,jw,2,512,4,2048,0.25,0.05387533835094825,1,1.3671080264340434e-13,0.024,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,jw,2,512,1,512,1.0,0.215501353403793,2,1.1509564883470643e-14,0.01,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,jw,2,512,2,1024,0.5,0.1077506767018965,2,1.1770458635050727e-13,0.021,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,jw,2,512,4,2048,0.25,0.05387533835094825,2,1.1502724955606204e-13,0.041,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,jw,2,512,1,512,1.0,0.215501353403793,4,6.19738435780053e-14,0.052,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,jw,2,512,2,1024,0.5,0.1077506767018965,4,3.0723937861634716e-13,0.103,7.510665638972435,2.0 +Li,nan,hgbs-5,001-001,jw,2,512,4,2048,0.25,0.05387533835094825,4,1.3662896321921805e-12,0.205,7.510665638972435,2.0 +Li,nan,hgbs-5,001-003,jw,4,64,1,64,1.0,0.41283840832818536,1,2.0807444320782067e-15,0.004,7.596665836714669,2.0 +Li,nan,hgbs-5,001-003,jw,4,64,2,128,0.5,0.20641920416409268,1,7.109979551819818e-15,0.007,7.596665836714669,2.0 +Li,nan,hgbs-5,001-003,jw,4,64,4,256,0.25,0.10320960208204634,1,1.927612237737105e-14,0.015,7.596665836714669,2.0 +Li,nan,hgbs-5,001-003,jw,4,64,1,64,1.0,0.41283840832818536,2,5.643876383324578e-15,0.007,7.596665836714669,2.0 +Li,nan,hgbs-5,001-003,jw,4,64,2,128,0.5,0.20641920416409268,2,1.7976015918471952e-14,0.014,7.596665836714669,2.0 +Li,nan,hgbs-5,001-003,jw,4,64,4,256,0.25,0.10320960208204634,2,9.216757013127877e-14,0.028,7.596665836714669,2.0 +Li,nan,hgbs-5,001-003,jw,4,64,1,64,1.0,0.41283840832818536,4,1.8852600385528686e-13,0.034,7.596665836714669,2.0 +Li,nan,hgbs-5,001-003,jw,4,64,2,128,0.5,0.20641920416409268,4,3.1883316703668485e-14,0.07,7.596665836714669,2.0 +Li,nan,hgbs-5,001-003,jw,4,64,4,256,0.25,0.10320960208204634,4,4.734827866465958e-14,0.137,7.596665836714669,2.0 +Li,nan,hgbs-5,001-003,jw,4,256,1,256,1.0,0.41283840832818536,1,2.555928445208385e-15,0.014,7.596665836714669,2.0 +Li,nan,hgbs-5,001-003,jw,4,256,2,512,0.5,0.20641920416409268,1,1.7105813400231018e-14,0.028,7.596665836714669,2.0 +Li,nan,hgbs-5,001-003,jw,4,256,4,1024,0.25,0.10320960208204634,1,8.760217220562912e-14,0.056,7.596665836714669,2.0 +Li,nan,hgbs-5,001-003,jw,4,256,1,256,1.0,0.41283840832818536,2,1.5489501432565737e-14,0.028,7.596665836714669,2.0 +Li,nan,hgbs-5,001-003,jw,4,256,2,512,0.5,0.20641920416409268,2,7.360161140040488e-14,0.054,7.596665836714669,2.0 +Li,nan,hgbs-5,001-003,jw,4,256,4,1024,0.25,0.10320960208204634,2,3.680910910296217e-13,0.111,7.596665836714669,2.0 +Li,nan,hgbs-5,001-003,jw,4,256,1,256,1.0,0.41283840832818536,4,7.412262594506223e-13,0.137,7.596665836714669,2.0 +Li,nan,hgbs-5,001-003,jw,4,256,2,512,0.5,0.20641920416409268,4,1.4249781722350599e-13,0.278,7.596665836714669,2.0 +Li,nan,hgbs-5,001-003,jw,4,256,4,1024,0.25,0.10320960208204634,4,1.672034669971404e-13,0.555,7.596665836714669,2.0 +Li,nan,hgbs-5,001-003,jw,4,512,1,512,1.0,0.41283840832818536,1,2.558937788067501e-14,0.029,7.596665836714669,2.0 +Li,nan,hgbs-5,001-003,jw,4,512,2,1024,0.5,0.20641920416409268,1,3.4090355779433685e-14,0.06,7.596665836714669,2.0 +Li,nan,hgbs-5,001-003,jw,4,512,4,2048,0.25,0.10320960208204634,1,1.6150337676168606e-13,0.119,7.596665836714669,2.0 +Li,nan,hgbs-5,001-003,jw,4,512,1,512,1.0,0.41283840832818536,2,3.652785612950504e-14,0.057,7.596665836714669,2.0 +Li,nan,hgbs-5,001-003,jw,4,512,2,1024,0.5,0.20641920416409268,2,1.520813471429649e-13,0.113,7.596665836714669,2.0 +Li,nan,hgbs-5,001-003,jw,4,512,4,2048,0.25,0.10320960208204634,2,7.342622618800067e-13,0.22,7.596665836714669,2.0 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+Li,nan,hgbs-5,003-009,jw,12,512,2,1024,0.5,0.785398163397445,2,1.4005171187785219e-05,18.351,10.814605379042536,13.058876974608118 +Li,nan,hgbs-5,003-009,jw,12,512,4,2048,0.25,0.3926990816987225,2,3.4953855249782515e-06,37.999,10.814605379042536,13.058876974608118 +Li,nan,hgbs-5,003-009,jw,12,512,1,512,1.0,1.57079632679489,4,3.3762956695653324e-07,44.66,10.814605379042536,13.058876974608118 +Li,nan,hgbs-5,003-009,jw,12,512,2,1024,0.5,0.785398163397445,4,2.0611306817100768e-08,87.801,10.814605379042536,13.058876974608118 +Li,nan,hgbs-5,003-009,jw,12,512,4,2048,0.25,0.3926990816987225,4,1.281293698750287e-09,171.153,10.814605379042536,13.058876974608118 diff --git a/baseline/state_errors/hgbs-5/jw/state_errors_N.csv b/baseline/state_errors/hgbs-5/jw/state_errors_N.csv new file mode 100644 index 00000000..60722365 --- /dev/null +++ b/baseline/state_errors/hgbs-5/jw/state_errors_N.csv @@ -0,0 +1,195 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +N,nan,hgbs-5,001-001,jw,2,64,1,64,1.0,0.5983372820531593,1,1.039408322846928e-14,0.001,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,jw,2,64,2,128,0.5,0.29916864102657964,1,1.635319321593902e-14,0.002,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,jw,2,64,4,256,0.25,0.14958432051328982,1,1.0294138515293655e-14,0.003,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,jw,2,64,1,64,1.0,0.5983372820531593,2,1.235544054705901e-14,0.001,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,jw,2,64,2,128,0.5,0.29916864102657964,2,1.4214757307157084e-14,0.003,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,jw,2,64,4,256,0.25,0.14958432051328982,2,4.7934288911093617e-14,0.005,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,jw,2,64,1,64,1.0,0.5983372820531593,4,4.471608437300864e-14,0.006,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,jw,2,64,2,128,0.5,0.29916864102657964,4,2.3218862041379378e-14,0.013,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,jw,2,64,4,256,0.25,0.14958432051328982,4,4.4769149807930333e-14,0.026,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,jw,2,256,1,256,1.0,0.5983372820531593,1,3.507448270792365e-14,0.003,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,jw,2,256,2,512,0.5,0.29916864102657964,1,6.159779582203322e-14,0.006,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,jw,2,256,4,1024,0.25,0.14958432051328982,1,3.002749233805794e-14,0.012,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,jw,2,256,1,256,1.0,0.5983372820531593,2,4.7901202514673404e-14,0.005,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,jw,2,256,2,512,0.5,0.29916864102657964,2,5.242078228209767e-14,0.01,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,jw,2,256,4,1024,0.25,0.14958432051328982,2,1.9318749167051833e-13,0.02,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,jw,2,256,1,256,1.0,0.5983372820531593,4,1.692837563480517e-13,0.026,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,jw,2,256,2,512,0.5,0.29916864102657964,4,9.798056678688285e-14,0.051,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,jw,2,256,4,1024,0.25,0.14958432051328982,4,1.619753968998061e-13,0.101,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,jw,2,512,1,512,1.0,0.5983372820531593,1,4.695862805838358e-15,0.006,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,jw,2,512,2,1024,0.5,0.29916864102657964,1,1.7760966118178204e-13,0.012,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,jw,2,512,4,2048,0.25,0.14958432051328982,1,3.5294791441638725e-14,0.024,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,jw,2,512,1,512,1.0,0.5983372820531593,2,1.5665262614136606e-13,0.01,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,jw,2,512,2,1024,0.5,0.29916864102657964,2,3.7441520513141e-14,0.02,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,jw,2,512,4,2048,0.25,0.14958432051328982,2,4.4479087159972527e-13,0.04,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,jw,2,512,1,512,1.0,0.5983372820531593,4,4.009186322152301e-13,0.051,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,jw,2,512,2,1024,0.5,0.29916864102657964,4,1.2352353795374876e-13,0.101,54.46661462815728,2.0 +N,nan,hgbs-5,001-001,jw,2,512,4,2048,0.25,0.14958432051328982,4,2.4325949218055487e-13,0.202,54.46661462815728,2.0 +N,nan,hgbs-5,001-003,jw,4,64,1,64,1.0,1.5701150562443293,1,2.9142039126238022e-15,0.004,55.005613473738855,2.0 +N,nan,hgbs-5,001-003,jw,4,64,2,128,0.5,0.7850575281221647,1,1.976851787067795e-14,0.007,55.005613473738855,2.0 +N,nan,hgbs-5,001-003,jw,4,64,4,256,0.25,0.39252876406108234,1,4.203231646120299e-14,0.014,55.005613473738855,2.0 +N,nan,hgbs-5,001-003,jw,4,64,1,64,1.0,1.5701150562443293,2,1.727137390825451e-14,0.007,55.005613473738855,2.0 +N,nan,hgbs-5,001-003,jw,4,64,2,128,0.5,0.7850575281221647,2,4.3570843696349196e-14,0.014,55.005613473738855,2.0 +N,nan,hgbs-5,001-003,jw,4,64,4,256,0.25,0.39252876406108234,2,1.36211018267813e-13,0.027,55.005613473738855,2.0 +N,nan,hgbs-5,001-003,jw,4,64,1,64,1.0,1.5701150562443293,4,2.1606035948798386e-14,0.035,55.005613473738855,2.0 +N,nan,hgbs-5,001-003,jw,4,64,2,128,0.5,0.7850575281221647,4,7.220394159793673e-14,0.068,55.005613473738855,2.0 +N,nan,hgbs-5,001-003,jw,4,64,4,256,0.25,0.39252876406108234,4,2.93095198786274e-13,0.136,55.005613473738855,2.0 +N,nan,hgbs-5,001-003,jw,4,256,1,256,1.0,1.5701150562443293,1,6.358390375199081e-15,0.014,55.005613473738855,2.0 +N,nan,hgbs-5,001-003,jw,4,256,2,512,0.5,0.7850575281221647,1,7.460211338021489e-14,0.028,55.005613473738855,2.0 +N,nan,hgbs-5,001-003,jw,4,256,4,1024,0.25,0.39252876406108234,1,1.586681169768451e-13,0.056,55.005613473738855,2.0 +N,nan,hgbs-5,001-003,jw,4,256,1,256,1.0,1.5701150562443293,2,6.766761519876779e-14,0.027,55.005613473738855,2.0 +N,nan,hgbs-5,001-003,jw,4,256,2,512,0.5,0.7850575281221647,2,1.9971798256234557e-13,0.054,55.005613473738855,2.0 +N,nan,hgbs-5,001-003,jw,4,256,4,1024,0.25,0.39252876406108234,2,5.566094912866473e-13,0.109,55.005613473738855,2.0 +N,nan,hgbs-5,001-003,jw,4,256,1,256,1.0,1.5701150562443293,4,7.807212783994926e-14,0.138,55.005613473738855,2.0 +N,nan,hgbs-5,001-003,jw,4,256,2,512,0.5,0.7850575281221647,4,3.034891656869337e-13,0.27,55.005613473738855,2.0 +N,nan,hgbs-5,001-003,jw,4,256,4,1024,0.25,0.39252876406108234,4,1.1802375090602452e-12,0.542,55.005613473738855,2.0 +N,nan,hgbs-5,001-003,jw,4,512,1,512,1.0,1.5701150562443293,1,1.4328844086358683e-14,0.028,55.005613473738855,2.0 +N,nan,hgbs-5,001-003,jw,4,512,2,1024,0.5,0.7850575281221647,1,1.4396869536066183e-13,0.056,55.005613473738855,2.0 +N,nan,hgbs-5,001-003,jw,4,512,4,2048,0.25,0.39252876406108234,1,3.269105125658761e-13,0.111,55.005613473738855,2.0 +N,nan,hgbs-5,001-003,jw,4,512,1,512,1.0,1.5701150562443293,2,1.3240317004657957e-13,0.054,55.005613473738855,2.0 +N,nan,hgbs-5,001-003,jw,4,512,2,1024,0.5,0.7850575281221647,2,3.9158102833790704e-13,0.109,55.005613473738855,2.0 +N,nan,hgbs-5,001-003,jw,4,512,4,2048,0.25,0.39252876406108234,2,1.0887616220624737e-12,0.212,55.005613473738855,2.0 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psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +Ne,nan,hgbs-5,002-002,jw,4,64,1,64,1.0,1.5707963267948628,1,5.2811277967590846e-05,0.006,129.17754149636303,3.380793331483943 +Ne,nan,hgbs-5,002-002,jw,4,64,2,128,0.5,0.7853981633974314,1,2.509489692279704e-05,0.011,129.17754149636303,3.380793331483943 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b/baseline/state_errors/hgbs-5/jw/state_errors_O.csv new file mode 100644 index 00000000..40fc4ec8 --- /dev/null +++ b/baseline/state_errors/hgbs-5/jw/state_errors_O.csv @@ -0,0 +1,168 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : hgbs-5 +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +O,nan,hgbs-5,002-002,jw,4,64,1,64,1.0,1.5707963267948621,1,0.006504387415078563,0.003,76.02813086020298,3.3365291020163 +O,nan,hgbs-5,002-002,jw,4,64,2,128,0.5,0.7853981633974311,1,0.003233722187053344,0.006,76.02813086020298,3.3365291020163 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+O,nan,hgbs-5,004-008,jw,12,512,1,512,1.0,1.5707963267947893,4,1.249462149507388e-07,98.26,80.41896385377831,14.060611578553875 +O,nan,hgbs-5,004-008,jw,12,512,2,1024,0.5,0.7853981633973947,4,7.67175745914189e-09,186.226,80.41896385377831,14.060611578553875 +O,nan,hgbs-5,004-008,jw,12,512,4,2048,0.25,0.3926990816986973,4,4.798142575026326e-10,398.757,80.41896385377831,14.060611578553875 diff --git a/baseline/state_errors/sto-6g/bk/state_errors_B-B.csv b/baseline/state_errors/sto-6g/bk/state_errors_B-B.csv new file mode 100644 index 00000000..b54ca874 --- /dev/null +++ b/baseline/state_errors/sto-6g/bk/state_errors_B-B.csv @@ -0,0 +1,1383 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : sto-6g +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +B-B,1.02,sto-6g,002-002,bk,4,64,1,64,1.0,1.3334255698194295,1,0.039452912360164565,0.003,49.163103836114985,2.0 +B-B,1.02,sto-6g,002-002,bk,4,64,2,128,0.5,0.6667127849097148,1,0.019652213493418638,0.007,49.163103836114985,2.0 +B-B,1.02,sto-6g,002-002,bk,4,64,4,256,0.25,0.3333563924548574,1,0.009816826102223092,0.013,49.163103836114985,2.0 +B-B,1.02,sto-6g,002-002,bk,4,64,1,64,1.0,1.3334255698194295,2,0.004297628932190674,0.007,49.163103836114985,2.0 +B-B,1.02,sto-6g,002-002,bk,4,64,2,128,0.5,0.6667127849097148,2,0.00107306358545052,0.013,49.163103836114985,2.0 +B-B,1.02,sto-6g,002-002,bk,4,64,4,256,0.25,0.3333563924548574,2,0.00026818197611875233,0.026,49.163103836114985,2.0 +B-B,1.02,sto-6g,002-002,bk,4,64,1,64,1.0,1.3334255698194295,4,3.011473118870326e-06,0.033,49.163103836114985,2.0 +B-B,1.02,sto-6g,002-002,bk,4,64,2,128,0.5,0.6667127849097148,4,1.8887647925372847e-07,0.065,49.163103836114985,2.0 +B-B,1.02,sto-6g,002-002,bk,4,64,4,256,0.25,0.3333563924548574,4,1.1815118795547135e-08,0.129,49.163103836114985,2.0 +B-B,1.02,sto-6g,002-002,bk,4,256,1,256,1.0,1.3334255698194295,1,0.03834069435042817,0.013,49.163103836114985,2.0 +B-B,1.02,sto-6g,002-002,bk,4,256,2,512,0.5,0.6667127849097148,1,0.018078453461948148,0.027,49.163103836114985,2.0 +B-B,1.02,sto-6g,002-002,bk,4,256,4,1024,0.25,0.3333563924548574,1,0.008897921218197819,0.055,49.163103836114985,2.0 +B-B,1.02,sto-6g,002-002,bk,4,256,1,256,1.0,1.3334255698194295,2,0.015246472685162034,0.028,49.163103836114985,2.0 +B-B,1.02,sto-6g,002-002,bk,4,256,2,512,0.5,0.6667127849097148,2,0.0038063483233408647,0.052,49.163103836114985,2.0 +B-B,1.02,sto-6g,002-002,bk,4,256,4,1024,0.25,0.3333563924548574,2,0.0009512565566218664,0.102,49.163103836114985,2.0 +B-B,1.02,sto-6g,002-002,bk,4,256,1,256,1.0,1.3334255698194295,4,1.1235183976255357e-05,0.128,49.163103836114985,2.0 +B-B,1.02,sto-6g,002-002,bk,4,256,2,512,0.5,0.6667127849097148,4,7.052650953162553e-07,0.257,49.163103836114985,2.0 +B-B,1.02,sto-6g,002-002,bk,4,256,4,1024,0.25,0.3333563924548574,4,4.41270352443203e-08,0.53,49.163103836114985,2.0 +B-B,1.02,sto-6g,002-002,bk,4,512,1,512,1.0,1.3334255698194295,1,0.055270941965725996,0.028,49.163103836114985,2.0 +B-B,1.02,sto-6g,002-002,bk,4,512,2,1024,0.5,0.6667127849097148,1,0.02426486261244575,0.057,49.163103836114985,2.0 +B-B,1.02,sto-6g,002-002,bk,4,512,4,2048,0.25,0.3333563924548574,1,0.011674359741235627,0.108,49.163103836114985,2.0 +B-B,1.02,sto-6g,002-002,bk,4,512,1,512,1.0,1.3334255698194295,2,0.03036718230832078,0.052,49.163103836114985,2.0 +B-B,1.02,sto-6g,002-002,bk,4,512,2,1024,0.5,0.6667127849097148,2,0.007580884681449016,0.107,49.163103836114985,2.0 +B-B,1.02,sto-6g,002-002,bk,4,512,4,2048,0.25,0.3333563924548574,2,0.0018945273349253227,0.206,49.163103836114985,2.0 +B-B,1.02,sto-6g,002-002,bk,4,512,1,512,1.0,1.3334255698194295,4,2.2418432928336942e-05,0.254,49.163103836114985,2.0 +B-B,1.02,sto-6g,002-002,bk,4,512,2,1024,0.5,0.6667127849097148,4,1.4073132219666885e-06,0.511,49.163103836114985,2.0 +B-B,1.02,sto-6g,002-002,bk,4,512,4,2048,0.25,0.3333563924548574,4,8.805342855433185e-08,1.027,49.163103836114985,2.0 +B-B,1.47,sto-6g,002-002,bk,4,64,1,64,1.0,1.1064324383312416,1,0.011739667218305414,0.003,49.3036707936332,2.0 +B-B,1.47,sto-6g,002-002,bk,4,64,2,128,0.5,0.5532162191656208,1,0.005868854915367802,0.007,49.3036707936332,2.0 +B-B,1.47,sto-6g,002-002,bk,4,64,4,256,0.25,0.2766081095828104,1,0.002934305128900202,0.014,49.3036707936332,2.0 +B-B,1.47,sto-6g,002-002,bk,4,64,1,64,1.0,1.1064324383312416,2,0.00015640020371338655,0.007,49.3036707936332,2.0 +B-B,1.47,sto-6g,002-002,bk,4,64,2,128,0.5,0.5532162191656208,2,3.9095730465123905e-05,0.013,49.3036707936332,2.0 +B-B,1.47,sto-6g,002-002,bk,4,64,4,256,0.25,0.2766081095828104,2,9.773662609025416e-06,0.026,49.3036707936332,2.0 +B-B,1.47,sto-6g,002-002,bk,4,64,1,64,1.0,1.1064324383312416,4,4.037998675413534e-09,0.033,49.3036707936332,2.0 +B-B,1.47,sto-6g,002-002,bk,4,64,2,128,0.5,0.5532162191656208,4,2.523771049578327e-10,0.067,49.3036707936332,2.0 +B-B,1.47,sto-6g,002-002,bk,4,64,4,256,0.25,0.2766081095828104,4,1.5778042477938622e-11,0.132,49.3036707936332,2.0 +B-B,1.47,sto-6g,002-002,bk,4,256,1,256,1.0,1.1064324383312416,1,0.003509809574263287,0.013,49.3036707936332,2.0 +B-B,1.47,sto-6g,002-002,bk,4,256,2,512,0.5,0.5532162191656208,1,0.0017434186928704173,0.025,49.3036707936332,2.0 +B-B,1.47,sto-6g,002-002,bk,4,256,4,1024,0.25,0.2766081095828104,1,0.0008702679605578705,0.052,49.3036707936332,2.0 +B-B,1.47,sto-6g,002-002,bk,4,256,1,256,1.0,1.1064324383312416,2,0.0004919383143965609,0.025,49.3036707936332,2.0 +B-B,1.47,sto-6g,002-002,bk,4,256,2,512,0.5,0.5532162191656208,2,0.00012297391403373598,0.05,49.3036707936332,2.0 +B-B,1.47,sto-6g,002-002,bk,4,256,4,1024,0.25,0.2766081095828104,2,3.074281196706405e-05,0.1,49.3036707936332,2.0 +B-B,1.47,sto-6g,002-002,bk,4,256,1,256,1.0,1.1064324383312416,4,1.1861814444583928e-08,0.125,49.3036707936332,2.0 +B-B,1.47,sto-6g,002-002,bk,4,256,2,512,0.5,0.5532162191656208,4,7.414879095201302e-10,0.263,49.3036707936332,2.0 +B-B,1.47,sto-6g,002-002,bk,4,256,4,1024,0.25,0.2766081095828104,4,4.637304098039128e-11,0.518,49.3036707936332,2.0 +B-B,1.47,sto-6g,002-002,bk,4,512,1,512,1.0,1.1064324383312416,1,0.006882536841796624,0.027,49.3036707936332,2.0 +B-B,1.47,sto-6g,002-002,bk,4,512,2,1024,0.5,0.5532162191656208,1,0.0034175923372035655,0.052,49.3036707936332,2.0 +B-B,1.47,sto-6g,002-002,bk,4,512,4,2048,0.25,0.2766081095828104,1,0.0017058243849377257,0.105,49.3036707936332,2.0 +B-B,1.47,sto-6g,002-002,bk,4,512,1,512,1.0,1.1064324383312416,2,0.0009838106239649907,0.051,49.3036707936332,2.0 +B-B,1.47,sto-6g,002-002,bk,4,512,2,1024,0.5,0.5532162191656208,2,0.0002459312753946911,0.103,49.3036707936332,2.0 +B-B,1.47,sto-6g,002-002,bk,4,512,4,2048,0.25,0.2766081095828104,2,6.148148221977877e-05,0.206,49.3036707936332,2.0 +B-B,1.47,sto-6g,002-002,bk,4,512,1,512,1.0,1.1064324383312416,4,2.372141165543707e-08,0.258,49.3036707936332,2.0 +B-B,1.47,sto-6g,002-002,bk,4,512,2,1024,0.5,0.5532162191656208,4,1.4828252572728959e-09,0.532,49.3036707936332,2.0 +B-B,1.47,sto-6g,002-002,bk,4,512,4,2048,0.25,0.2766081095828104,4,9.276026297844952e-11,1.035,49.3036707936332,2.0 +B-B,1.93,sto-6g,002-002,bk,4,64,1,64,1.0,1.0239045461322092,1,0.00464406675425622,0.004,49.27058327752315,2.0 +B-B,1.93,sto-6g,002-002,bk,4,64,2,128,0.5,0.5119522730661046,1,0.0022743929507561245,0.007,49.27058327752315,2.0 +B-B,1.93,sto-6g,002-002,bk,4,64,4,256,0.25,0.2559761365330523,1,0.0011311711282411792,0.014,49.27058327752315,2.0 +B-B,1.93,sto-6g,002-002,bk,4,64,1,64,1.0,1.0239045461322092,2,0.001005091060493344,0.007,49.27058327752315,2.0 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+B-B,4.65,sto-6g,004-008,bk,12,256,4,1024,0.25,0.39269908169872186,2,5.858315803785404e-05,21.205,58.63758257334581,23.467413267507993 +B-B,4.65,sto-6g,004-008,bk,12,256,1,256,1.0,1.5707963267948875,4,3.039850380567736e-08,28.305,58.63758257334581,23.467413267507993 +B-B,4.65,sto-6g,004-008,bk,12,256,2,512,0.5,0.7853981633974437,4,1.899205678765928e-09,56.664,58.63758257334581,23.467413267507993 +B-B,4.65,sto-6g,004-008,bk,12,256,4,1024,0.25,0.39269908169872186,4,1.187954818966167e-10,117.365,58.63758257334581,23.467413267507993 +B-B,4.65,sto-6g,004-008,bk,12,512,1,512,1.0,1.5707963267948875,1,0.020567717735379503,6.518,58.63758257334581,23.467413267507993 +B-B,4.65,sto-6g,004-008,bk,12,512,2,1024,0.5,0.7853981633974437,1,0.010247014764920659,11.441,58.63758257334581,23.467413267507993 +B-B,4.65,sto-6g,004-008,bk,12,512,4,2048,0.25,0.39269908169872186,1,0.005115002273039486,21.907,58.63758257334581,23.467413267507993 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+B-B,5.1,sto-6g,004-008,bk,12,64,2,128,0.5,0.7853981633974375,1,0.014374426632475682,2.423,58.340315745256326,22.85915365852655 +B-B,5.1,sto-6g,004-008,bk,12,64,4,256,0.25,0.39269908169871875,1,0.007187321263828189,4.518,58.340315745256326,22.85915365852655 +B-B,5.1,sto-6g,004-008,bk,12,64,1,64,1.0,1.570796326794875,2,0.00037292469268985427,2.031,58.340315745256326,22.85915365852655 +B-B,5.1,sto-6g,004-008,bk,12,64,2,128,0.5,0.7853981633974375,2,9.325164007357906e-05,3.503,58.340315745256326,22.85915365852655 +B-B,5.1,sto-6g,004-008,bk,12,64,4,256,0.25,0.39269908169871875,2,2.331419078748714e-05,7.311,58.340315745256326,22.85915365852655 +B-B,5.1,sto-6g,004-008,bk,12,64,1,64,1.0,1.570796326794875,4,2.7045638554372976e-08,10.104,58.340315745256326,22.85915365852655 +B-B,5.1,sto-6g,004-008,bk,12,64,2,128,0.5,0.7853981633974375,4,1.6882163062511578e-09,19.942,58.340315745256326,22.85915365852655 +B-B,5.1,sto-6g,004-008,bk,12,64,4,256,0.25,0.39269908169871875,4,1.0554426425962029e-10,41.646,58.340315745256326,22.85915365852655 +B-B,5.1,sto-6g,004-008,bk,12,256,1,256,1.0,1.570796326794875,1,0.015532685501005415,4.546,58.340315745256326,22.85915365852655 +B-B,5.1,sto-6g,004-008,bk,12,256,2,512,0.5,0.7853981633974375,1,0.007768503865829315,8.091,58.340315745256326,22.85915365852655 +B-B,5.1,sto-6g,004-008,bk,12,256,4,1024,0.25,0.39269908169871875,1,0.003885021587110777,19.312,58.340315745256326,22.85915365852655 +B-B,5.1,sto-6g,004-008,bk,12,256,1,256,1.0,1.570796326794875,2,0.0010469367860327806,7.662,58.340315745256326,22.85915365852655 +B-B,5.1,sto-6g,004-008,bk,12,256,2,512,0.5,0.7853981633974375,2,0.0002618557308464081,16.167,58.340315745256326,22.85915365852655 +B-B,5.1,sto-6g,004-008,bk,12,256,4,1024,0.25,0.39269908169871875,2,6.547153288052849e-05,31.202,58.340315745256326,22.85915365852655 +B-B,5.1,sto-6g,004-008,bk,12,256,1,256,1.0,1.570796326794875,4,3.643626968223848e-08,40.486,58.340315745256326,22.85915365852655 +B-B,5.1,sto-6g,004-008,bk,12,256,2,512,0.5,0.7853981633974375,4,2.27578819609827e-09,84.485,58.340315745256326,22.85915365852655 +B-B,5.1,sto-6g,004-008,bk,12,256,4,1024,0.25,0.39269908169871875,4,1.4306561123749103e-10,166.617,58.340315745256326,22.85915365852655 +B-B,5.1,sto-6g,004-008,bk,12,512,1,512,1.0,1.570796326794875,1,0.021292077344274296,8.929,58.340315745256326,22.85915365852655 +B-B,5.1,sto-6g,004-008,bk,12,512,2,1024,0.5,0.7853981633974375,1,0.010645486377720805,14.587,58.340315745256326,22.85915365852655 +B-B,5.1,sto-6g,004-008,bk,12,512,4,2048,0.25,0.39269908169871875,1,0.005323287744780969,32.48,58.340315745256326,22.85915365852655 +B-B,5.1,sto-6g,004-008,bk,12,512,1,512,1.0,1.570796326794875,2,0.0018008773784425921,16.868,58.340315745256326,22.85915365852655 +B-B,5.1,sto-6g,004-008,bk,12,512,2,1024,0.5,0.7853981633974375,2,0.0004504190936716884,31.77,58.340315745256326,22.85915365852655 +B-B,5.1,sto-6g,004-008,bk,12,512,4,2048,0.25,0.39269908169871875,2,0.0001126172607601975,64.198,58.340315745256326,22.85915365852655 +B-B,5.1,sto-6g,004-008,bk,12,512,1,512,1.0,1.570796326794875,4,5.191687516050477e-08,86.095,58.340315745256326,22.85915365852655 +B-B,5.1,sto-6g,004-008,bk,12,512,2,1024,0.5,0.7853981633974375,4,3.2441742878175446e-09,172.183,58.340315745256326,22.85915365852655 +B-B,5.1,sto-6g,004-008,bk,12,512,4,2048,0.25,0.39269908169871875,4,2.0495308689716556e-10,338.717,58.340315745256326,22.85915365852655 diff --git a/baseline/state_errors/sto-6g/bk/state_errors_B-H.csv b/baseline/state_errors/sto-6g/bk/state_errors_B-H.csv new file mode 100644 index 00000000..3492ece4 --- /dev/null +++ b/baseline/state_errors/sto-6g/bk/state_errors_B-H.csv @@ -0,0 +1,1383 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : sto-6g +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +B-H,0.7,sto-6g,002-002,bk,4,64,1,64,1.0,1.541671226089637,1,0.03408981563623946,0.003,25.35397881731699,2.0 +B-H,0.7,sto-6g,002-002,bk,4,64,2,128,0.5,0.7708356130448185,1,0.014380096470220212,0.007,25.35397881731699,2.0 +B-H,0.7,sto-6g,002-002,bk,4,64,4,256,0.25,0.38541780652240926,1,0.0068188567915965555,0.013,25.35397881731699,2.0 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+B-H,3.2,sto-6g,006-006,bk,12,64,2,128,0.5,0.7853981633974477,1,0.004582943175597478,4.105,37.10628251230766,41.74758522609082 +B-H,3.2,sto-6g,006-006,bk,12,64,4,256,0.25,0.39269908169872386,1,0.0022878812024013013,7.946,37.10628251230766,41.74758522609082 +B-H,3.2,sto-6g,006-006,bk,12,64,1,64,1.0,1.5707963267948954,2,0.0005047468289302328,4.502,37.10628251230766,41.74758522609082 +B-H,3.2,sto-6g,006-006,bk,12,64,2,128,0.5,0.7853981633974477,2,0.00012442861654485404,9.57,37.10628251230766,41.74758522609082 +B-H,3.2,sto-6g,006-006,bk,12,64,4,256,0.25,0.39269908169872386,2,3.100131400456581e-05,16.637,37.10628251230766,41.74758522609082 +B-H,3.2,sto-6g,006-006,bk,12,64,1,64,1.0,1.5707963267948954,4,3.5542109826860395e-06,22.6,37.10628251230766,41.74758522609082 +B-H,3.2,sto-6g,006-006,bk,12,64,2,128,0.5,0.7853981633974477,4,2.1637830853423608e-07,44.331,37.10628251230766,41.74758522609082 +B-H,3.2,sto-6g,006-006,bk,12,64,4,256,0.25,0.39269908169872386,4,1.3439361616489743e-08,90.579,37.10628251230766,41.74758522609082 +B-H,3.2,sto-6g,006-006,bk,12,256,1,256,1.0,1.5707963267948954,1,0.022653253402859473,8.858,37.10628251230766,41.74758522609082 +B-H,3.2,sto-6g,006-006,bk,12,256,2,512,0.5,0.7853981633974477,1,0.011329256103461794,18.255,37.10628251230766,41.74758522609082 +B-H,3.2,sto-6g,006-006,bk,12,256,4,1024,0.25,0.39269908169872386,1,0.005665590925354514,33.542,37.10628251230766,41.74758522609082 +B-H,3.2,sto-6g,006-006,bk,12,256,1,256,1.0,1.5707963267948954,2,0.0007717335504026411,17.118,37.10628251230766,41.74758522609082 +B-H,3.2,sto-6g,006-006,bk,12,256,2,512,0.5,0.7853981633974477,2,0.00019100264162650796,36.154,37.10628251230766,41.74758522609082 +B-H,3.2,sto-6g,006-006,bk,12,256,4,1024,0.25,0.39269908169872386,2,4.763316711839058e-05,70.751,37.10628251230766,41.74758522609082 +B-H,3.2,sto-6g,006-006,bk,12,256,1,256,1.0,1.5707963267948954,4,4.902237957467917e-06,89.742,37.10628251230766,41.74758522609082 +B-H,3.2,sto-6g,006-006,bk,12,256,2,512,0.5,0.7853981633974477,4,3.1551664693098505e-07,173.448,37.10628251230766,41.74758522609082 +B-H,3.2,sto-6g,006-006,bk,12,256,4,1024,0.25,0.39269908169872386,4,1.9871805459728523e-08,333.882,37.10628251230766,41.74758522609082 +B-H,3.2,sto-6g,006-006,bk,12,512,1,512,1.0,1.5707963267948954,1,0.037581282347058736,16.841,37.10628251230766,41.74758522609082 +B-H,3.2,sto-6g,006-006,bk,12,512,2,1024,0.5,0.7853981633974477,1,0.0188364072611019,34.736,37.10628251230766,41.74758522609082 +B-H,3.2,sto-6g,006-006,bk,12,512,4,2048,0.25,0.39269908169872386,1,0.009428682029102355,66.066,37.10628251230766,41.74758522609082 +B-H,3.2,sto-6g,006-006,bk,12,512,1,512,1.0,1.5707963267948954,2,0.0013139668528165053,33.026,37.10628251230766,41.74758522609082 +B-H,3.2,sto-6g,006-006,bk,12,512,2,1024,0.5,0.7853981633974477,2,0.00032563996136235676,66.541,37.10628251230766,41.74758522609082 +B-H,3.2,sto-6g,006-006,bk,12,512,4,2048,0.25,0.39269908169872386,2,8.123745765651034e-05,135.077,37.10628251230766,41.74758522609082 +B-H,3.2,sto-6g,006-006,bk,12,512,1,512,1.0,1.5707963267948954,4,8.912181841431065e-06,166.917,37.10628251230766,41.74758522609082 +B-H,3.2,sto-6g,006-006,bk,12,512,2,1024,0.5,0.7853981633974477,4,5.805501963250035e-07,348.244,37.10628251230766,41.74758522609082 +B-H,3.2,sto-6g,006-006,bk,12,512,4,2048,0.25,0.39269908169872386,4,3.6665949636334606e-08,691.333,37.10628251230766,41.74758522609082 +B-H,3.51,sto-6g,006-006,bk,12,64,1,64,1.0,1.5707963267948943,1,0.012629925806047633,2.585,35.436264439948125,38.405949407347 +B-H,3.51,sto-6g,006-006,bk,12,64,2,128,0.5,0.7853981633974472,1,0.006274598257204249,5.259,35.436264439948125,38.405949407347 +B-H,3.51,sto-6g,006-006,bk,12,64,4,256,0.25,0.3926990816987236,1,0.003128223728234589,10.418,35.436264439948125,38.405949407347 +B-H,3.51,sto-6g,006-006,bk,12,64,1,64,1.0,1.5707963267948943,2,0.0006961167035594457,5.239,35.436264439948125,38.405949407347 +B-H,3.51,sto-6g,006-006,bk,12,64,2,128,0.5,0.7853981633974472,2,0.00017190364853363537,10.915,35.436264439948125,38.405949407347 +B-H,3.51,sto-6g,006-006,bk,12,64,4,256,0.25,0.3926990816987236,2,4.2848081349154965e-05,21.716,35.436264439948125,38.405949407347 +B-H,3.51,sto-6g,006-006,bk,12,64,1,64,1.0,1.5707963267948943,4,4.502637515760093e-06,25.535,35.436264439948125,38.405949407347 +B-H,3.51,sto-6g,006-006,bk,12,64,2,128,0.5,0.7853981633974472,4,2.7382358190977577e-07,51.778,35.436264439948125,38.405949407347 +B-H,3.51,sto-6g,006-006,bk,12,64,4,256,0.25,0.3926990816987236,4,1.7005931325867582e-08,104.802,35.436264439948125,38.405949407347 +B-H,3.51,sto-6g,006-006,bk,12,256,1,256,1.0,1.5707963267948943,1,0.01140892486598842,10.808,35.436264439948125,38.405949407347 +B-H,3.51,sto-6g,006-006,bk,12,256,2,512,0.5,0.7853981633974472,1,0.0055750661445047355,21.587,35.436264439948125,38.405949407347 +B-H,3.51,sto-6g,006-006,bk,12,256,4,1024,0.25,0.3926990816987236,1,0.0027583434341652236,41.737,35.436264439948125,38.405949407347 +B-H,3.51,sto-6g,006-006,bk,12,256,1,256,1.0,1.5707963267948943,2,0.0010692177705685705,20.593,35.436264439948125,38.405949407347 +B-H,3.51,sto-6g,006-006,bk,12,256,2,512,0.5,0.7853981633974472,2,0.00026355290309871757,39.287,35.436264439948125,38.405949407347 +B-H,3.51,sto-6g,006-006,bk,12,256,4,1024,0.25,0.3926990816987236,2,6.566214668929334e-05,82.533,35.436264439948125,38.405949407347 +B-H,3.51,sto-6g,006-006,bk,12,256,1,256,1.0,1.5707963267948943,4,8.082841548891738e-06,103.912,35.436264439948125,38.405949407347 +B-H,3.51,sto-6g,006-006,bk,12,256,2,512,0.5,0.7853981633974472,4,5.153345637768806e-07,207.538,35.436264439948125,38.405949407347 +B-H,3.51,sto-6g,006-006,bk,12,256,4,1024,0.25,0.3926990816987236,4,3.239197204280985e-08,421.399,35.436264439948125,38.405949407347 +B-H,3.51,sto-6g,006-006,bk,12,512,1,512,1.0,1.5707963267948943,1,0.013242214006014254,21.258,35.436264439948125,38.405949407347 +B-H,3.51,sto-6g,006-006,bk,12,512,2,1024,0.5,0.7853981633974472,1,0.006315736655350289,42.87,35.436264439948125,38.405949407347 +B-H,3.51,sto-6g,006-006,bk,12,512,4,2048,0.25,0.3926990816987236,1,0.0030852054884155026,84.865,35.436264439948125,38.405949407347 +B-H,3.51,sto-6g,006-006,bk,12,512,1,512,1.0,1.5707963267948943,2,0.0017425623098410391,42.404,35.436264439948125,38.405949407347 +B-H,3.51,sto-6g,006-006,bk,12,512,2,1024,0.5,0.7853981633974472,2,0.00043163534895020427,85.87,35.436264439948125,38.405949407347 +B-H,3.51,sto-6g,006-006,bk,12,512,4,2048,0.25,0.3926990816987236,2,0.00010766850669048395,173.402,35.436264439948125,38.405949407347 +B-H,3.51,sto-6g,006-006,bk,12,512,1,512,1.0,1.5707963267948943,4,1.2299591949799083e-05,213.596,35.436264439948125,38.405949407347 +B-H,3.51,sto-6g,006-006,bk,12,512,2,1024,0.5,0.7853981633974472,4,8.129404248300465e-07,426.166,35.436264439948125,38.405949407347 +B-H,3.51,sto-6g,006-006,bk,12,512,4,2048,0.25,0.3926990816987236,4,5.1523216496626495e-08,843.42,35.436264439948125,38.405949407347 diff --git a/baseline/state_errors/sto-6g/bk/state_errors_B.csv b/baseline/state_errors/sto-6g/bk/state_errors_B.csv new file mode 100644 index 00000000..8d8b8e6e --- /dev/null +++ b/baseline/state_errors/sto-6g/bk/state_errors_B.csv @@ -0,0 +1,168 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : sto-6g +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +B,nan,sto-6g,001-001,bk,2,64,1,64,1.0,0.37164972282687403,1,3.800791407964896e-15,0.001,24.484116895907313,2.0 +B,nan,sto-6g,001-001,bk,2,64,2,128,0.5,0.18582486141343701,1,1.459763857693517e-14,0.002,24.484116895907313,2.0 +B,nan,sto-6g,001-001,bk,2,64,4,256,0.25,0.09291243070671851,1,2.273600140854491e-14,0.003,24.484116895907313,2.0 +B,nan,sto-6g,001-001,bk,2,64,1,64,1.0,0.37164972282687403,2,1.484588634429633e-14,0.001,24.484116895907313,2.0 +B,nan,sto-6g,001-001,bk,2,64,2,128,0.5,0.18582486141343701,2,1.713632025752675e-14,0.003,24.484116895907313,2.0 +B,nan,sto-6g,001-001,bk,2,64,4,256,0.25,0.09291243070671851,2,1.2798420660306359e-14,0.005,24.484116895907313,2.0 +B,nan,sto-6g,001-001,bk,2,64,1,64,1.0,0.37164972282687403,4,4.4720907973358165e-14,0.007,24.484116895907313,2.0 +B,nan,sto-6g,001-001,bk,2,64,2,128,0.5,0.18582486141343701,4,4.3936786895367854e-14,0.013,24.484116895907313,2.0 +B,nan,sto-6g,001-001,bk,2,64,4,256,0.25,0.09291243070671851,4,1.4398698088834183e-14,0.025,24.484116895907313,2.0 +B,nan,sto-6g,001-001,bk,2,256,1,256,1.0,0.37164972282687403,1,6.595967575616694e-14,0.003,24.484116895907313,2.0 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+B,nan,sto-6g,005-005,bk,10,256,4,1024,0.25,0.3926990816987247,1,0.0032798608688618934,1.237,33.412532674175175,34.91225635978527 +B,nan,sto-6g,005-005,bk,10,256,1,256,1.0,1.5707963267948988,2,0.0009122234240630073,0.621,33.412532674175175,34.91225635978527 +B,nan,sto-6g,005-005,bk,10,256,2,512,0.5,0.7853981633974494,2,0.00022533580059144832,1.239,33.412532674175175,34.91225635978527 +B,nan,sto-6g,005-005,bk,10,256,4,1024,0.25,0.3926990816987247,2,5.61714058647376e-05,2.491,33.412532674175175,34.91225635978527 +B,nan,sto-6g,005-005,bk,10,256,1,256,1.0,1.5707963267948988,4,7.0975369967470316e-06,3.052,33.412532674175175,34.91225635978527 +B,nan,sto-6g,005-005,bk,10,256,2,512,0.5,0.7853981633974494,4,4.613015393397946e-07,6.189,33.412532674175175,34.91225635978527 +B,nan,sto-6g,005-005,bk,10,256,4,1024,0.25,0.3926990816987247,4,2.9132467596363763e-08,12.235,33.412532674175175,34.91225635978527 +B,nan,sto-6g,005-005,bk,10,512,1,512,1.0,1.5707963267948988,1,0.008137311707698646,0.616,33.412532674175175,34.91225635978527 +B,nan,sto-6g,005-005,bk,10,512,2,1024,0.5,0.7853981633974494,1,0.003889252105278581,1.189,33.412532674175175,34.91225635978527 +B,nan,sto-6g,005-005,bk,10,512,4,2048,0.25,0.3926990816987247,1,0.0019068155554106377,2.451,33.412532674175175,34.91225635978527 +B,nan,sto-6g,005-005,bk,10,512,1,512,1.0,1.5707963267948988,2,0.0016110348227805684,1.221,33.412532674175175,34.91225635978527 +B,nan,sto-6g,005-005,bk,10,512,2,1024,0.5,0.7853981633974494,2,0.0003981612716544995,2.444,33.412532674175175,34.91225635978527 +B,nan,sto-6g,005-005,bk,10,512,4,2048,0.25,0.3926990816987247,2,9.926596419959143e-05,4.884,33.412532674175175,34.91225635978527 +B,nan,sto-6g,005-005,bk,10,512,1,512,1.0,1.5707963267948988,4,1.1624906685482139e-05,6.141,33.412532674175175,34.91225635978527 +B,nan,sto-6g,005-005,bk,10,512,2,1024,0.5,0.7853981633974494,4,7.789381570278046e-07,12.307,33.412532674175175,34.91225635978527 +B,nan,sto-6g,005-005,bk,10,512,4,2048,0.25,0.3926990816987247,4,4.952351208692299e-08,24.703,33.412532674175175,34.91225635978527 diff --git a/baseline/state_errors/sto-6g/bk/state_errors_Be-Be.csv b/baseline/state_errors/sto-6g/bk/state_errors_Be-Be.csv new file mode 100644 index 00000000..9df5f1cd --- /dev/null +++ b/baseline/state_errors/sto-6g/bk/state_errors_Be-Be.csv @@ -0,0 +1,1383 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : sto-6g +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +Be-Be,1.22,sto-6g,002-002,bk,4,64,1,64,1.0,0.9558547706166985,1,0.043921510336452786,0.003,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,bk,4,64,2,128,0.5,0.4779273853083493,1,0.02194136490247818,0.007,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,bk,4,64,4,256,0.25,0.23896369265417464,1,0.010968259580313854,0.013,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,bk,4,64,1,64,1.0,0.9558547706166985,2,0.002985437310693586,0.006,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,bk,4,64,2,128,0.5,0.4779273853083493,2,0.0007459798740349152,0.013,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,bk,4,64,4,256,0.25,0.23896369265417464,2,0.00018647123853407206,0.025,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,bk,4,64,1,64,1.0,0.9558547706166985,4,1.2101304964809766e-06,0.032,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,bk,4,64,2,128,0.5,0.4779273853083493,4,7.580203201752459e-08,0.063,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,bk,4,64,4,256,0.25,0.23896369265417464,4,4.7402757897930114e-09,0.125,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,bk,4,256,1,256,1.0,0.9558547706166985,1,0.03581113492354047,0.013,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,bk,4,256,2,512,0.5,0.4779273853083493,1,0.017597400855356656,0.027,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,bk,4,256,4,1024,0.25,0.23896369265417464,1,0.008759814002563754,0.053,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,bk,4,256,1,256,1.0,0.9558547706166985,2,0.009602985819400743,0.026,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,bk,4,256,2,512,0.5,0.4779273853083493,2,0.0023992110963258584,0.051,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,bk,4,256,4,1024,0.25,0.23896369265417464,2,0.0005997064347536647,0.098,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,bk,4,256,1,256,1.0,0.9558547706166985,4,4.454611076312226e-06,0.126,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,bk,4,256,2,512,0.5,0.4779273853083493,4,2.7920508519551133e-07,0.249,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,bk,4,256,4,1024,0.25,0.23896369265417464,4,1.7462715757306192e-08,0.518,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,bk,4,512,1,512,1.0,0.9558547706166985,1,0.04615315504372301,0.027,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,bk,4,512,2,1024,0.5,0.4779273853083493,1,0.02226589961587045,0.053,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,bk,4,512,4,2048,0.25,0.23896369265417464,1,0.011029395725000944,0.107,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,bk,4,512,1,512,1.0,0.9558547706166985,2,0.01907173489640388,0.053,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,bk,4,512,2,1024,0.5,0.4779273853083493,2,0.004765313339675084,0.105,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,bk,4,512,4,2048,0.25,0.23896369265417464,2,0.001191161358537301,0.208,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,bk,4,512,1,512,1.0,0.9558547706166985,4,8.88903112891756e-06,0.257,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,bk,4,512,2,1024,0.5,0.4779273853083493,4,5.571547316705703e-07,0.52,29.168720251682892,2.0 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+Be-Be,6.12,sto-6g,004-008,bk,12,512,2,1024,0.5,0.78539816339745,2,0.0007781602803977069,27.531,35.920898832476,16.808055373964493 +Be-Be,6.12,sto-6g,004-008,bk,12,512,4,2048,0.25,0.392699081698725,2,0.00019454793889926337,50.256,35.920898832476,16.808055373964493 +Be-Be,6.12,sto-6g,004-008,bk,12,512,1,512,1.0,1.5707963267949,4,8.25024159901774e-08,65.848,35.920898832476,16.808055373964493 +Be-Be,6.12,sto-6g,004-008,bk,12,512,2,1024,0.5,0.78539816339745,4,5.1593759762315904e-09,123.883,35.920898832476,16.808055373964493 +Be-Be,6.12,sto-6g,004-008,bk,12,512,4,2048,0.25,0.392699081698725,4,3.224171524908579e-10,261.968,35.920898832476,16.808055373964493 diff --git a/baseline/state_errors/sto-6g/bk/state_errors_Be-H.csv b/baseline/state_errors/sto-6g/bk/state_errors_Be-H.csv new file mode 100644 index 00000000..e72d28de --- /dev/null +++ b/baseline/state_errors/sto-6g/bk/state_errors_Be-H.csv @@ -0,0 +1,1653 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : sto-6g +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +Be-H,0.8,sto-6g,001-001,bk,2,64,1,64,1.0,0.25727277046082925,1,1.0413372650623653e-14,0.001,14.935565899723834,2.0 +Be-H,0.8,sto-6g,001-001,bk,2,64,2,128,0.5,0.12863638523041462,1,9.507327957630223e-15,0.002,14.935565899723834,2.0 +Be-H,0.8,sto-6g,001-001,bk,2,64,4,256,0.25,0.06431819261520731,1,3.246478215817879e-14,0.003,14.935565899723834,2.0 +Be-H,0.8,sto-6g,001-001,bk,2,64,1,64,1.0,0.25727277046082925,2,1.0843872863719266e-14,0.001,14.935565899723834,2.0 +Be-H,0.8,sto-6g,001-001,bk,2,64,2,128,0.5,0.12863638523041462,2,2.913145672112522e-14,0.003,14.935565899723834,2.0 +Be-H,0.8,sto-6g,001-001,bk,2,64,4,256,0.25,0.06431819261520731,2,6.696523139554615e-14,0.005,14.935565899723834,2.0 +Be-H,0.8,sto-6g,001-001,bk,2,64,1,64,1.0,0.25727277046082925,4,2.584489750477178e-14,0.006,14.935565899723834,2.0 +Be-H,0.8,sto-6g,001-001,bk,2,64,2,128,0.5,0.12863638523041462,4,5.064875433280686e-14,0.013,14.935565899723834,2.0 +Be-H,0.8,sto-6g,001-001,bk,2,64,4,256,0.25,0.06431819261520731,4,2.424488295373256e-13,0.025,14.935565899723834,2.0 +Be-H,0.8,sto-6g,001-001,bk,2,256,1,256,1.0,0.25727277046082925,1,1.1245989317832918e-13,0.003,14.935565899723834,2.0 +Be-H,0.8,sto-6g,001-001,bk,2,256,2,512,0.5,0.12863638523041462,1,1.256063172514984e-13,0.006,14.935565899723834,2.0 +Be-H,0.8,sto-6g,001-001,bk,2,256,4,1024,0.25,0.06431819261520731,1,5.709148513487047e-14,0.012,14.935565899723834,2.0 +Be-H,0.8,sto-6g,001-001,bk,2,256,1,256,1.0,0.25727277046082925,2,1.4420190211072533e-13,0.005,14.935565899723834,2.0 +Be-H,0.8,sto-6g,001-001,bk,2,256,2,512,0.5,0.12863638523041462,2,5.6822598366051526e-14,0.01,14.935565899723834,2.0 +Be-H,0.8,sto-6g,001-001,bk,2,256,4,1024,0.25,0.06431819261520731,2,1.647721335555325e-13,0.02,14.935565899723834,2.0 +Be-H,0.8,sto-6g,001-001,bk,2,256,1,256,1.0,0.25727277046082925,4,2.438390742526665e-13,0.026,14.935565899723834,2.0 +Be-H,0.8,sto-6g,001-001,bk,2,256,2,512,0.5,0.12863638523041462,4,3.099387965697283e-13,0.053,14.935565899723834,2.0 +Be-H,0.8,sto-6g,001-001,bk,2,256,4,1024,0.25,0.06431819261520731,4,8.396373122674025e-13,0.101,14.935565899723834,2.0 +Be-H,0.8,sto-6g,001-001,bk,2,512,1,512,1.0,0.25727277046082925,1,1.4212833246434546e-13,0.006,14.935565899723834,2.0 +Be-H,0.8,sto-6g,001-001,bk,2,512,2,1024,0.5,0.12863638523041462,1,1.5679639331374097e-13,0.012,14.935565899723834,2.0 +Be-H,0.8,sto-6g,001-001,bk,2,512,4,2048,0.25,0.06431819261520731,1,1.916247593844159e-13,0.025,14.935565899723834,2.0 +Be-H,0.8,sto-6g,001-001,bk,2,512,1,512,1.0,0.25727277046082925,2,1.8533546560378139e-13,0.011,14.935565899723834,2.0 +Be-H,0.8,sto-6g,001-001,bk,2,512,2,1024,0.5,0.12863638523041462,2,1.6955083078177308e-13,0.021,14.935565899723834,2.0 +Be-H,0.8,sto-6g,001-001,bk,2,512,4,2048,0.25,0.06431819261520731,2,4.651355681420734e-13,0.042,14.935565899723834,2.0 +Be-H,0.8,sto-6g,001-001,bk,2,512,1,512,1.0,0.25727277046082925,4,3.6526067546124506e-13,0.053,14.935565899723834,2.0 +Be-H,0.8,sto-6g,001-001,bk,2,512,2,1024,0.5,0.12863638523041462,4,4.884642173909331e-13,0.105,14.935565899723834,2.0 +Be-H,0.8,sto-6g,001-001,bk,2,512,4,2048,0.25,0.06431819261520731,4,1.8165323285181761e-12,0.208,14.935565899723834,2.0 +Be-H,1.16,sto-6g,001-001,bk,2,64,1,64,1.0,0.24716760435950907,1,2.0626333373503832e-14,0.001,15.121685458580995,2.0 +Be-H,1.16,sto-6g,001-001,bk,2,64,2,128,0.5,0.12358380217975454,1,2.6126180464852408e-14,0.002,15.121685458580995,2.0 +Be-H,1.16,sto-6g,001-001,bk,2,64,4,256,0.25,0.06179190108987727,1,4.492512359071411e-14,0.003,15.121685458580995,2.0 +Be-H,1.16,sto-6g,001-001,bk,2,64,1,64,1.0,0.24716760435950907,2,2.3761690774189578e-14,0.001,15.121685458580995,2.0 +Be-H,1.16,sto-6g,001-001,bk,2,64,2,128,0.5,0.12358380217975454,2,3.635789713486161e-14,0.003,15.121685458580995,2.0 +Be-H,1.16,sto-6g,001-001,bk,2,64,4,256,0.25,0.06179190108987727,2,7.313437751680008e-14,0.005,15.121685458580995,2.0 +Be-H,1.16,sto-6g,001-001,bk,2,64,1,64,1.0,0.24716760435950907,4,2.763206605725368e-14,0.006,15.121685458580995,2.0 +Be-H,1.16,sto-6g,001-001,bk,2,64,2,128,0.5,0.12358380217975454,4,1.082563664062294e-13,0.013,15.121685458580995,2.0 +Be-H,1.16,sto-6g,001-001,bk,2,64,4,256,0.25,0.06179190108987727,4,1.6950847909507095e-13,0.025,15.121685458580995,2.0 +Be-H,1.16,sto-6g,001-001,bk,2,256,1,256,1.0,0.24716760435950907,1,1.7489889177436272e-14,0.003,15.121685458580995,2.0 +Be-H,1.16,sto-6g,001-001,bk,2,256,2,512,0.5,0.12358380217975454,1,4.3338249383441464e-14,0.006,15.121685458580995,2.0 +Be-H,1.16,sto-6g,001-001,bk,2,256,4,1024,0.25,0.06179190108987727,1,1.3826249925961583e-13,0.012,15.121685458580995,2.0 +Be-H,1.16,sto-6g,001-001,bk,2,256,1,256,1.0,0.24716760435950907,2,3.934816632896928e-14,0.005,15.121685458580995,2.0 +Be-H,1.16,sto-6g,001-001,bk,2,256,2,512,0.5,0.12358380217975454,2,1.0030722178184898e-13,0.01,15.121685458580995,2.0 +Be-H,1.16,sto-6g,001-001,bk,2,256,4,1024,0.25,0.06179190108987727,2,2.5063881687734575e-13,0.021,15.121685458580995,2.0 +Be-H,1.16,sto-6g,001-001,bk,2,256,1,256,1.0,0.24716760435950907,4,5.718599732481073e-14,0.025,15.121685458580995,2.0 +Be-H,1.16,sto-6g,001-001,bk,2,256,2,512,0.5,0.12358380217975454,4,4.150768151128469e-13,0.049,15.121685458580995,2.0 +Be-H,1.16,sto-6g,001-001,bk,2,256,4,1024,0.25,0.06179190108987727,4,7.134697859582847e-13,0.097,15.121685458580995,2.0 +Be-H,1.16,sto-6g,001-001,bk,2,512,1,512,1.0,0.24716760435950907,1,3.1737089847480633e-13,0.006,15.121685458580995,2.0 +Be-H,1.16,sto-6g,001-001,bk,2,512,2,1024,0.5,0.12358380217975454,1,2.7311145664472966e-13,0.012,15.121685458580995,2.0 +Be-H,1.16,sto-6g,001-001,bk,2,512,4,2048,0.25,0.06179190108987727,1,1.6008495935594422e-13,0.023,15.121685458580995,2.0 +Be-H,1.16,sto-6g,001-001,bk,2,512,1,512,1.0,0.24716760435950907,2,2.7595189030015357e-13,0.01,15.121685458580995,2.0 +Be-H,1.16,sto-6g,001-001,bk,2,512,2,1024,0.5,0.12358380217975454,2,1.918558224136465e-13,0.02,15.121685458580995,2.0 +Be-H,1.16,sto-6g,001-001,bk,2,512,4,2048,0.25,0.06179190108987727,2,2.403829757403332e-13,0.04,15.121685458580995,2.0 +Be-H,1.16,sto-6g,001-001,bk,2,512,1,512,1.0,0.24716760435950907,4,2.529055152580056e-13,0.05,15.121685458580995,2.0 +Be-H,1.16,sto-6g,001-001,bk,2,512,2,1024,0.5,0.12358380217975454,4,5.369574806697171e-13,0.104,15.121685458580995,2.0 +Be-H,1.16,sto-6g,001-001,bk,2,512,4,2048,0.25,0.06179190108987727,4,1.7328755104421911e-12,0.208,15.121685458580995,2.0 +Be-H,1.52,sto-6g,001-001,bk,2,64,1,64,1.0,0.2516534786534518,1,1.5707988413898186e-14,0.001,15.119792877287713,2.0 +Be-H,1.52,sto-6g,001-001,bk,2,64,2,128,0.5,0.1258267393267259,1,1.3194850017056128e-14,0.002,15.119792877287713,2.0 +Be-H,1.52,sto-6g,001-001,bk,2,64,4,256,0.25,0.06291336966336294,1,2.1056807273202292e-14,0.003,15.119792877287713,2.0 +Be-H,1.52,sto-6g,001-001,bk,2,64,1,64,1.0,0.2516534786534518,2,1.4518474405576613e-14,0.001,15.119792877287713,2.0 +Be-H,1.52,sto-6g,001-001,bk,2,64,2,128,0.5,0.1258267393267259,2,1.9768517821918335e-14,0.003,15.119792877287713,2.0 +Be-H,1.52,sto-6g,001-001,bk,2,64,4,256,0.25,0.06291336966336294,2,4.3111119431677346e-14,0.005,15.119792877287713,2.0 +Be-H,1.52,sto-6g,001-001,bk,2,64,1,64,1.0,0.2516534786534518,4,3.695091765461099e-14,0.006,15.119792877287713,2.0 +Be-H,1.52,sto-6g,001-001,bk,2,64,2,128,0.5,0.1258267393267259,4,6.641565335867538e-14,0.013,15.119792877287713,2.0 +Be-H,1.52,sto-6g,001-001,bk,2,64,4,256,0.25,0.06291336966336294,4,1.7050777597559814e-13,0.026,15.119792877287713,2.0 +Be-H,1.52,sto-6g,001-001,bk,2,256,1,256,1.0,0.2516534786534518,1,5.668936180979918e-14,0.003,15.119792877287713,2.0 +Be-H,1.52,sto-6g,001-001,bk,2,256,2,512,0.5,0.1258267393267259,1,4.051949018611753e-14,0.006,15.119792877287713,2.0 +Be-H,1.52,sto-6g,001-001,bk,2,256,4,1024,0.25,0.06291336966336294,1,5.3956953217137496e-14,0.012,15.119792877287713,2.0 +Be-H,1.52,sto-6g,001-001,bk,2,256,1,256,1.0,0.2516534786534518,2,3.9173885506028036e-14,0.005,15.119792877287713,2.0 +Be-H,1.52,sto-6g,001-001,bk,2,256,2,512,0.5,0.1258267393267259,2,4.735345234555101e-14,0.01,15.119792877287713,2.0 +Be-H,1.52,sto-6g,001-001,bk,2,256,4,1024,0.25,0.06291336966336294,2,1.9118817366486173e-13,0.021,15.119792877287713,2.0 +Be-H,1.52,sto-6g,001-001,bk,2,256,1,256,1.0,0.2516534786534518,4,1.23326989752658e-13,0.026,15.119792877287713,2.0 +Be-H,1.52,sto-6g,001-001,bk,2,256,2,512,0.5,0.1258267393267259,4,2.4082925503616124e-13,0.051,15.119792877287713,2.0 +Be-H,1.52,sto-6g,001-001,bk,2,256,4,1024,0.25,0.06291336966336294,4,6.955151704463781e-13,0.102,15.119792877287713,2.0 +Be-H,1.52,sto-6g,001-001,bk,2,512,1,512,1.0,0.2516534786534518,1,1.1361689640360116e-13,0.006,15.119792877287713,2.0 +Be-H,1.52,sto-6g,001-001,bk,2,512,2,1024,0.5,0.1258267393267259,1,1.2708984771712217e-13,0.012,15.119792877287713,2.0 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+Be-H,4.02,sto-6g,005-007,bk,12,512,2,1024,0.5,0.7853981633974509,2,0.0004074126505043366,41.439,22.638011525955083,26.516262529300036 +Be-H,4.02,sto-6g,005-007,bk,12,512,4,2048,0.25,0.39269908169872547,2,0.00010166021166006821,84.602,22.638011525955083,26.516262529300036 +Be-H,4.02,sto-6g,005-007,bk,12,512,1,512,1.0,1.5707963267949019,4,9.08284841739583e-06,109.608,22.638011525955083,26.516262529300036 +Be-H,4.02,sto-6g,005-007,bk,12,512,2,1024,0.5,0.7853981633974509,4,5.925795635059441e-07,216.518,22.638011525955083,26.516262529300036 +Be-H,4.02,sto-6g,005-007,bk,12,512,4,2048,0.25,0.39269908169872547,4,3.7433324208884174e-08,432.878,22.638011525955083,26.516262529300036 diff --git a/baseline/state_errors/sto-6g/bk/state_errors_Be.csv b/baseline/state_errors/sto-6g/bk/state_errors_Be.csv new file mode 100644 index 00000000..13c45709 --- /dev/null +++ b/baseline/state_errors/sto-6g/bk/state_errors_Be.csv @@ -0,0 +1,141 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : sto-6g +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +Be,nan,sto-6g,002-002,bk,4,64,1,64,1.0,1.3090798663688794,1,0.04604102303301431,0.003,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,bk,4,64,2,128,0.5,0.6545399331844397,1,0.011452339113148524,0.006,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,bk,4,64,4,256,0.25,0.32726996659221985,1,0.0028608062743173067,0.012,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,bk,4,64,1,64,1.0,1.3090798663688794,2,0.011580309572255162,0.006,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,bk,4,64,2,128,0.5,0.6545399331844397,2,0.0028910204395357214,0.012,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,bk,4,64,4,256,0.25,0.32726996659221985,2,0.0007225012527903858,0.024,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,bk,4,64,1,64,1.0,1.3090798663688794,4,2.6514855076762105e-06,0.03,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,bk,4,64,2,128,0.5,0.6545399331844397,4,1.67310962202591e-07,0.06,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,bk,4,64,4,256,0.25,0.32726996659221985,4,1.0482036309082106e-08,0.119,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,bk,4,256,1,256,1.0,1.3090798663688794,1,0.18391934662413534,0.012,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,bk,4,256,2,512,0.5,0.6545399331844397,1,0.04580537692939182,0.024,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,bk,4,256,4,1024,0.25,0.32726996659221985,1,0.011443019529909093,0.049,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,bk,4,256,1,256,1.0,1.3090798663688794,2,0.04631733582981411,0.024,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,bk,4,256,2,512,0.5,0.6545399331844397,2,0.011564017497804478,0.047,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,bk,4,256,4,1024,0.25,0.32726996659221985,2,0.0028900031724734022,0.096,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,bk,4,256,1,256,1.0,1.3090798663688794,4,1.060584683887417e-05,0.119,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,bk,4,256,2,512,0.5,0.6545399331844397,4,6.692380535385168e-07,0.241,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,bk,4,256,4,1024,0.25,0.32726996659221985,4,4.192784208804383e-08,0.478,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,bk,4,512,1,512,1.0,1.3090798663688794,1,0.3662752140834799,0.025,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,bk,4,512,2,1024,0.5,0.6545399331844397,1,0.09158533455119414,0.051,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,bk,4,512,4,2048,0.25,0.32726996659221985,1,0.022884750111272917,0.103,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,bk,4,512,1,512,1.0,1.3090798663688794,2,0.09260970277891067,0.05,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,bk,4,512,2,1024,0.5,0.6545399331844397,2,0.023127624432336426,0.096,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,bk,4,512,4,2048,0.25,0.32726996659221985,2,0.00577999473448237,0.197,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,bk,4,512,1,512,1.0,1.3090798663688794,4,2.121110056805244e-05,0.24,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,bk,4,512,2,1024,0.5,0.6545399331844397,4,1.338439793137978e-06,0.493,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,bk,4,512,4,2048,0.25,0.32726996659221985,4,8.385342854957907e-08,0.985,15.018087472300778,2.0 +Be,nan,sto-6g,002-004,bk,6,64,1,64,1.0,1.5707963267948981,1,0.06803169366779778,0.008,16.691666897440715,5.723195080090825 +Be,nan,sto-6g,002-004,bk,6,64,2,128,0.5,0.7853981633974491,1,0.03409521801658571,0.016,16.691666897440715,5.723195080090825 +Be,nan,sto-6g,002-004,bk,6,64,4,256,0.25,0.39269908169872453,1,0.017072886857101417,0.033,16.691666897440715,5.723195080090825 +Be,nan,sto-6g,002-004,bk,6,64,1,64,1.0,1.5707963267948981,2,0.005857560739163657,0.016,16.691666897440715,5.723195080090825 +Be,nan,sto-6g,002-004,bk,6,64,2,128,0.5,0.7853981633974491,2,0.0014634509161049287,0.033,16.691666897440715,5.723195080090825 +Be,nan,sto-6g,002-004,bk,6,64,4,256,0.25,0.39269908169872453,2,0.00036580389540634824,0.065,16.691666897440715,5.723195080090825 +Be,nan,sto-6g,002-004,bk,6,64,1,64,1.0,1.5707963267948981,4,1.0986487857624548e-06,0.079,16.691666897440715,5.723195080090825 +Be,nan,sto-6g,002-004,bk,6,64,2,128,0.5,0.7853981633974491,4,6.878713362145829e-08,0.156,16.691666897440715,5.723195080090825 +Be,nan,sto-6g,002-004,bk,6,64,4,256,0.25,0.39269908169872453,4,4.301085947056261e-09,0.31,16.691666897440715,5.723195080090825 +Be,nan,sto-6g,002-004,bk,6,256,1,256,1.0,1.5707963267948981,1,0.061757825267487444,0.032,16.691666897440715,5.723195080090825 +Be,nan,sto-6g,002-004,bk,6,256,2,512,0.5,0.7853981633974491,1,0.03031840257917819,0.063,16.691666897440715,5.723195080090825 +Be,nan,sto-6g,002-004,bk,6,256,4,1024,0.25,0.39269908169872453,1,0.015137689202344717,0.125,16.691666897440715,5.723195080090825 +Be,nan,sto-6g,002-004,bk,6,256,1,256,1.0,1.5707963267948981,2,0.022715789324699517,0.062,16.691666897440715,5.723195080090825 +Be,nan,sto-6g,002-004,bk,6,256,2,512,0.5,0.7853981633974491,2,0.005675121469491767,0.125,16.691666897440715,5.723195080090825 +Be,nan,sto-6g,002-004,bk,6,256,4,1024,0.25,0.39269908169872453,2,0.001418535793153933,0.251,16.691666897440715,5.723195080090825 +Be,nan,sto-6g,002-004,bk,6,256,1,256,1.0,1.5707963267948981,4,4.165031053862394e-06,0.313,16.691666897440715,5.723195080090825 +Be,nan,sto-6g,002-004,bk,6,256,2,512,0.5,0.7853981633974491,4,2.6085952360825704e-07,0.623,16.691666897440715,5.723195080090825 +Be,nan,sto-6g,002-004,bk,6,256,4,1024,0.25,0.39269908169872453,4,1.631222790184191e-08,1.232,16.691666897440715,5.723195080090825 +Be,nan,sto-6g,002-004,bk,6,512,1,512,1.0,1.5707963267948981,1,0.06512488304429771,0.062,16.691666897440715,5.723195080090825 +Be,nan,sto-6g,002-004,bk,6,512,2,1024,0.5,0.7853981633974491,1,0.03004573307541756,0.126,16.691666897440715,5.723195080090825 +Be,nan,sto-6g,002-004,bk,6,512,4,2048,0.25,0.39269908169872453,1,0.014789733662431234,0.251,16.691666897440715,5.723195080090825 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exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : sto-6g +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +C,nan,sto-6g,002-002,bk,4,64,1,64,1.0,1.5683885065372207,1,1.3798764741594714e-14,0.004,38.21608162622747,2.0 +C,nan,sto-6g,002-002,bk,4,64,2,128,0.5,0.7841942532686104,1,1.0533816886005945e-14,0.007,38.21608162622747,2.0 +C,nan,sto-6g,002-002,bk,4,64,4,256,0.25,0.3920971266343052,1,2.0837340113034587e-14,0.015,38.21608162622747,2.0 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one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : sto-6g +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +F,nan,sto-6g,001-001,bk,2,64,1,64,1.0,0.6104163502882614,1,9.672977386678462e-16,0.001,99.05233499463276,2.0 +F,nan,sto-6g,001-001,bk,2,64,2,128,0.5,0.3052081751441307,1,1.5332426233510216e-14,0.001,99.05233499463276,2.0 +F,nan,sto-6g,001-001,bk,2,64,4,256,0.25,0.15260408757206534,1,4.0772997852353766e-14,0.002,99.05233499463276,2.0 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+F,nan,sto-6g,009-001,bk,10,512,2,1024,0.5,0.7853981633974467,4,1.375472379788565e-09,10.822,125.90541716971194,128.57023647378466 +F,nan,sto-6g,009-001,bk,10,512,4,2048,0.25,0.39269908169872336,4,8.621419672025e-11,21.683,125.90541716971194,128.57023647378466 diff --git a/baseline/state_errors/sto-6g/bk/state_errors_H-H.csv b/baseline/state_errors/sto-6g/bk/state_errors_H-H.csv new file mode 100644 index 00000000..f9c87879 --- /dev/null +++ b/baseline/state_errors/sto-6g/bk/state_errors_H-H.csv @@ -0,0 +1,303 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : sto-6g +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +H-H,0.38,sto-6g,002-002,bk,4,64,1,64,1.0,1.5707963267948968,1,0.09980071011897375,0.003,3.4374789780793606,5.2380630307189735 +H-H,0.38,sto-6g,002-002,bk,4,64,2,128,0.5,0.7853981633974484,1,0.027464102957057764,0.006,3.4374789780793606,5.2380630307189735 +H-H,0.38,sto-6g,002-002,bk,4,64,4,256,0.25,0.3926990816987242,1,0.009506717854127274,0.012,3.4374789780793606,5.2380630307189735 +H-H,0.38,sto-6g,002-002,bk,4,64,1,64,1.0,1.5707963267948968,2,0.03175720237892661,0.006,3.4374789780793606,5.2380630307189735 +H-H,0.38,sto-6g,002-002,bk,4,64,2,128,0.5,0.7853981633974484,2,0.007683463157125989,0.012,3.4374789780793606,5.2380630307189735 +H-H,0.38,sto-6g,002-002,bk,4,64,4,256,0.25,0.3926990816987242,2,0.0019059104396563732,0.024,3.4374789780793606,5.2380630307189735 +H-H,0.38,sto-6g,002-002,bk,4,64,1,64,1.0,1.5707963267948968,4,0.0002870331117157408,0.031,3.4374789780793606,5.2380630307189735 +H-H,0.38,sto-6g,002-002,bk,4,64,2,128,0.5,0.7853981633974484,4,1.8697454618552023e-05,0.062,3.4374789780793606,5.2380630307189735 +H-H,0.38,sto-6g,002-002,bk,4,64,4,256,0.25,0.3926990816987242,4,1.181704664043036e-06,0.127,3.4374789780793606,5.2380630307189735 +H-H,0.38,sto-6g,002-002,bk,4,256,1,256,1.0,1.5707963267948968,1,0.3711847286272146,0.013,3.4374789780793606,5.2380630307189735 +H-H,0.38,sto-6g,002-002,bk,4,256,2,512,0.5,0.7853981633974484,1,0.09054268728098133,0.026,3.4374789780793606,5.2380630307189735 +H-H,0.38,sto-6g,002-002,bk,4,256,4,1024,0.25,0.3926990816987242,1,0.02327384802567092,0.052,3.4374789780793606,5.2380630307189735 +H-H,0.38,sto-6g,002-002,bk,4,256,1,256,1.0,1.5707963267948968,2,0.12121067502032651,0.025,3.4374789780793606,5.2380630307189735 +H-H,0.38,sto-6g,002-002,bk,4,256,2,512,0.5,0.7853981633974484,2,0.029417892834773213,0.051,3.4374789780793606,5.2380630307189735 +H-H,0.38,sto-6g,002-002,bk,4,256,4,1024,0.25,0.3926990816987242,2,0.007301891872897025,0.1,3.4374789780793606,5.2380630307189735 +H-H,0.38,sto-6g,002-002,bk,4,256,1,256,1.0,1.5707963267948968,4,0.000936047909618363,0.12,3.4374789780793606,5.2380630307189735 +H-H,0.38,sto-6g,002-002,bk,4,256,2,512,0.5,0.7853981633974484,4,6.402631718559677e-05,0.25,3.4374789780793606,5.2380630307189735 +H-H,0.38,sto-6g,002-002,bk,4,256,4,1024,0.25,0.3926990816987242,4,4.087457141943069e-06,0.49,3.4374789780793606,5.2380630307189735 +H-H,0.38,sto-6g,002-002,bk,4,512,1,512,1.0,1.5707963267948968,1,0.7280528770572343,0.025,3.4374789780793606,5.2380630307189735 +H-H,0.38,sto-6g,002-002,bk,4,512,2,1024,0.5,0.7853981633974484,1,0.17908927120078083,0.051,3.4374789780793606,5.2380630307189735 +H-H,0.38,sto-6g,002-002,bk,4,512,4,2048,0.25,0.3926990816987242,1,0.04473152118107828,0.101,3.4374789780793606,5.2380630307189735 +H-H,0.38,sto-6g,002-002,bk,4,512,1,512,1.0,1.5707963267948968,2,0.24149860784877844,0.062,3.4374789780793606,5.2380630307189735 +H-H,0.38,sto-6g,002-002,bk,4,512,2,1024,0.5,0.7853981633974484,2,0.05870727893806124,0.099,3.4374789780793606,5.2380630307189735 +H-H,0.38,sto-6g,002-002,bk,4,512,4,2048,0.25,0.3926990816987242,2,0.014573067493568535,0.195,3.4374789780793606,5.2380630307189735 +H-H,0.38,sto-6g,002-002,bk,4,512,1,512,1.0,1.5707963267948968,4,0.0018498042495217369,0.24,3.4374789780793606,5.2380630307189735 +H-H,0.38,sto-6g,002-002,bk,4,512,2,1024,0.5,0.7853981633974484,4,0.00012695388383409417,0.494,3.4374789780793606,5.2380630307189735 +H-H,0.38,sto-6g,002-002,bk,4,512,4,2048,0.25,0.3926990816987242,4,8.11002383569105e-06,0.969,3.4374789780793606,5.2380630307189735 +H-H,0.55,sto-6g,002-002,bk,4,64,1,64,1.0,1.5707963267948966,1,0.12782010378013395,0.003,2.435078488566154,4.420935991914316 +H-H,0.55,sto-6g,002-002,bk,4,64,2,128,0.5,0.7853981633974483,1,0.03292793306971799,0.006,2.435078488566154,4.420935991914316 +H-H,0.55,sto-6g,002-002,bk,4,64,4,256,0.25,0.39269908169872414,1,0.009877664930404588,0.013,2.435078488566154,4.420935991914316 +H-H,0.55,sto-6g,002-002,bk,4,64,1,64,1.0,1.5707963267948966,2,0.036168907155152606,0.006,2.435078488566154,4.420935991914316 +H-H,0.55,sto-6g,002-002,bk,4,64,2,128,0.5,0.7853981633974483,2,0.008877857729693106,0.012,2.435078488566154,4.420935991914316 +H-H,0.55,sto-6g,002-002,bk,4,64,4,256,0.25,0.39269908169872414,2,0.002209630177242121,0.025,2.435078488566154,4.420935991914316 +H-H,0.55,sto-6g,002-002,bk,4,64,1,64,1.0,1.5707963267948966,4,0.00020650277956490857,0.031,2.435078488566154,4.420935991914316 +H-H,0.55,sto-6g,002-002,bk,4,64,2,128,0.5,0.7853981633974483,4,1.3485883297104058e-05,0.062,2.435078488566154,4.420935991914316 +H-H,0.55,sto-6g,002-002,bk,4,64,4,256,0.25,0.39269908169872414,4,8.525387547009463e-07,0.124,2.435078488566154,4.420935991914316 +H-H,0.55,sto-6g,002-002,bk,4,256,1,256,1.0,1.5707963267948966,1,0.4915096918857428,0.013,2.435078488566154,4.420935991914316 +H-H,0.55,sto-6g,002-002,bk,4,256,2,512,0.5,0.7853981633974483,1,0.12084128760046636,0.025,2.435078488566154,4.420935991914316 +H-H,0.55,sto-6g,002-002,bk,4,256,4,1024,0.25,0.39269908169872414,1,0.030589188779166557,0.05,2.435078488566154,4.420935991914316 +H-H,0.55,sto-6g,002-002,bk,4,256,1,256,1.0,1.5707963267948966,2,0.14080678104528715,0.024,2.435078488566154,4.420935991914316 +H-H,0.55,sto-6g,002-002,bk,4,256,2,512,0.5,0.7853981633974483,2,0.03463471023943225,0.049,2.435078488566154,4.420935991914316 +H-H,0.55,sto-6g,002-002,bk,4,256,4,1024,0.25,0.39269908169872414,2,0.008623503076129956,0.097,2.435078488566154,4.420935991914316 +H-H,0.55,sto-6g,002-002,bk,4,256,1,256,1.0,1.5707963267948966,4,0.0006999181958180869,0.119,2.435078488566154,4.420935991914316 +H-H,0.55,sto-6g,002-002,bk,4,256,2,512,0.5,0.7853981633974483,4,4.7296376216279154e-05,0.242,2.435078488566154,4.420935991914316 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+H-H,1.92,sto-6g,002-002,bk,4,512,1,512,1.0,1.5707963267948961,1,1.1035411726534743,0.026,1.6087556651025388,2.1394301717026645 +H-H,1.92,sto-6g,002-002,bk,4,512,2,1024,0.5,0.7853981633974481,1,0.3001176984337365,0.052,1.6087556651025388,2.1394301717026645 +H-H,1.92,sto-6g,002-002,bk,4,512,4,2048,0.25,0.39269908169872403,1,0.08506348045756813,0.102,1.6087556651025388,2.1394301717026645 +H-H,1.92,sto-6g,002-002,bk,4,512,1,512,1.0,1.5707963267948961,2,1.269793394334208,0.049,1.6087556651025388,2.1394301717026645 +H-H,1.92,sto-6g,002-002,bk,4,512,2,1024,0.5,0.7853981633974481,2,0.3384752139712463,0.095,1.6087556651025388,2.1394301717026645 +H-H,1.92,sto-6g,002-002,bk,4,512,4,2048,0.25,0.39269908169872403,2,0.08476449660398637,0.199,1.6087556651025388,2.1394301717026645 +H-H,1.92,sto-6g,002-002,bk,4,512,1,512,1.0,1.5707963267948961,4,0.0040446285640252004,0.245,1.6087556651025388,2.1394301717026645 +H-H,1.92,sto-6g,002-002,bk,4,512,2,1024,0.5,0.7853981633974481,4,0.0002587368271505984,0.491,1.6087556651025388,2.1394301717026645 +H-H,1.92,sto-6g,002-002,bk,4,512,4,2048,0.25,0.39269908169872403,4,1.6264355670617102e-05,0.979,1.6087556651025388,2.1394301717026645 diff --git a/baseline/state_errors/sto-6g/bk/state_errors_H.csv b/baseline/state_errors/sto-6g/bk/state_errors_H.csv new file mode 100644 index 00000000..9bee0e3d --- /dev/null +++ b/baseline/state_errors/sto-6g/bk/state_errors_H.csv @@ -0,0 +1,60 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : sto-6g +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +H,nan,sto-6g,001-001,bk,2,64,1,64,1.0,0.43556520845691515,1,1.6062590694338418e-14,0.001,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,bk,2,64,2,128,0.5,0.21778260422845758,1,1.7342593406614676e-14,0.001,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,bk,2,64,4,256,0.25,0.10889130211422879,1,1.7907659923172134e-14,0.002,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,bk,2,64,1,64,1.0,0.43556520845691515,2,1.4271872719387392e-14,0.001,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,bk,2,64,2,128,0.5,0.21778260422845758,2,2.0516008304297064e-14,0.002,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,bk,2,64,4,256,0.25,0.10889130211422879,2,5.6805242124354586e-14,0.004,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,bk,2,64,1,64,1.0,0.43556520845691515,4,3.6177090423635216e-14,0.005,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,bk,2,64,2,128,0.5,0.21778260422845758,4,1.0778315928076987e-14,0.01,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,bk,2,64,4,256,0.25,0.10889130211422879,4,1.2200386249994468e-13,0.021,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,bk,2,256,1,256,1.0,0.43556520845691515,1,6.594238792161323e-14,0.003,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,bk,2,256,2,512,0.5,0.21778260422845758,1,1.1147020661647973e-13,0.005,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,bk,2,256,4,1024,0.25,0.10889130211422879,1,1.3118669805156684e-13,0.01,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,bk,2,256,1,256,1.0,0.43556520845691515,2,8.251519302877323e-14,0.004,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,bk,2,256,2,512,0.5,0.21778260422845758,2,1.4294310070929836e-13,0.008,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,bk,2,256,4,1024,0.25,0.10889130211422879,2,1.4968215230271462e-13,0.017,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,bk,2,256,1,256,1.0,0.43556520845691515,4,6.877981726598525e-14,0.021,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,bk,2,256,2,512,0.5,0.21778260422845758,4,9.048092878824609e-14,0.042,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,bk,2,256,4,1024,0.25,0.10889130211422879,4,5.821873408077303e-13,0.085,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,bk,2,512,1,512,1.0,0.43556520845691515,1,2.615848310569988e-13,0.005,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,bk,2,512,2,1024,0.5,0.21778260422845758,1,3.6156064115809346e-13,0.01,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,bk,2,512,4,2048,0.25,0.10889130211422879,1,4.0924846583716963e-13,0.02,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,bk,2,512,1,512,1.0,0.43556520845691515,2,3.027780165059955e-13,0.008,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,bk,2,512,2,1024,0.5,0.21778260422845758,2,4.2819973988515867e-13,0.017,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,bk,2,512,4,2048,0.25,0.10889130211422879,2,1.6382084685029685e-13,0.034,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,bk,2,512,1,512,1.0,0.43556520845691515,4,4.793335675980531e-14,0.043,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,bk,2,512,2,1024,0.5,0.21778260422845758,4,3.242135999208425e-13,0.085,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,bk,2,512,4,2048,0.25,0.10889130211422879,4,1.300124775685339e-12,0.17,0.5545788477181589,2.0 diff --git a/baseline/state_errors/sto-6g/bk/state_errors_He-H.csv b/baseline/state_errors/sto-6g/bk/state_errors_He-H.csv new file mode 100644 index 00000000..997bfae3 --- /dev/null +++ b/baseline/state_errors/sto-6g/bk/state_errors_He-H.csv @@ -0,0 +1,573 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : sto-6g +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +He-H,0.47,sto-6g,001-001,bk,2,64,1,64,1.0,1.135217844792228,1,5.855045090355223e-15,0.001,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,bk,2,64,2,128,0.5,0.567608922396114,1,1.259063398302449e-14,0.001,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,bk,2,64,4,256,0.25,0.283804461198057,1,3.362674756684708e-14,0.002,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,bk,2,64,1,64,1.0,1.135217844792228,2,1.4870462467007403e-14,0.001,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,bk,2,64,2,128,0.5,0.567608922396114,2,2.183783572402242e-14,0.002,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,bk,2,64,4,256,0.25,0.283804461198057,2,1.9484414082171497e-14,0.004,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,bk,2,64,1,64,1.0,1.135217844792228,4,5.034797153079966e-14,0.005,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,bk,2,64,2,128,0.5,0.567608922396114,4,3.022438178354647e-14,0.011,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,bk,2,64,4,256,0.25,0.283804461198057,4,4.6609967138066564e-14,0.021,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,bk,2,256,1,256,1.0,1.135217844792228,1,2.0317763853331343e-14,0.002,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,bk,2,256,2,512,0.5,0.567608922396114,1,4.624248826537047e-14,0.005,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,bk,2,256,4,1024,0.25,0.283804461198057,1,1.3130109993966482e-13,0.01,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,bk,2,256,1,256,1.0,1.135217844792228,2,6.31736656428866e-14,0.004,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,bk,2,256,2,512,0.5,0.567608922396114,2,8.796610271534177e-14,0.008,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,bk,2,256,4,1024,0.25,0.283804461198057,2,7.854865168105358e-14,0.017,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,bk,2,256,1,256,1.0,1.135217844792228,4,1.9401953401792202e-13,0.021,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,bk,2,256,2,512,0.5,0.567608922396114,4,1.345391170046158e-13,0.041,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,bk,2,256,4,1024,0.25,0.283804461198057,4,1.8807296825395563e-13,0.083,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,bk,2,512,1,512,1.0,1.135217844792228,1,4.624728592287457e-14,0.005,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,bk,2,512,2,1024,0.5,0.567608922396114,1,9.987077849070674e-14,0.01,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,bk,2,512,4,2048,0.25,0.283804461198057,1,2.656577881015606e-13,0.02,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,bk,2,512,1,512,1.0,1.135217844792228,2,1.305968231752823e-13,0.008,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,bk,2,512,2,1024,0.5,0.567608922396114,2,1.8197371596144953e-13,0.017,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,bk,2,512,4,2048,0.25,0.283804461198057,2,1.5552207657937735e-13,0.033,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,bk,2,512,1,512,1.0,1.135217844792228,4,3.852216167910154e-13,0.041,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,bk,2,512,2,1024,0.5,0.567608922396114,4,2.651059388057828e-13,0.083,2.983712022929813,2.0 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+He-H,1.92,sto-6g,003-001,bk,4,512,2,1024,0.5,0.7853981633974488,4,8.842521985481814e-09,0.859,4.565895704020971,5.215485405696114 +He-H,1.92,sto-6g,003-001,bk,4,512,4,2048,0.25,0.3926990816987244,4,5.455576664461799e-10,1.684,4.565895704020971,5.215485405696114 +He-H,2.13,sto-6g,003-001,bk,4,64,1,64,1.0,1.570796326794897,1,3.1793947980788854e-06,0.005,4.4884693707976355,5.053637059495681 +He-H,2.13,sto-6g,003-001,bk,4,64,2,128,0.5,0.7853981633974485,1,1.444439956513032e-06,0.011,4.4884693707976355,5.053637059495681 +He-H,2.13,sto-6g,003-001,bk,4,64,4,256,0.25,0.39269908169872425,1,7.056147873178408e-07,0.022,4.4884693707976355,5.053637059495681 +He-H,2.13,sto-6g,003-001,bk,4,64,1,64,1.0,1.570796326794897,2,1.2253508886422016e-06,0.011,4.4884693707976355,5.053637059495681 +He-H,2.13,sto-6g,003-001,bk,4,64,2,128,0.5,0.7853981633974485,2,3.073757997205776e-07,0.021,4.4884693707976355,5.053637059495681 +He-H,2.13,sto-6g,003-001,bk,4,64,4,256,0.25,0.39269908169872425,2,7.69085937191976e-08,0.043,4.4884693707976355,5.053637059495681 +He-H,2.13,sto-6g,003-001,bk,4,64,1,64,1.0,1.570796326794897,4,1.6762225814349774e-08,0.053,4.4884693707976355,5.053637059495681 +He-H,2.13,sto-6g,003-001,bk,4,64,2,128,0.5,0.7853981633974485,4,9.880992346585423e-10,0.106,4.4884693707976355,5.053637059495681 +He-H,2.13,sto-6g,003-001,bk,4,64,4,256,0.25,0.39269908169872425,4,6.090408132584494e-11,0.211,4.4884693707976355,5.053637059495681 +He-H,2.13,sto-6g,003-001,bk,4,256,1,256,1.0,1.570796326794897,1,1.2281225494050192e-05,0.023,4.4884693707976355,5.053637059495681 +He-H,2.13,sto-6g,003-001,bk,4,256,2,512,0.5,0.7853981633974485,1,5.563063361087914e-06,0.045,4.4884693707976355,5.053637059495681 +He-H,2.13,sto-6g,003-001,bk,4,256,4,1024,0.25,0.39269908169872425,1,2.7153908027319874e-06,0.086,4.4884693707976355,5.053637059495681 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+He-H,2.13,sto-6g,003-001,bk,4,512,2,1024,0.5,0.7853981633974485,1,1.0331691624611445e-05,0.087,4.4884693707976355,5.053637059495681 +He-H,2.13,sto-6g,003-001,bk,4,512,4,2048,0.25,0.39269908169872425,1,5.042518423411711e-06,0.175,4.4884693707976355,5.053637059495681 +He-H,2.13,sto-6g,003-001,bk,4,512,1,512,1.0,1.570796326794897,2,8.825237964838594e-06,0.086,4.4884693707976355,5.053637059495681 +He-H,2.13,sto-6g,003-001,bk,4,512,2,1024,0.5,0.7853981633974485,2,2.210879755335541e-06,0.172,4.4884693707976355,5.053637059495681 +He-H,2.13,sto-6g,003-001,bk,4,512,4,2048,0.25,0.39269908169872425,2,5.530026912033575e-07,0.355,4.4884693707976355,5.053637059495681 +He-H,2.13,sto-6g,003-001,bk,4,512,1,512,1.0,1.570796326794897,4,1.216287961260319e-07,0.431,4.4884693707976355,5.053637059495681 +He-H,2.13,sto-6g,003-001,bk,4,512,2,1024,0.5,0.7853981633974485,4,7.1682910856196224e-09,0.848,4.4884693707976355,5.053637059495681 +He-H,2.13,sto-6g,003-001,bk,4,512,4,2048,0.25,0.39269908169872425,4,4.4182494124469337e-10,1.713,4.4884693707976355,5.053637059495681 +He-H,2.34,sto-6g,003-001,bk,4,64,1,64,1.0,1.570796326794897,1,1.603391849274401e-05,0.005,4.425749189368144,4.925014167098879 +He-H,2.34,sto-6g,003-001,bk,4,64,2,128,0.5,0.7853981633974485,1,7.205119591395573e-06,0.011,4.425749189368144,4.925014167098879 +He-H,2.34,sto-6g,003-001,bk,4,64,4,256,0.25,0.39269908169872425,1,3.5101721516326406e-06,0.021,4.425749189368144,4.925014167098879 +He-H,2.34,sto-6g,003-001,bk,4,64,1,64,1.0,1.570796326794897,2,6.318399911157363e-06,0.011,4.425749189368144,4.925014167098879 +He-H,2.34,sto-6g,003-001,bk,4,64,2,128,0.5,0.7853981633974485,2,1.5796014905685526e-06,0.021,4.425749189368144,4.925014167098879 +He-H,2.34,sto-6g,003-001,bk,4,64,4,256,0.25,0.39269908169872425,2,3.9490047565435794e-07,0.045,4.425749189368144,4.925014167098879 +He-H,2.34,sto-6g,003-001,bk,4,64,1,64,1.0,1.570796326794897,4,9.178986167208643e-08,0.053,4.425749189368144,4.925014167098879 +He-H,2.34,sto-6g,003-001,bk,4,64,2,128,0.5,0.7853981633974485,4,5.391530790734849e-09,0.106,4.425749189368144,4.925014167098879 +He-H,2.34,sto-6g,003-001,bk,4,64,4,256,0.25,0.39269908169872425,4,3.3199477603582987e-10,0.212,4.425749189368144,4.925014167098879 +He-H,2.34,sto-6g,003-001,bk,4,256,1,256,1.0,1.570796326794897,1,7.564493664581976e-07,0.022,4.425749189368144,4.925014167098879 +He-H,2.34,sto-6g,003-001,bk,4,256,2,512,0.5,0.7853981633974485,1,3.411374198891725e-07,0.043,4.425749189368144,4.925014167098879 +He-H,2.34,sto-6g,003-001,bk,4,256,4,1024,0.25,0.39269908169872425,1,1.663421458500861e-07,0.087,4.425749189368144,4.925014167098879 +He-H,2.34,sto-6g,003-001,bk,4,256,1,256,1.0,1.570796326794897,2,2.7984038681286916e-07,0.043,4.425749189368144,4.925014167098879 +He-H,2.34,sto-6g,003-001,bk,4,256,2,512,0.5,0.7853981633974485,2,6.948250000781052e-08,0.086,4.425749189368144,4.925014167098879 +He-H,2.34,sto-6g,003-001,bk,4,256,4,1024,0.25,0.39269908169872425,2,1.734196352220032e-08,0.171,4.425749189368144,4.925014167098879 +He-H,2.34,sto-6g,003-001,bk,4,256,1,256,1.0,1.570796326794897,4,3.833309428555374e-09,0.212,4.425749189368144,4.925014167098879 +He-H,2.34,sto-6g,003-001,bk,4,256,2,512,0.5,0.7853981633974485,4,2.2592239527849569e-10,0.425,4.425749189368144,4.925014167098879 +He-H,2.34,sto-6g,003-001,bk,4,256,4,1024,0.25,0.39269908169872425,4,1.5084560116987508e-11,0.863,4.425749189368144,4.925014167098879 +He-H,2.34,sto-6g,003-001,bk,4,512,1,512,1.0,1.570796326794897,1,1.3861597252672146e-06,0.043,4.425749189368144,4.925014167098879 +He-H,2.34,sto-6g,003-001,bk,4,512,2,1024,0.5,0.7853981633974485,1,6.170809661961456e-07,0.087,4.425749189368144,4.925014167098879 +He-H,2.34,sto-6g,003-001,bk,4,512,4,2048,0.25,0.39269908169872425,1,2.999052243899988e-07,0.174,4.425749189368144,4.925014167098879 +He-H,2.34,sto-6g,003-001,bk,4,512,1,512,1.0,1.570796326794897,2,5.375226731389343e-07,0.085,4.425749189368144,4.925014167098879 +He-H,2.34,sto-6g,003-001,bk,4,512,2,1024,0.5,0.7853981633974485,2,1.3281380459799448e-07,0.171,4.425749189368144,4.925014167098879 +He-H,2.34,sto-6g,003-001,bk,4,512,4,2048,0.25,0.39269908169872425,2,3.31069046977862e-08,0.34,4.425749189368144,4.925014167098879 +He-H,2.34,sto-6g,003-001,bk,4,512,1,512,1.0,1.570796326794897,4,7.627402775655749e-09,0.427,4.425749189368144,4.925014167098879 +He-H,2.34,sto-6g,003-001,bk,4,512,2,1024,0.5,0.7853981633974485,4,4.4900710360975647e-10,0.851,4.425749189368144,4.925014167098879 +He-H,2.34,sto-6g,003-001,bk,4,512,4,2048,0.25,0.39269908169872425,4,3.00337488959598e-11,1.691,4.425749189368144,4.925014167098879 diff --git a/baseline/state_errors/sto-6g/bk/state_errors_Li-H.csv b/baseline/state_errors/sto-6g/bk/state_errors_Li-H.csv new file mode 100644 index 00000000..2f6038af --- /dev/null +++ b/baseline/state_errors/sto-6g/bk/state_errors_Li-H.csv @@ -0,0 +1,1383 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : sto-6g +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +Li-H,0.99,sto-6g,002-002,bk,4,64,1,64,1.0,1.395216476238889,1,0.006385630273665275,0.007,8.371150054814759,2.0 +Li-H,0.99,sto-6g,002-002,bk,4,64,2,128,0.5,0.6976082381194445,1,0.0031021094225262267,0.014,8.371150054814759,2.0 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+Li-H,4.51,sto-6g,004-008,bk,12,64,2,128,0.5,0.7853981633974475,4,4.109703167944889e-08,28.265,16.3867819966763,23.87531248830845 +Li-H,4.51,sto-6g,004-008,bk,12,64,4,256,0.25,0.39269908169872375,4,2.561324042872445e-09,60.104,16.3867819966763,23.87531248830845 +Li-H,4.51,sto-6g,004-008,bk,12,256,1,256,1.0,1.570796326794895,1,0.023428667941146827,6.059,16.3867819966763,23.87531248830845 +Li-H,4.51,sto-6g,004-008,bk,12,256,2,512,0.5,0.7853981633974475,1,0.011655496542937143,13.475,16.3867819966763,23.87531248830845 +Li-H,4.51,sto-6g,004-008,bk,12,256,4,1024,0.25,0.39269908169872375,1,0.005813681324419573,22.244,16.3867819966763,23.87531248830845 +Li-H,4.51,sto-6g,004-008,bk,12,256,1,256,1.0,1.570796326794895,2,0.0006808284820030411,12.384,16.3867819966763,23.87531248830845 +Li-H,4.51,sto-6g,004-008,bk,12,256,2,512,0.5,0.7853981633974475,2,0.00016993973903166825,22.541,16.3867819966763,23.87531248830845 +Li-H,4.51,sto-6g,004-008,bk,12,256,4,1024,0.25,0.39269908169872375,2,4.246849504563797e-05,46.147,16.3867819966763,23.87531248830845 +Li-H,4.51,sto-6g,004-008,bk,12,256,1,256,1.0,1.570796326794895,4,7.882349575688794e-07,55.717,16.3867819966763,23.87531248830845 +Li-H,4.51,sto-6g,004-008,bk,12,256,2,512,0.5,0.7853981633974475,4,4.918080559327543e-08,110.4,16.3867819966763,23.87531248830845 +Li-H,4.51,sto-6g,004-008,bk,12,256,4,1024,0.25,0.39269908169872375,4,3.0725739946095108e-09,229.4,16.3867819966763,23.87531248830845 +Li-H,4.51,sto-6g,004-008,bk,12,512,1,512,1.0,1.570796326794895,1,0.02668475928916,11.596,16.3867819966763,23.87531248830845 +Li-H,4.51,sto-6g,004-008,bk,12,512,2,1024,0.5,0.7853981633974475,1,0.013215477702937073,22.871,16.3867819966763,23.87531248830845 +Li-H,4.51,sto-6g,004-008,bk,12,512,4,2048,0.25,0.39269908169872375,1,0.006579995524059631,44.322,16.3867819966763,23.87531248830845 +Li-H,4.51,sto-6g,004-008,bk,12,512,1,512,1.0,1.570796326794895,2,0.00117182488407303,24.38,16.3867819966763,23.87531248830845 +Li-H,4.51,sto-6g,004-008,bk,12,512,2,1024,0.5,0.7853981633974475,2,0.00029261988160149074,44.877,16.3867819966763,23.87531248830845 +Li-H,4.51,sto-6g,004-008,bk,12,512,4,2048,0.25,0.39269908169872375,2,7.313426866103994e-05,92.643,16.3867819966763,23.87531248830845 +Li-H,4.51,sto-6g,004-008,bk,12,512,1,512,1.0,1.570796326794895,4,1.1032935247721206e-06,116.63,16.3867819966763,23.87531248830845 +Li-H,4.51,sto-6g,004-008,bk,12,512,2,1024,0.5,0.7853981633974475,4,6.964147724063725e-08,228.862,16.3867819966763,23.87531248830845 +Li-H,4.51,sto-6g,004-008,bk,12,512,4,2048,0.25,0.39269908169872375,4,4.363235028022087e-09,468.976,16.3867819966763,23.87531248830845 +Li-H,4.95,sto-6g,004-008,bk,12,64,1,64,1.0,1.5707963267949048,1,0.022536383838108635,1.754,15.679681407694796,22.459101286226847 +Li-H,4.95,sto-6g,004-008,bk,12,64,2,128,0.5,0.7853981633974524,1,0.0112724385043819,3.065,15.679681407694796,22.459101286226847 +Li-H,4.95,sto-6g,004-008,bk,12,64,4,256,0.25,0.3926990816987262,1,0.005637359426349644,7.109,15.679681407694796,22.459101286226847 +Li-H,4.95,sto-6g,004-008,bk,12,64,1,64,1.0,1.5707963267949048,2,0.00023546952555950702,3.267,15.679681407694796,22.459101286226847 +Li-H,4.95,sto-6g,004-008,bk,12,64,2,128,0.5,0.7853981633974524,2,5.846875111512301e-05,5.874,15.679681407694796,22.459101286226847 +Li-H,4.95,sto-6g,004-008,bk,12,64,4,256,0.25,0.3926990816987262,2,1.4592720382666451e-05,11.13,15.679681407694796,22.459101286226847 +Li-H,4.95,sto-6g,004-008,bk,12,64,1,64,1.0,1.5707963267949048,4,6.965027240594849e-07,13.534,15.679681407694796,22.459101286226847 +Li-H,4.95,sto-6g,004-008,bk,12,64,2,128,0.5,0.7853981633974524,4,4.2928544524028706e-08,29.04,15.679681407694796,22.459101286226847 +Li-H,4.95,sto-6g,004-008,bk,12,64,4,256,0.25,0.3926990816987262,4,2.673792467134507e-09,59.686,15.679681407694796,22.459101286226847 +Li-H,4.95,sto-6g,004-008,bk,12,256,1,256,1.0,1.5707963267949048,1,0.025536411772734083,5.889,15.679681407694796,22.459101286226847 +Li-H,4.95,sto-6g,004-008,bk,12,256,2,512,0.5,0.7853981633974524,1,0.01278307014559563,11.52,15.679681407694796,22.459101286226847 +Li-H,4.95,sto-6g,004-008,bk,12,256,4,1024,0.25,0.3926990816987262,1,0.0063953084944259634,21.484,15.679681407694796,22.459101286226847 +Li-H,4.95,sto-6g,004-008,bk,12,256,1,256,1.0,1.5707963267949048,2,0.0005177669925545404,11.67,15.679681407694796,22.459101286226847 +Li-H,4.95,sto-6g,004-008,bk,12,256,2,512,0.5,0.7853981633974524,2,0.00012901728127107182,22.17,15.679681407694796,22.459101286226847 +Li-H,4.95,sto-6g,004-008,bk,12,256,4,1024,0.25,0.3926990816987262,2,3.222830924168209e-05,43.629,15.679681407694796,22.459101286226847 +Li-H,4.95,sto-6g,004-008,bk,12,256,1,256,1.0,1.5707963267949048,4,1.0386492394289876e-06,57.694,15.679681407694796,22.459101286226847 +Li-H,4.95,sto-6g,004-008,bk,12,256,2,512,0.5,0.7853981633974524,4,6.453359550683707e-08,118.7,15.679681407694796,22.459101286226847 +Li-H,4.95,sto-6g,004-008,bk,12,256,4,1024,0.25,0.3926990816987262,4,4.027599039837648e-09,236.585,15.679681407694796,22.459101286226847 +Li-H,4.95,sto-6g,004-008,bk,12,512,1,512,1.0,1.5707963267949048,1,0.023505540554778714,12.448,15.679681407694796,22.459101286226847 +Li-H,4.95,sto-6g,004-008,bk,12,512,2,1024,0.5,0.7853981633974524,1,0.011890439274400894,23.764,15.679681407694796,22.459101286226847 +Li-H,4.95,sto-6g,004-008,bk,12,512,4,2048,0.25,0.3926990816987262,1,0.005983341489712991,47.909,15.679681407694796,22.459101286226847 +Li-H,4.95,sto-6g,004-008,bk,12,512,1,512,1.0,1.5707963267949048,2,0.0008331542686130466,22.272,15.679681407694796,22.459101286226847 +Li-H,4.95,sto-6g,004-008,bk,12,512,2,1024,0.5,0.7853981633974524,2,0.00020788245439634352,50.116,15.679681407694796,22.459101286226847 +Li-H,4.95,sto-6g,004-008,bk,12,512,4,2048,0.25,0.3926990816987262,2,5.194571399035562e-05,96.756,15.679681407694796,22.459101286226847 +Li-H,4.95,sto-6g,004-008,bk,12,512,1,512,1.0,1.5707963267949048,4,1.294967974376738e-06,125.192,15.679681407694796,22.459101286226847 +Li-H,4.95,sto-6g,004-008,bk,12,512,2,1024,0.5,0.7853981633974524,4,8.16238390827074e-08,246.92,15.679681407694796,22.459101286226847 +Li-H,4.95,sto-6g,004-008,bk,12,512,4,2048,0.25,0.3926990816987262,4,5.112688969802711e-09,481.646,15.679681407694796,22.459101286226847 diff --git a/baseline/state_errors/sto-6g/bk/state_errors_Li-Li.csv b/baseline/state_errors/sto-6g/bk/state_errors_Li-Li.csv new file mode 100644 index 00000000..97f9d679 --- /dev/null +++ b/baseline/state_errors/sto-6g/bk/state_errors_Li-Li.csv @@ -0,0 +1,1383 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : sto-6g +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +Li-Li,1.6,sto-6g,002-002,bk,4,64,1,64,1.0,0.8074684907145562,1,0.0910981761770737,0.003,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,bk,4,64,2,128,0.5,0.4037342453572781,1,0.04554296164071602,0.007,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,bk,4,64,4,256,0.25,0.20186712267863904,1,0.022770700690021132,0.013,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,bk,4,64,1,64,1.0,0.8074684907145562,2,0.01096930344874217,0.006,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,bk,4,64,2,128,0.5,0.4037342453572781,2,0.0027411862749281593,0.013,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,bk,4,64,4,256,0.25,0.20186712267863904,2,0.0006852243350570379,0.026,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,bk,4,64,1,64,1.0,0.8074684907145562,4,4.284556761660484e-06,0.033,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,bk,4,64,2,128,0.5,0.4037342453572781,4,2.686372009805018e-07,0.066,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,bk,4,64,4,256,0.25,0.20186712267863904,4,1.68031616338507e-08,0.132,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,bk,4,256,1,256,1.0,0.8074684907145562,1,0.09986331095680831,0.013,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,bk,4,256,2,512,0.5,0.4037342453572781,1,0.04948755187157523,0.027,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,bk,4,256,4,1024,0.25,0.20186712267863904,1,0.024687785527758358,0.054,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,bk,4,256,1,256,1.0,0.8074684907145562,2,0.04202003313440636,0.026,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,bk,4,256,2,512,0.5,0.4037342453572781,2,0.010499746000624942,0.052,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,bk,4,256,4,1024,0.25,0.20186712267863904,2,0.0026245720011662792,0.104,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,bk,4,256,1,256,1.0,0.8074684907145562,4,1.7011278835793614e-05,0.128,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,bk,4,256,2,512,0.5,0.4037342453572781,4,1.0666524064166522e-06,0.251,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,bk,4,256,4,1024,0.25,0.20186712267863904,4,6.671971500761934e-08,0.508,15.085768750266906,2.0 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+Li-Li,7.27,sto-6g,004-008,bk,12,256,4,1024,0.25,0.3926990816987258,2,6.27079605255068e-05,39.517,19.251522312741923,15.26720392801834 +Li-Li,7.27,sto-6g,004-008,bk,12,256,1,256,1.0,1.5707963267949032,4,2.7711660620519546e-06,52.845,19.251522312741923,15.26720392801834 +Li-Li,7.27,sto-6g,004-008,bk,12,256,2,512,0.5,0.7853981633974516,4,1.7315910104035164e-07,91.25,19.251522312741923,15.26720392801834 +Li-Li,7.27,sto-6g,004-008,bk,12,256,4,1024,0.25,0.3926990816987258,4,1.082429289253742e-08,211.5,19.251522312741923,15.26720392801834 +Li-Li,7.27,sto-6g,004-008,bk,12,512,1,512,1.0,1.5707963267949032,1,0.005323815519860453,9.091,19.251522312741923,15.26720392801834 +Li-Li,7.27,sto-6g,004-008,bk,12,512,2,1024,0.5,0.7853981633974516,1,0.0027324707241918973,19.117,19.251522312741923,15.26720392801834 +Li-Li,7.27,sto-6g,004-008,bk,12,512,4,2048,0.25,0.3926990816987258,1,0.0013878670539596068,37.106,19.251522312741923,15.26720392801834 +Li-Li,7.27,sto-6g,004-008,bk,12,512,1,512,1.0,1.5707963267949032,2,0.0017910589201131138,18.426,19.251522312741923,15.26720392801834 +Li-Li,7.27,sto-6g,004-008,bk,12,512,2,1024,0.5,0.7853981633974516,2,0.00044672186979830903,37.113,19.251522312741923,15.26720392801834 +Li-Li,7.27,sto-6g,004-008,bk,12,512,4,2048,0.25,0.3926990816987258,2,0.00011161707834542315,73.471,19.251522312741923,15.26720392801834 +Li-Li,7.27,sto-6g,004-008,bk,12,512,1,512,1.0,1.5707963267949032,4,3.4184504902741695e-06,87.242,19.251522312741923,15.26720392801834 +Li-Li,7.27,sto-6g,004-008,bk,12,512,2,1024,0.5,0.7853981633974516,4,2.2140811515946016e-07,180.306,19.251522312741923,15.26720392801834 +Li-Li,7.27,sto-6g,004-008,bk,12,512,4,2048,0.25,0.3926990816987258,4,1.3959378342739786e-08,359.913,19.251522312741923,15.26720392801834 +Li-Li,7.98,sto-6g,004-008,bk,12,64,1,64,1.0,1.5707963267948946,1,0.03077267259209264,1.342,19.16300813663545,15.090924340158256 +Li-Li,7.98,sto-6g,004-008,bk,12,64,2,128,0.5,0.7853981633974473,1,0.0154127046874946,2.463,19.16300813663545,15.090924340158256 +Li-Li,7.98,sto-6g,004-008,bk,12,64,4,256,0.25,0.39269908169872364,1,0.007712843362403623,3.409,19.16300813663545,15.090924340158256 +Li-Li,7.98,sto-6g,004-008,bk,12,64,1,64,1.0,1.5707963267948946,2,0.0004136176929461474,2.183,19.16300813663545,15.090924340158256 +Li-Li,7.98,sto-6g,004-008,bk,12,64,2,128,0.5,0.7853981633974473,2,0.0001024965666803717,4.713,19.16300813663545,15.090924340158256 +Li-Li,7.98,sto-6g,004-008,bk,12,64,4,256,0.25,0.39269908169872364,2,2.5568942524090496e-05,8.361,19.16300813663545,15.090924340158256 +Li-Li,7.98,sto-6g,004-008,bk,12,64,1,64,1.0,1.5707963267948946,4,1.7608007208660654e-06,9.462,19.16300813663545,15.090924340158256 +Li-Li,7.98,sto-6g,004-008,bk,12,64,2,128,0.5,0.7853981633974473,4,1.078636972872895e-07,20.851,19.16300813663545,15.090924340158256 +Li-Li,7.98,sto-6g,004-008,bk,12,64,4,256,0.25,0.39269908169872364,4,6.708679664431593e-09,42.308,19.16300813663545,15.090924340158256 +Li-Li,7.98,sto-6g,004-008,bk,12,256,1,256,1.0,1.5707963267948946,1,0.033158467074575135,4.536,19.16300813663545,15.090924340158256 +Li-Li,7.98,sto-6g,004-008,bk,12,256,2,512,0.5,0.7853981633974473,1,0.01670182782142071,8.728,19.16300813663545,15.090924340158256 +Li-Li,7.98,sto-6g,004-008,bk,12,256,4,1024,0.25,0.39269908169872364,1,0.008381031167002386,16.809,19.16300813663545,15.090924340158256 +Li-Li,7.98,sto-6g,004-008,bk,12,256,1,256,1.0,1.5707963267948946,2,0.00103831830635133,8.632,19.16300813663545,15.090924340158256 +Li-Li,7.98,sto-6g,004-008,bk,12,256,2,512,0.5,0.7853981633974473,2,0.0002587349349150443,18.153,19.16300813663545,15.090924340158256 +Li-Li,7.98,sto-6g,004-008,bk,12,256,4,1024,0.25,0.39269908169872364,2,6.463256680775698e-05,37.269,19.16300813663545,15.090924340158256 +Li-Li,7.98,sto-6g,004-008,bk,12,256,1,256,1.0,1.5707963267948946,4,2.498640626408595e-06,43.661,19.16300813663545,15.090924340158256 +Li-Li,7.98,sto-6g,004-008,bk,12,256,2,512,0.5,0.7853981633974473,4,1.5766029397283534e-07,89.341,19.16300813663545,15.090924340158256 +Li-Li,7.98,sto-6g,004-008,bk,12,256,4,1024,0.25,0.39269908169872364,4,9.879373460849057e-09,175.586,19.16300813663545,15.090924340158256 +Li-Li,7.98,sto-6g,004-008,bk,12,512,1,512,1.0,1.5707963267948946,1,0.005739426344956273,8.71,19.16300813663545,15.090924340158256 +Li-Li,7.98,sto-6g,004-008,bk,12,512,2,1024,0.5,0.7853981633974473,1,0.0028480154937183732,16.342,19.16300813663545,15.090924340158256 +Li-Li,7.98,sto-6g,004-008,bk,12,512,4,2048,0.25,0.39269908169872364,1,0.0014238586331605583,38.02,19.16300813663545,15.090924340158256 +Li-Li,7.98,sto-6g,004-008,bk,12,512,1,512,1.0,1.5707963267948946,2,0.0019901720586147646,17.808,19.16300813663545,15.090924340158256 +Li-Li,7.98,sto-6g,004-008,bk,12,512,2,1024,0.5,0.7853981633974473,2,0.000496350589300798,35.965,19.16300813663545,15.090924340158256 +Li-Li,7.98,sto-6g,004-008,bk,12,512,4,2048,0.25,0.39269908169872364,2,0.00012401522710052737,74.477,19.16300813663545,15.090924340158256 +Li-Li,7.98,sto-6g,004-008,bk,12,512,1,512,1.0,1.5707963267948946,4,3.8769325318482125e-06,91.286,19.16300813663545,15.090924340158256 +Li-Li,7.98,sto-6g,004-008,bk,12,512,2,1024,0.5,0.7853981633974473,4,2.5036057240498105e-07,179.011,19.16300813663545,15.090924340158256 +Li-Li,7.98,sto-6g,004-008,bk,12,512,4,2048,0.25,0.39269908169872364,4,1.5773865216272614e-08,352.2,19.16300813663545,15.090924340158256 diff --git a/baseline/state_errors/sto-6g/bk/state_errors_Li.csv b/baseline/state_errors/sto-6g/bk/state_errors_Li.csv new file mode 100644 index 00000000..63efded5 --- /dev/null +++ b/baseline/state_errors/sto-6g/bk/state_errors_Li.csv @@ -0,0 +1,168 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : sto-6g +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +Li,nan,sto-6g,001-001,bk,2,64,1,64,1.0,0.16941492886731396,1,3.2501293141927617e-15,0.001,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,bk,2,64,2,128,0.5,0.08470746443365698,1,8.995547373193812e-15,0.001,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,bk,2,64,4,256,0.25,0.04235373221682849,1,7.406111315403549e-15,0.003,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,bk,2,64,1,64,1.0,0.16941492886731396,2,4.319894765979208e-15,0.001,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,bk,2,64,2,128,0.5,0.08470746443365698,2,1.0880752066901082e-14,0.002,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,bk,2,64,4,256,0.25,0.04235373221682849,2,1.5281605931599846e-14,0.005,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,bk,2,64,1,64,1.0,0.16941492886731396,4,1.068124563979262e-14,0.006,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,bk,2,64,2,128,0.5,0.08470746443365698,4,8.633659897859981e-14,0.012,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,bk,2,64,4,256,0.25,0.04235373221682849,4,1.898419367412937e-13,0.024,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,bk,2,256,1,256,1.0,0.16941492886731396,1,2.006564955195144e-14,0.003,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,bk,2,256,2,512,0.5,0.08470746443365698,1,5.778708176931671e-14,0.006,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,bk,2,256,4,1024,0.25,0.04235373221682849,1,6.056763304547174e-14,0.011,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,bk,2,256,1,256,1.0,0.16941492886731396,2,3.6628537944487923e-14,0.005,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,bk,2,256,2,512,0.5,0.08470746443365698,2,7.302660733555051e-14,0.01,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,bk,2,256,4,1024,0.25,0.04235373221682849,2,8.493561692562366e-14,0.019,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,bk,2,256,1,256,1.0,0.16941492886731396,4,3.2068742099496314e-14,0.024,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,bk,2,256,2,512,0.5,0.08470746443365698,4,3.18849326319842e-13,0.047,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,bk,2,256,4,1024,0.25,0.04235373221682849,4,7.464585935436934e-13,0.096,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,bk,2,512,1,512,1.0,0.16941492886731396,1,4.013056963832692e-14,0.006,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,bk,2,512,2,1024,0.5,0.08470746443365698,1,1.3359665917894358e-13,0.011,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,bk,2,512,4,2048,0.25,0.04235373221682849,1,1.3983037521756487e-13,0.023,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,bk,2,512,1,512,1.0,0.16941492886731396,2,9.015974833591198e-14,0.01,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,bk,2,512,2,1024,0.5,0.08470746443365698,2,1.6815768113893249e-13,0.019,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,bk,2,512,4,2048,0.25,0.04235373221682849,2,1.971492349242387e-13,0.038,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,bk,2,512,1,512,1.0,0.16941492886731396,4,3.4305936372822594e-14,0.048,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,bk,2,512,2,1024,0.5,0.08470746443365698,4,6.038290050723521e-13,0.096,7.436938100002826,2.0 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+Li,nan,sto-6g,003-007,bk,10,512,1,512,1.0,1.5707963267949006,4,2.1796482738413328e-06,5.709,12.600911486424293,16.85491309809888 +Li,nan,sto-6g,003-007,bk,10,512,2,1024,0.5,0.7853981633974503,4,1.360298229190817e-07,11.424,12.600911486424293,16.85491309809888 +Li,nan,sto-6g,003-007,bk,10,512,4,2048,0.25,0.39269908169872514,4,8.500213024172522e-09,22.214,12.600911486424293,16.85491309809888 diff --git a/baseline/state_errors/sto-6g/bk/state_errors_N.csv b/baseline/state_errors/sto-6g/bk/state_errors_N.csv new file mode 100644 index 00000000..bffa1fc7 --- /dev/null +++ b/baseline/state_errors/sto-6g/bk/state_errors_N.csv @@ -0,0 +1,168 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : sto-6g +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +N,nan,sto-6g,001-001,bk,2,64,1,64,1.0,0.39578566649955094,1,1.397735073462211e-14,0.001,54.145734798375415,2.0 +N,nan,sto-6g,001-001,bk,2,64,2,128,0.5,0.19789283324977547,1,1.021465519080908e-14,0.002,54.145734798375415,2.0 +N,nan,sto-6g,001-001,bk,2,64,4,256,0.25,0.09894641662488773,1,2.015941549611042e-14,0.003,54.145734798375415,2.0 +N,nan,sto-6g,001-001,bk,2,64,1,64,1.0,0.39578566649955094,2,1.3457190012878228e-14,0.001,54.145734798375415,2.0 +N,nan,sto-6g,001-001,bk,2,64,2,128,0.5,0.19789283324977547,2,2.039579716598493e-14,0.003,54.145734798375415,2.0 +N,nan,sto-6g,001-001,bk,2,64,4,256,0.25,0.09894641662488773,2,2.997931103410507e-14,0.005,54.145734798375415,2.0 +N,nan,sto-6g,001-001,bk,2,64,1,64,1.0,0.39578566649955094,4,4.063875045410953e-14,0.006,54.145734798375415,2.0 +N,nan,sto-6g,001-001,bk,2,64,2,128,0.5,0.19789283324977547,4,3.686542320760843e-14,0.013,54.145734798375415,2.0 +N,nan,sto-6g,001-001,bk,2,64,4,256,0.25,0.09894641662488773,4,1.6135039701298817e-14,0.025,54.145734798375415,2.0 +N,nan,sto-6g,001-001,bk,2,256,1,256,1.0,0.39578566649955094,1,7.896656378517847e-14,0.003,54.145734798375415,2.0 +N,nan,sto-6g,001-001,bk,2,256,2,512,0.5,0.19789283324977547,1,1.088305286764363e-13,0.006,54.145734798375415,2.0 +N,nan,sto-6g,001-001,bk,2,256,4,1024,0.25,0.09894641662488773,1,3.810056098534992e-14,0.012,54.145734798375415,2.0 +N,nan,sto-6g,001-001,bk,2,256,1,256,1.0,0.39578566649955094,2,9.553816266882561e-14,0.005,54.145734798375415,2.0 +N,nan,sto-6g,001-001,bk,2,256,2,512,0.5,0.19789283324977547,2,3.866514068893169e-14,0.01,54.145734798375415,2.0 +N,nan,sto-6g,001-001,bk,2,256,4,1024,0.25,0.09894641662488773,2,4.130836312509721e-14,0.02,54.145734798375415,2.0 +N,nan,sto-6g,001-001,bk,2,256,1,256,1.0,0.39578566649955094,4,8.733469500452963e-14,0.025,54.145734798375415,2.0 +N,nan,sto-6g,001-001,bk,2,256,2,512,0.5,0.19789283324977547,4,5.108232534890496e-14,0.052,54.145734798375415,2.0 +N,nan,sto-6g,001-001,bk,2,256,4,1024,0.25,0.09894641662488773,4,8.258059465889016e-14,0.104,54.145734798375415,2.0 +N,nan,sto-6g,001-001,bk,2,512,1,512,1.0,0.39578566649955094,1,3.367261089209639e-13,0.006,54.145734798375415,2.0 +N,nan,sto-6g,001-001,bk,2,512,2,1024,0.5,0.19789283324977547,1,4.050408913200379e-13,0.012,54.145734798375415,2.0 +N,nan,sto-6g,001-001,bk,2,512,4,2048,0.25,0.09894641662488773,1,3.084043096123689e-13,0.024,54.145734798375415,2.0 +N,nan,sto-6g,001-001,bk,2,512,1,512,1.0,0.39578566649955094,2,3.599713429300787e-13,0.01,54.145734798375415,2.0 +N,nan,sto-6g,001-001,bk,2,512,2,1024,0.5,0.19789283324977547,2,3.077253045538021e-13,0.02,54.145734798375415,2.0 +N,nan,sto-6g,001-001,bk,2,512,4,2048,0.25,0.09894641662488773,2,2.830518391414387e-13,0.04,54.145734798375415,2.0 +N,nan,sto-6g,001-001,bk,2,512,1,512,1.0,0.39578566649955094,4,2.4886485526874724e-13,0.05,54.145734798375415,2.0 +N,nan,sto-6g,001-001,bk,2,512,2,1024,0.5,0.19789283324977547,4,2.749667032333561e-13,0.1,54.145734798375415,2.0 +N,nan,sto-6g,001-001,bk,2,512,4,2048,0.25,0.09894641662488773,4,3.151197077979047e-13,0.209,54.145734798375415,2.0 +N,nan,sto-6g,001-003,bk,4,64,1,64,1.0,1.5707963267949048,1,2.9358004244413496e-15,0.004,55.76699633125251,4.563340457134331 +N,nan,sto-6g,001-003,bk,4,64,2,128,0.5,0.7853981633974524,1,8.222399758722933e-15,0.007,55.76699633125251,4.563340457134331 +N,nan,sto-6g,001-003,bk,4,64,4,256,0.25,0.3926990816987262,1,5.275116400463186e-14,0.014,55.76699633125251,4.563340457134331 +N,nan,sto-6g,001-003,bk,4,64,1,64,1.0,1.5707963267949048,2,9.17933600189034e-15,0.007,55.76699633125251,4.563340457134331 +N,nan,sto-6g,001-003,bk,4,64,2,128,0.5,0.7853981633974524,2,4.8774689107643597e-14,0.014,55.76699633125251,4.563340457134331 +N,nan,sto-6g,001-003,bk,4,64,4,256,0.25,0.3926990816987262,2,4.5750349743257873e-14,0.027,55.76699633125251,4.563340457134331 +N,nan,sto-6g,001-003,bk,4,64,1,64,1.0,1.5707963267949048,4,1.3209789059657784e-14,0.033,55.76699633125251,4.563340457134331 +N,nan,sto-6g,001-003,bk,4,64,2,128,0.5,0.7853981633974524,4,2.969161719983784e-14,0.067,55.76699633125251,4.563340457134331 +N,nan,sto-6g,001-003,bk,4,64,4,256,0.25,0.3926990816987262,4,1.3678052424241964e-13,0.138,55.76699633125251,4.563340457134331 +N,nan,sto-6g,001-003,bk,4,256,1,256,1.0,1.5707963267949048,1,1.2150734003087508e-14,0.015,55.76699633125251,4.563340457134331 +N,nan,sto-6g,001-003,bk,4,256,2,512,0.5,0.7853981633974524,1,3.662714195187488e-14,0.03,55.76699633125251,4.563340457134331 +N,nan,sto-6g,001-003,bk,4,256,4,1024,0.25,0.3926990816987262,1,2.136182773628091e-13,0.058,55.76699633125251,4.563340457134331 +N,nan,sto-6g,001-003,bk,4,256,1,256,1.0,1.5707963267949048,2,3.416444282571855e-14,0.028,55.76699633125251,4.563340457134331 +N,nan,sto-6g,001-003,bk,4,256,2,512,0.5,0.7853981633974524,2,1.868150416730599e-13,0.056,55.76699633125251,4.563340457134331 +N,nan,sto-6g,001-003,bk,4,256,4,1024,0.25,0.3926990816987262,2,1.9494646958655705e-13,0.112,55.76699633125251,4.563340457134331 +N,nan,sto-6g,001-003,bk,4,256,1,256,1.0,1.5707963267949048,4,9.61439840135286e-14,0.138,55.76699633125251,4.563340457134331 +N,nan,sto-6g,001-003,bk,4,256,2,512,0.5,0.7853981633974524,4,1.2336995874174387e-13,0.278,55.76699633125251,4.563340457134331 +N,nan,sto-6g,001-003,bk,4,256,4,1024,0.25,0.3926990816987262,4,5.67736751588267e-13,0.545,55.76699633125251,4.563340457134331 +N,nan,sto-6g,001-003,bk,4,512,1,512,1.0,1.5707963267949048,1,3.1550855780182444e-14,0.028,55.76699633125251,4.563340457134331 +N,nan,sto-6g,001-003,bk,4,512,2,1024,0.5,0.7853981633974524,1,8.216445745780229e-14,0.056,55.76699633125251,4.563340457134331 +N,nan,sto-6g,001-003,bk,4,512,4,2048,0.25,0.3926990816987262,1,4.3431642361354565e-13,0.112,55.76699633125251,4.563340457134331 +N,nan,sto-6g,001-003,bk,4,512,1,512,1.0,1.5707963267949048,2,7.394227109156264e-14,0.054,55.76699633125251,4.563340457134331 +N,nan,sto-6g,001-003,bk,4,512,2,1024,0.5,0.7853981633974524,2,3.768716447790648e-13,0.105,55.76699633125251,4.563340457134331 +N,nan,sto-6g,001-003,bk,4,512,4,2048,0.25,0.3926990816987262,2,3.949480898277011e-13,0.215,55.76699633125251,4.563340457134331 +N,nan,sto-6g,001-003,bk,4,512,1,512,1.0,1.5707963267949048,4,1.8768723317278317e-13,0.27,55.76699633125251,4.563340457134331 +N,nan,sto-6g,001-003,bk,4,512,2,1024,0.5,0.7853981633974524,4,2.6012677097857505e-13,0.536,55.76699633125251,4.563340457134331 +N,nan,sto-6g,001-003,bk,4,512,4,2048,0.25,0.3926990816987262,4,1.1043518790421198e-12,1.105,55.76699633125251,4.563340457134331 +N,nan,sto-6g,003-003,bk,6,64,1,64,1.0,1.570796326794905,1,6.465348274015172e-14,0.009,56.475501637267854,5.721039901277578 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+N,nan,sto-6g,007-003,bk,10,512,4,2048,0.25,0.3926990816987233,4,9.192839863720788e-09,23.918,72.07837705920753,74.01171529514514 diff --git a/baseline/state_errors/sto-6g/bk/state_errors_O.csv b/baseline/state_errors/sto-6g/bk/state_errors_O.csv new file mode 100644 index 00000000..ae424e32 --- /dev/null +++ b/baseline/state_errors/sto-6g/bk/state_errors_O.csv @@ -0,0 +1,141 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : bk (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : sto-6g +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +O,nan,sto-6g,002-002,bk,4,64,1,64,1.0,1.570796326794932,1,7.622140442382445e-15,0.003,75.49599311106773,2.8864775604281476 +O,nan,sto-6g,002-002,bk,4,64,2,128,0.5,0.785398163397466,1,2.971172142582517e-14,0.006,75.49599311106773,2.8864775604281476 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b/baseline/state_errors/sto-6g/jw/state_errors_B-B.csv @@ -0,0 +1,1383 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : sto-6g +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +B-B,1.02,sto-6g,002-002,jw,4,64,1,64,1.0,1.3334255698194295,1,0.03945291236016262,0.004,49.163103836115,2.0 +B-B,1.02,sto-6g,002-002,jw,4,64,2,128,0.5,0.6667127849097148,1,0.01965221349341668,0.007,49.163103836115,2.0 +B-B,1.02,sto-6g,002-002,jw,4,64,4,256,0.25,0.3333563924548574,1,0.009816826102221838,0.014,49.163103836115,2.0 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expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : sto-6g +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +B-H,0.7,sto-6g,002-002,jw,4,64,1,64,1.0,1.5416712260896372,1,0.03408981563624219,0.003,25.353978817316985,2.0 +B-H,0.7,sto-6g,002-002,jw,4,64,2,128,0.5,0.7708356130448186,1,0.014380096470220621,0.006,25.353978817316985,2.0 +B-H,0.7,sto-6g,002-002,jw,4,64,4,256,0.25,0.3854178065224093,1,0.0068188567915944175,0.013,25.353978817316985,2.0 +B-H,0.7,sto-6g,002-002,jw,4,64,1,64,1.0,1.5416712260896372,2,0.006609661030393442,0.006,25.353978817316985,2.0 +B-H,0.7,sto-6g,002-002,jw,4,64,2,128,0.5,0.7708356130448186,2,0.0016495800855119143,0.012,25.353978817316985,2.0 +B-H,0.7,sto-6g,002-002,jw,4,64,4,256,0.25,0.3854178065224093,2,0.00041221821014728976,0.024,25.353978817316985,2.0 +B-H,0.7,sto-6g,002-002,jw,4,64,1,64,1.0,1.5416712260896372,4,1.5861967020710176e-06,0.03,25.353978817316985,2.0 +B-H,0.7,sto-6g,002-002,jw,4,64,2,128,0.5,0.7708356130448186,4,9.892453770645701e-08,0.06,25.353978817316985,2.0 +B-H,0.7,sto-6g,002-002,jw,4,64,4,256,0.25,0.3854178065224093,4,6.179467167953114e-09,0.12,25.353978817316985,2.0 +B-H,0.7,sto-6g,002-002,jw,4,256,1,256,1.0,1.5416712260896372,1,0.08778315626012528,0.012,25.353978817316985,2.0 +B-H,0.7,sto-6g,002-002,jw,4,256,2,512,0.5,0.7708356130448186,1,0.02506639678853758,0.025,25.353978817316985,2.0 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+B-H,3.51,sto-6g,006-006,jw,12,512,1,512,1.0,1.5707963267949245,4,1.2517150391694189e-05,355.462,35.43626443994774,38.40594940734628 +B-H,3.51,sto-6g,006-006,jw,12,512,2,1024,0.5,0.7853981633974623,4,8.302589149563997e-07,628.045,35.43626443994774,38.40594940734628 +B-H,3.51,sto-6g,006-006,jw,12,512,4,2048,0.25,0.39269908169873113,4,5.266546412293994e-08,1353.296,35.43626443994774,38.40594940734628 diff --git a/baseline/state_errors/sto-6g/jw/state_errors_B.csv b/baseline/state_errors/sto-6g/jw/state_errors_B.csv new file mode 100644 index 00000000..cead7128 --- /dev/null +++ b/baseline/state_errors/sto-6g/jw/state_errors_B.csv @@ -0,0 +1,168 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : sto-6g +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +B,nan,sto-6g,001-001,jw,2,64,1,64,1.0,0.37164972282687403,1,5.074338674593921e-15,0.001,24.484116895907313,2.0 +B,nan,sto-6g,001-001,jw,2,64,2,128,0.5,0.18582486141343701,1,1.3835089558108834e-14,0.002,24.484116895907313,2.0 +B,nan,sto-6g,001-001,jw,2,64,4,256,0.25,0.09291243070671851,1,1.9828595652310073e-14,0.003,24.484116895907313,2.0 +B,nan,sto-6g,001-001,jw,2,64,1,64,1.0,0.37164972282687403,2,1.4885685496664094e-14,0.001,24.484116895907313,2.0 +B,nan,sto-6g,001-001,jw,2,64,2,128,0.5,0.18582486141343701,2,1.69111421863192e-14,0.003,24.484116895907313,2.0 +B,nan,sto-6g,001-001,jw,2,64,4,256,0.25,0.09291243070671851,2,1.3346709450655608e-14,0.005,24.484116895907313,2.0 +B,nan,sto-6g,001-001,jw,2,64,1,64,1.0,0.37164972282687403,4,4.525027168000529e-14,0.006,24.484116895907313,2.0 +B,nan,sto-6g,001-001,jw,2,64,2,128,0.5,0.18582486141343701,4,4.4267837332919145e-14,0.012,24.484116895907313,2.0 +B,nan,sto-6g,001-001,jw,2,64,4,256,0.25,0.09291243070671851,4,1.0527818253729124e-14,0.024,24.484116895907313,2.0 +B,nan,sto-6g,001-001,jw,2,256,1,256,1.0,0.37164972282687403,1,6.413765235640767e-14,0.003,24.484116895907313,2.0 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+B,nan,sto-6g,005-005,jw,10,512,1,512,1.0,1.5707963267948908,4,1.1974173368446436e-05,6.019,33.41253267417527,34.91225635978546 +B,nan,sto-6g,005-005,jw,10,512,2,1024,0.5,0.7853981633974454,4,8.061173009840656e-07,11.808,33.41253267417527,34.91225635978546 +B,nan,sto-6g,005-005,jw,10,512,4,2048,0.25,0.3926990816987227,4,5.1306751744538494e-08,23.647,33.41253267417527,34.91225635978546 diff --git a/baseline/state_errors/sto-6g/jw/state_errors_Be-Be.csv b/baseline/state_errors/sto-6g/jw/state_errors_Be-Be.csv new file mode 100644 index 00000000..c40d0a24 --- /dev/null +++ b/baseline/state_errors/sto-6g/jw/state_errors_Be-Be.csv @@ -0,0 +1,1383 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : sto-6g +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +Be-Be,1.22,sto-6g,002-002,jw,4,64,1,64,1.0,0.9558547706166985,1,0.04019089051356205,0.004,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,jw,4,64,2,128,0.5,0.4779273853083493,1,0.02006215512964978,0.007,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,jw,4,64,4,256,0.25,0.23896369265417464,1,0.010026914389424194,0.015,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,jw,4,64,1,64,1.0,0.9558547706166985,2,0.002716160919722529,0.008,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,jw,4,64,2,128,0.5,0.4779273853083493,2,0.0006786383127997013,0.015,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,jw,4,64,4,256,0.25,0.23896369265417464,2,0.00016963445460438386,0.029,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,jw,4,64,1,64,1.0,0.9558547706166985,4,9.867261700317363e-07,0.036,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,jw,4,64,2,128,0.5,0.4779273853083493,4,6.178648738193313e-08,0.071,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,jw,4,64,4,256,0.25,0.23896369265417464,4,3.86347734854608e-09,0.138,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,jw,4,256,1,256,1.0,0.9558547706166985,1,0.0335008468769863,0.014,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,jw,4,256,2,512,0.5,0.4779273853083493,1,0.016184198721329902,0.029,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,jw,4,256,4,1024,0.25,0.23896369265417464,1,0.008019835575298472,0.058,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,jw,4,256,1,256,1.0,0.9558547706166985,2,0.008920472080826688,0.028,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,jw,4,256,2,512,0.5,0.4779273853083493,2,0.0022285675705802383,0.057,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,jw,4,256,4,1024,0.25,0.23896369265417464,2,0.0005570447123293773,0.114,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,jw,4,256,1,256,1.0,0.9558547706166985,4,3.5533766220759003e-06,0.144,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,jw,4,256,2,512,0.5,0.4779273853083493,4,2.226632220155646e-07,0.286,29.168720251682892,2.0 +Be-Be,1.22,sto-6g,002-002,jw,4,256,4,1024,0.25,0.23896369265417464,4,1.3925490724679724e-08,0.577,29.168720251682892,2.0 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+Be-Be,6.12,sto-6g,004-008,jw,12,256,1,256,1.0,1.570796326794871,4,1.5580127657575524e-07,34.274,35.920898832476155,16.808055373964798 +Be-Be,6.12,sto-6g,004-008,jw,12,256,2,512,0.5,0.7853981633974355,4,9.984993953597405e-09,72.427,35.920898832476155,16.808055373964798 +Be-Be,6.12,sto-6g,004-008,jw,12,256,4,1024,0.25,0.39269908169871776,4,6.280577810056904e-10,142.134,35.920898832476155,16.808055373964798 +Be-Be,6.12,sto-6g,004-008,jw,12,512,1,512,1.0,1.570796326794871,1,0.03379409362578827,6.891,35.920898832476155,16.808055373964798 +Be-Be,6.12,sto-6g,004-008,jw,12,512,2,1024,0.5,0.7853981633974355,1,0.017049917096943843,15.246,35.920898832476155,16.808055373964798 +Be-Be,6.12,sto-6g,004-008,jw,12,512,4,2048,0.25,0.39269908169871776,1,0.00858202589708888,27.316,35.920898832476155,16.808055373964798 +Be-Be,6.12,sto-6g,004-008,jw,12,512,1,512,1.0,1.570796326794871,2,0.005938646196245358,16.053,35.920898832476155,16.808055373964798 +Be-Be,6.12,sto-6g,004-008,jw,12,512,2,1024,0.5,0.7853981633974355,2,0.0014849199805003603,32.308,35.920898832476155,16.808055373964798 +Be-Be,6.12,sto-6g,004-008,jw,12,512,4,2048,0.25,0.39269908169871776,2,0.0003712461248433783,66.327,35.920898832476155,16.808055373964798 +Be-Be,6.12,sto-6g,004-008,jw,12,512,1,512,1.0,1.570796326794871,4,2.856581680802576e-07,80.308,35.920898832476155,16.808055373964798 +Be-Be,6.12,sto-6g,004-008,jw,12,512,2,1024,0.5,0.7853981633974355,4,1.8386229389410877e-08,168.762,35.920898832476155,16.808055373964798 +Be-Be,6.12,sto-6g,004-008,jw,12,512,4,2048,0.25,0.39269908169871776,4,1.1576518501858927e-09,328.712,35.920898832476155,16.808055373964798 diff --git a/baseline/state_errors/sto-6g/jw/state_errors_Be-H.csv b/baseline/state_errors/sto-6g/jw/state_errors_Be-H.csv new file mode 100644 index 00000000..ca860b24 --- /dev/null +++ b/baseline/state_errors/sto-6g/jw/state_errors_Be-H.csv @@ -0,0 +1,1653 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : sto-6g +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +Be-H,0.8,sto-6g,001-001,jw,2,64,1,64,1.0,0.25727277046082925,1,1.0684454666645791e-14,0.001,14.935565899723832,2.0 +Be-H,0.8,sto-6g,001-001,jw,2,64,2,128,0.5,0.12863638523041462,1,9.4872114128953e-15,0.001,14.935565899723832,2.0 +Be-H,0.8,sto-6g,001-001,jw,2,64,4,256,0.25,0.06431819261520731,1,3.1600816830396846e-14,0.003,14.935565899723832,2.0 +Be-H,0.8,sto-6g,001-001,jw,2,64,1,64,1.0,0.25727277046082925,2,9.69687024193008e-15,0.001,14.935565899723832,2.0 +Be-H,0.8,sto-6g,001-001,jw,2,64,2,128,0.5,0.12863638523041462,2,2.8411136492644345e-14,0.002,14.935565899723832,2.0 +Be-H,0.8,sto-6g,001-001,jw,2,64,4,256,0.25,0.06431819261520731,2,6.807815255550947e-14,0.004,14.935565899723832,2.0 +Be-H,0.8,sto-6g,001-001,jw,2,64,1,64,1.0,0.25727277046082925,4,2.6344179410407533e-14,0.006,14.935565899723832,2.0 +Be-H,0.8,sto-6g,001-001,jw,2,64,2,128,0.5,0.12863638523041462,4,4.9117998479120575e-14,0.011,14.935565899723832,2.0 +Be-H,0.8,sto-6g,001-001,jw,2,64,4,256,0.25,0.06431819261520731,4,2.410772606238533e-13,0.022,14.935565899723832,2.0 +Be-H,0.8,sto-6g,001-001,jw,2,256,1,256,1.0,0.25727277046082925,1,1.1117324569563419e-13,0.003,14.935565899723832,2.0 +Be-H,0.8,sto-6g,001-001,jw,2,256,2,512,0.5,0.12863638523041462,1,1.224896036771942e-13,0.005,14.935565899723832,2.0 +Be-H,0.8,sto-6g,001-001,jw,2,256,4,1024,0.25,0.06431819261520731,1,5.513730150544231e-14,0.011,14.935565899723832,2.0 +Be-H,0.8,sto-6g,001-001,jw,2,256,1,256,1.0,0.25727277046082925,2,1.4604514431336217e-13,0.004,14.935565899723832,2.0 +Be-H,0.8,sto-6g,001-001,jw,2,256,2,512,0.5,0.12863638523041462,2,5.76753114256208e-14,0.009,14.935565899723832,2.0 +Be-H,0.8,sto-6g,001-001,jw,2,256,4,1024,0.25,0.06431819261520731,2,1.67027473329108e-13,0.018,14.935565899723832,2.0 +Be-H,0.8,sto-6g,001-001,jw,2,256,1,256,1.0,0.25727277046082925,4,2.443514115841344e-13,0.023,14.935565899723832,2.0 +Be-H,0.8,sto-6g,001-001,jw,2,256,2,512,0.5,0.12863638523041462,4,3.0446234469847156e-13,0.044,14.935565899723832,2.0 +Be-H,0.8,sto-6g,001-001,jw,2,256,4,1024,0.25,0.06431819261520731,4,8.46136941840148e-13,0.089,14.935565899723832,2.0 +Be-H,0.8,sto-6g,001-001,jw,2,512,1,512,1.0,0.25727277046082925,1,1.4236890748013475e-13,0.005,14.935565899723832,2.0 +Be-H,0.8,sto-6g,001-001,jw,2,512,2,1024,0.5,0.12863638523041462,1,1.5283783562573295e-13,0.011,14.935565899723832,2.0 +Be-H,0.8,sto-6g,001-001,jw,2,512,4,2048,0.25,0.06431819261520731,1,1.8632757620385403e-13,0.021,14.935565899723832,2.0 +Be-H,0.8,sto-6g,001-001,jw,2,512,1,512,1.0,0.25727277046082925,2,1.8899910118789832e-13,0.009,14.935565899723832,2.0 +Be-H,0.8,sto-6g,001-001,jw,2,512,2,1024,0.5,0.12863638523041462,2,1.6966188555035472e-13,0.018,14.935565899723832,2.0 +Be-H,0.8,sto-6g,001-001,jw,2,512,4,2048,0.25,0.06431819261520731,2,4.678248633369884e-13,0.036,14.935565899723832,2.0 +Be-H,0.8,sto-6g,001-001,jw,2,512,1,512,1.0,0.25727277046082925,4,3.692627816310554e-13,0.045,14.935565899723832,2.0 +Be-H,0.8,sto-6g,001-001,jw,2,512,2,1024,0.5,0.12863638523041462,4,4.812868833164841e-13,0.09,14.935565899723832,2.0 +Be-H,0.8,sto-6g,001-001,jw,2,512,4,2048,0.25,0.06431819261520731,4,1.8209188132588954e-12,0.178,14.935565899723832,2.0 +Be-H,1.16,sto-6g,001-001,jw,2,64,1,64,1.0,0.24716760435950907,1,2.074929311991161e-14,0.001,15.121685458580997,2.0 +Be-H,1.16,sto-6g,001-001,jw,2,64,2,128,0.5,0.12358380217975454,1,2.553609495945531e-14,0.001,15.121685458580997,2.0 +Be-H,1.16,sto-6g,001-001,jw,2,64,4,256,0.25,0.06179190108987727,1,4.585799016419591e-14,0.003,15.121685458580997,2.0 +Be-H,1.16,sto-6g,001-001,jw,2,64,1,64,1.0,0.24716760435950907,2,2.4043250355214864e-14,0.001,15.121685458580997,2.0 +Be-H,1.16,sto-6g,001-001,jw,2,64,2,128,0.5,0.12358380217975454,2,3.628578447023634e-14,0.002,15.121685458580997,2.0 +Be-H,1.16,sto-6g,001-001,jw,2,64,4,256,0.25,0.06179190108987727,2,7.348242384799454e-14,0.005,15.121685458580997,2.0 +Be-H,1.16,sto-6g,001-001,jw,2,64,1,64,1.0,0.24716760435950907,4,2.5741197796890274e-14,0.006,15.121685458580997,2.0 +Be-H,1.16,sto-6g,001-001,jw,2,64,2,128,0.5,0.12358380217975454,4,1.1216265410159101e-13,0.011,15.121685458580997,2.0 +Be-H,1.16,sto-6g,001-001,jw,2,64,4,256,0.25,0.06179190108987727,4,1.6817186408347014e-13,0.022,15.121685458580997,2.0 +Be-H,1.16,sto-6g,001-001,jw,2,256,1,256,1.0,0.24716760435950907,1,1.6864521627469128e-14,0.003,15.121685458580997,2.0 +Be-H,1.16,sto-6g,001-001,jw,2,256,2,512,0.5,0.12358380217975454,1,4.416556639640148e-14,0.005,15.121685458580997,2.0 +Be-H,1.16,sto-6g,001-001,jw,2,256,4,1024,0.25,0.06179190108987727,1,1.3888858976630402e-13,0.011,15.121685458580997,2.0 +Be-H,1.16,sto-6g,001-001,jw,2,256,1,256,1.0,0.24716760435950907,2,3.910070101178249e-14,0.004,15.121685458580997,2.0 +Be-H,1.16,sto-6g,001-001,jw,2,256,2,512,0.5,0.12358380217975454,2,9.978206253544407e-14,0.009,15.121685458580997,2.0 +Be-H,1.16,sto-6g,001-001,jw,2,256,4,1024,0.25,0.06179190108987727,2,2.501644689821623e-13,0.018,15.121685458580997,2.0 +Be-H,1.16,sto-6g,001-001,jw,2,256,1,256,1.0,0.24716760435950907,4,5.779444013118509e-14,0.022,15.121685458580997,2.0 +Be-H,1.16,sto-6g,001-001,jw,2,256,2,512,0.5,0.12358380217975454,4,4.23255681533716e-13,0.044,15.121685458580997,2.0 +Be-H,1.16,sto-6g,001-001,jw,2,256,4,1024,0.25,0.06179190108987727,4,7.038392048083349e-13,0.089,15.121685458580997,2.0 +Be-H,1.16,sto-6g,001-001,jw,2,512,1,512,1.0,0.24716760435950907,1,3.175176709934977e-13,0.005,15.121685458580997,2.0 +Be-H,1.16,sto-6g,001-001,jw,2,512,2,1024,0.5,0.12358380217975454,1,2.6964782695899136e-13,0.011,15.121685458580997,2.0 +Be-H,1.16,sto-6g,001-001,jw,2,512,4,2048,0.25,0.06179190108987727,1,1.5793026913228734e-13,0.021,15.121685458580997,2.0 +Be-H,1.16,sto-6g,001-001,jw,2,512,1,512,1.0,0.24716760435950907,2,2.7720677129719596e-13,0.009,15.121685458580997,2.0 +Be-H,1.16,sto-6g,001-001,jw,2,512,2,1024,0.5,0.12358380217975454,2,1.9164005969689628e-13,0.018,15.121685458580997,2.0 +Be-H,1.16,sto-6g,001-001,jw,2,512,4,2048,0.25,0.06179190108987727,2,2.393683066270429e-13,0.036,15.121685458580997,2.0 +Be-H,1.16,sto-6g,001-001,jw,2,512,1,512,1.0,0.24716760435950907,4,2.4105465431548923e-13,0.045,15.121685458580997,2.0 +Be-H,1.16,sto-6g,001-001,jw,2,512,2,1024,0.5,0.12358380217975454,4,5.466680452174909e-13,0.089,15.121685458580997,2.0 +Be-H,1.16,sto-6g,001-001,jw,2,512,4,2048,0.25,0.06179190108987727,4,1.7303943327477185e-12,0.178,15.121685458580997,2.0 +Be-H,1.52,sto-6g,001-001,jw,2,64,1,64,1.0,0.2516534786534518,1,1.6802923803887755e-14,0.001,15.119792877287711,2.0 +Be-H,1.52,sto-6g,001-001,jw,2,64,2,128,0.5,0.1258267393267259,1,1.3633611069437947e-14,0.001,15.119792877287711,2.0 +Be-H,1.52,sto-6g,001-001,jw,2,64,4,256,0.25,0.06291336966336294,1,2.2799613125790414e-14,0.003,15.119792877287711,2.0 +Be-H,1.52,sto-6g,001-001,jw,2,64,1,64,1.0,0.2516534786534518,2,1.4869115462589987e-14,0.001,15.119792877287711,2.0 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+Be-H,4.02,sto-6g,005-007,jw,12,64,1,64,1.0,1.5707963267948948,1,0.017074452671113755,1.182,22.63801152595514,26.516262529300157 +Be-H,4.02,sto-6g,005-007,jw,12,64,2,128,0.5,0.7853981633974474,1,0.00857582532854638,2.14,22.63801152595514,26.516262529300157 +Be-H,4.02,sto-6g,005-007,jw,12,64,4,256,0.25,0.3926990816987237,1,0.004298067235597055,4.537,22.63801152595514,26.516262529300157 +Be-H,4.02,sto-6g,005-007,jw,12,64,1,64,1.0,1.5707963267948948,2,0.0005238804882804098,2.381,22.63801152595514,26.516262529300157 +Be-H,4.02,sto-6g,005-007,jw,12,64,2,128,0.5,0.7853981633974474,2,0.00012929238654320132,4.687,22.63801152595514,26.516262529300157 +Be-H,4.02,sto-6g,005-007,jw,12,64,4,256,0.25,0.3926990816987237,2,3.222140881312063e-05,9.19,22.63801152595514,26.516262529300157 +Be-H,4.02,sto-6g,005-007,jw,12,64,1,64,1.0,1.5707963267948948,4,3.2571155943253857e-06,11.251,22.63801152595514,26.516262529300157 +Be-H,4.02,sto-6g,005-007,jw,12,64,2,128,0.5,0.7853981633974474,4,1.9961421342583772e-07,21.229,22.63801152595514,26.516262529300157 +Be-H,4.02,sto-6g,005-007,jw,12,64,4,256,0.25,0.3926990816987237,4,1.2418787326638402e-08,42.901,22.63801152595514,26.516262529300157 +Be-H,4.02,sto-6g,005-007,jw,12,256,1,256,1.0,1.5707963267948948,1,0.014724271607369109,4.792,22.63801152595514,26.516262529300157 +Be-H,4.02,sto-6g,005-007,jw,12,256,2,512,0.5,0.7853981633974474,1,0.007522424951079193,7.66,22.63801152595514,26.516262529300157 +Be-H,4.02,sto-6g,005-007,jw,12,256,4,1024,0.25,0.3926990816987237,1,0.0038018217283479006,15.77,22.63801152595514,26.516262529300157 +Be-H,4.02,sto-6g,005-007,jw,12,256,1,256,1.0,1.5707963267948948,2,0.0009552661250710967,8.347,22.63801152595514,26.516262529300157 +Be-H,4.02,sto-6g,005-007,jw,12,256,2,512,0.5,0.7853981633974474,2,0.00023649088774666197,17.995,22.63801152595514,26.516262529300157 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b/baseline/state_errors/sto-6g/jw/state_errors_Be.csv @@ -0,0 +1,141 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : sto-6g +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +Be,nan,sto-6g,002-002,jw,4,64,1,64,1.0,1.3090798663688794,1,0.04604102303300969,0.003,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,jw,4,64,2,128,0.5,0.6545399331844397,1,0.011452339113144255,0.006,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,jw,4,64,4,256,0.25,0.32726996659221985,1,0.002860806274312194,0.012,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,jw,4,64,1,64,1.0,1.3090798663688794,2,0.01158030957225048,0.006,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,jw,4,64,2,128,0.5,0.6545399331844397,2,0.002891020439530601,0.012,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,jw,4,64,4,256,0.25,0.32726996659221985,2,0.0007225012527854376,0.024,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,jw,4,64,1,64,1.0,1.3090798663688794,4,2.6514855114470792e-06,0.03,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,jw,4,64,2,128,0.5,0.6545399331844397,4,1.6731096712479492e-07,0.06,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,jw,4,64,4,256,0.25,0.32726996659221985,4,1.0482039797947876e-08,0.119,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,jw,4,256,1,256,1.0,1.3090798663688794,1,0.1839193466241542,0.013,15.018087472300778,2.0 +Be,nan,sto-6g,002-002,jw,4,256,2,512,0.5,0.6545399331844397,1,0.0458053769294097,0.025,15.018087472300778,2.0 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expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : sto-6g +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +C,nan,sto-6g,002-002,jw,4,64,1,64,1.0,1.5683885065372207,1,1.744925293197391e-14,0.003,38.21608162622748,2.0 +C,nan,sto-6g,002-002,jw,4,64,2,128,0.5,0.7841942532686104,1,1.4214134048400113e-14,0.007,38.21608162622748,2.0 +C,nan,sto-6g,002-002,jw,4,64,4,256,0.25,0.3920971266343052,1,2.2014301161425444e-14,0.014,38.21608162622748,2.0 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+C,nan,sto-6g,006-004,jw,10,512,4,2048,0.25,0.3926990816987226,2,4.954887150622154e-05,4.865,51.0070843261077,52.71036701829841 +C,nan,sto-6g,006-004,jw,10,512,1,512,1.0,1.5707963267948903,4,4.999988271900708e-06,6.104,51.0070843261077,52.71036701829841 +C,nan,sto-6g,006-004,jw,10,512,2,1024,0.5,0.7853981633974452,4,3.2848039629071134e-07,12.169,51.0070843261077,52.71036701829841 +C,nan,sto-6g,006-004,jw,10,512,4,2048,0.25,0.3926990816987226,4,2.0792467789469265e-08,24.38,51.0070843261077,52.71036701829841 diff --git a/baseline/state_errors/sto-6g/jw/state_errors_F.csv b/baseline/state_errors/sto-6g/jw/state_errors_F.csv new file mode 100644 index 00000000..a6c73b15 --- /dev/null +++ b/baseline/state_errors/sto-6g/jw/state_errors_F.csv @@ -0,0 +1,168 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : sto-6g +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +F,nan,sto-6g,001-001,jw,2,64,1,64,1.0,0.6104163502882614,1,8.142194023153073e-16,0.001,99.05233499463276,2.0 +F,nan,sto-6g,001-001,jw,2,64,2,128,0.5,0.3052081751441307,1,1.5298700120724732e-14,0.001,99.05233499463276,2.0 +F,nan,sto-6g,001-001,jw,2,64,4,256,0.25,0.15260408757206534,1,4.067079873612506e-14,0.003,99.05233499463276,2.0 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+F,nan,sto-6g,009-001,jw,10,512,1,512,1.0,1.5707963267948932,4,4.359116078306518e-08,5.355,125.90541716971194,128.57023647378466 +F,nan,sto-6g,009-001,jw,10,512,2,1024,0.5,0.7853981633974466,4,2.601380656504229e-09,10.798,125.90541716971194,128.57023647378466 +F,nan,sto-6g,009-001,jw,10,512,4,2048,0.25,0.3926990816987233,4,1.611212146697726e-10,21.561,125.90541716971194,128.57023647378466 diff --git a/baseline/state_errors/sto-6g/jw/state_errors_H-H.csv b/baseline/state_errors/sto-6g/jw/state_errors_H-H.csv new file mode 100644 index 00000000..fb2f2a21 --- /dev/null +++ b/baseline/state_errors/sto-6g/jw/state_errors_H-H.csv @@ -0,0 +1,303 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : sto-6g +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +H-H,0.38,sto-6g,002-002,jw,4,64,1,64,1.0,1.570796326794897,1,0.09980071011806967,0.003,3.43747897807936,5.238063030718973 +H-H,0.38,sto-6g,002-002,jw,4,64,2,128,0.5,0.7853981633974485,1,0.027464102956237562,0.006,3.43747897807936,5.238063030718973 +H-H,0.38,sto-6g,002-002,jw,4,64,4,256,0.25,0.39269908169872425,1,0.009506717853515284,0.013,3.43747897807936,5.238063030718973 +H-H,0.38,sto-6g,002-002,jw,4,64,1,64,1.0,1.570796326794897,2,0.03175720237801307,0.006,3.43747897807936,5.238063030718973 +H-H,0.38,sto-6g,002-002,jw,4,64,2,128,0.5,0.7853981633974485,2,0.007683463156204528,0.012,3.43747897807936,5.238063030718973 +H-H,0.38,sto-6g,002-002,jw,4,64,4,256,0.25,0.39269908169872425,2,0.0019059104387310233,0.025,3.43747897807936,5.238063030718973 +H-H,0.38,sto-6g,002-002,jw,4,64,1,64,1.0,1.570796326794897,4,0.00028703311247874514,0.031,3.43747897807936,5.238063030718973 +H-H,0.38,sto-6g,002-002,jw,4,64,2,128,0.5,0.7853981633974485,4,1.8697455419722822e-05,0.063,3.43747897807936,5.238063030718973 +H-H,0.38,sto-6g,002-002,jw,4,64,4,256,0.25,0.39269908169872425,4,1.181705481500848e-06,0.123,3.43747897807936,5.238063030718973 +H-H,0.38,sto-6g,002-002,jw,4,256,1,256,1.0,1.570796326794897,1,0.37118472862507573,0.012,3.43747897807936,5.238063030718973 +H-H,0.38,sto-6g,002-002,jw,4,256,2,512,0.5,0.7853981633974485,1,0.09054268727910057,0.025,3.43747897807936,5.238063030718973 +H-H,0.38,sto-6g,002-002,jw,4,256,4,1024,0.25,0.39269908169872425,1,0.023273848023968112,0.049,3.43747897807936,5.238063030718973 +H-H,0.38,sto-6g,002-002,jw,4,256,1,256,1.0,1.570796326794897,2,0.12121067501835145,0.024,3.43747897807936,5.238063030718973 +H-H,0.38,sto-6g,002-002,jw,4,256,2,512,0.5,0.7853981633974485,2,0.02941789283287586,0.049,3.43747897807936,5.238063030718973 +H-H,0.38,sto-6g,002-002,jw,4,256,4,1024,0.25,0.39269908169872425,2,0.0073018918710142525,0.098,3.43747897807936,5.238063030718973 +H-H,0.38,sto-6g,002-002,jw,4,256,1,256,1.0,1.570796326794897,4,0.0009360479114494415,0.119,3.43747897807936,5.238063030718973 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+H-H,1.92,sto-6g,002-002,jw,4,512,2,1024,0.5,0.7853981633974483,4,0.00022293511183546643,0.494,1.6087556651025383,2.1394301717026645 +H-H,1.92,sto-6g,002-002,jw,4,512,4,2048,0.25,0.39269908169872414,4,1.4007562042845965e-05,0.986,1.6087556651025383,2.1394301717026645 diff --git a/baseline/state_errors/sto-6g/jw/state_errors_H.csv b/baseline/state_errors/sto-6g/jw/state_errors_H.csv new file mode 100644 index 00000000..273a0144 --- /dev/null +++ b/baseline/state_errors/sto-6g/jw/state_errors_H.csv @@ -0,0 +1,60 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : sto-6g +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +H,nan,sto-6g,001-001,jw,2,64,1,64,1.0,0.43556520845691515,1,1.680072297996111e-14,0.001,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,jw,2,64,2,128,0.5,0.21778260422845758,1,1.719089923821385e-14,0.001,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,jw,2,64,4,256,0.25,0.10889130211422879,1,1.9389211565826716e-14,0.002,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,jw,2,64,1,64,1.0,0.43556520845691515,2,1.426020863185402e-14,0.001,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,jw,2,64,2,128,0.5,0.21778260422845758,2,1.998062180714235e-14,0.002,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,jw,2,64,4,256,0.25,0.10889130211422879,2,5.668120760912748e-14,0.004,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,jw,2,64,1,64,1.0,0.43556520845691515,4,3.755771433604981e-14,0.005,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,jw,2,64,2,128,0.5,0.21778260422845758,4,6.987352464431301e-15,0.01,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,jw,2,64,4,256,0.25,0.10889130211422879,4,1.2359754471413708e-13,0.021,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,jw,2,256,1,256,1.0,0.43556520845691515,1,6.897907767905921e-14,0.002,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,jw,2,256,2,512,0.5,0.21778260422845758,1,1.1285617735592019e-13,0.005,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,jw,2,256,4,1024,0.25,0.10889130211422879,1,1.3361703608789407e-13,0.01,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,jw,2,256,1,256,1.0,0.43556520845691515,2,8.271548984767034e-14,0.004,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,jw,2,256,2,512,0.5,0.21778260422845758,2,1.4245939555527722e-13,0.008,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,jw,2,256,4,1024,0.25,0.10889130211422879,2,1.4769371631776245e-13,0.017,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,jw,2,256,1,256,1.0,0.43556520845691515,4,6.870773754112766e-14,0.021,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,jw,2,256,2,512,0.5,0.21778260422845758,4,9.184490663479703e-14,0.042,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,jw,2,256,4,1024,0.25,0.10889130211422879,4,5.851467814948831e-13,0.084,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,jw,2,512,1,512,1.0,0.43556520845691515,1,2.6302420650436387e-13,0.005,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,jw,2,512,2,1024,0.5,0.21778260422845758,1,3.6459713986578274e-13,0.01,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,jw,2,512,4,2048,0.25,0.10889130211422879,1,4.055887230577637e-13,0.02,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,jw,2,512,1,512,1.0,0.43556520845691515,2,3.023709885324869e-13,0.008,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,jw,2,512,2,1024,0.5,0.21778260422845758,2,4.2248577361027047e-13,0.017,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,jw,2,512,4,2048,0.25,0.10889130211422879,2,1.618202236127752e-13,0.033,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,jw,2,512,1,512,1.0,0.43556520845691515,4,4.2518063195290835e-14,0.042,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,jw,2,512,2,1024,0.5,0.21778260422845758,4,3.3151804676434144e-13,0.083,0.5545788477181589,2.0 +H,nan,sto-6g,001-001,jw,2,512,4,2048,0.25,0.10889130211422879,4,1.3055705658344597e-12,0.167,0.5545788477181589,2.0 diff --git a/baseline/state_errors/sto-6g/jw/state_errors_He-H.csv b/baseline/state_errors/sto-6g/jw/state_errors_He-H.csv new file mode 100644 index 00000000..959d49db --- /dev/null +++ b/baseline/state_errors/sto-6g/jw/state_errors_He-H.csv @@ -0,0 +1,573 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : sto-6g +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +He-H,0.47,sto-6g,001-001,jw,2,64,1,64,1.0,1.135217844792228,1,5.661048867003676e-15,0.001,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,jw,2,64,2,128,0.5,0.567608922396114,1,1.2189849406669265e-14,0.001,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,jw,2,64,4,256,0.25,0.283804461198057,1,3.032397938990595e-14,0.002,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,jw,2,64,1,64,1.0,1.135217844792228,2,1.531795994852401e-14,0.001,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,jw,2,64,2,128,0.5,0.567608922396114,2,2.1894206070058935e-14,0.002,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,jw,2,64,4,256,0.25,0.283804461198057,2,1.9772024778244102e-14,0.004,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,jw,2,64,1,64,1.0,1.135217844792228,4,4.8131593424203965e-14,0.005,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,jw,2,64,2,128,0.5,0.567608922396114,4,3.3350377119951153e-14,0.01,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,jw,2,64,4,256,0.25,0.283804461198057,4,4.069493684776313e-14,0.021,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,jw,2,256,1,256,1.0,1.135217844792228,1,2.182040195769473e-14,0.003,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,jw,2,256,2,512,0.5,0.567608922396114,1,4.486623336525619e-14,0.005,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,jw,2,256,4,1024,0.25,0.283804461198057,1,1.2892481305705982e-13,0.01,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,jw,2,256,1,256,1.0,1.135217844792228,2,6.296680070583797e-14,0.004,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,jw,2,256,2,512,0.5,0.567608922396114,2,8.154406729561789e-14,0.008,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,jw,2,256,4,1024,0.25,0.283804461198057,2,8.049164782830848e-14,0.017,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,jw,2,256,1,256,1.0,1.135217844792228,4,1.9198463237339852e-13,0.021,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,jw,2,256,2,512,0.5,0.567608922396114,4,1.34537089982731e-13,0.041,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,jw,2,256,4,1024,0.25,0.283804461198057,4,1.8177342402600573e-13,0.083,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,jw,2,512,1,512,1.0,1.135217844792228,1,4.609043785917335e-14,0.005,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,jw,2,512,2,1024,0.5,0.567608922396114,1,1.0021280397168684e-13,0.01,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,jw,2,512,4,2048,0.25,0.283804461198057,1,2.6497193121304494e-13,0.02,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,jw,2,512,1,512,1.0,1.135217844792228,2,1.2914413727207065e-13,0.008,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,jw,2,512,2,1024,0.5,0.567608922396114,2,1.7340027471036042e-13,0.017,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,jw,2,512,4,2048,0.25,0.283804461198057,2,1.53977487299273e-13,0.033,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,jw,2,512,1,512,1.0,1.135217844792228,4,3.8693317585645456e-13,0.042,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,jw,2,512,2,1024,0.5,0.567608922396114,4,2.7048140961138355e-13,0.083,2.983712022929813,2.0 +He-H,0.47,sto-6g,001-001,jw,2,512,4,2048,0.25,0.283804461198057,4,3.6086750400820375e-13,0.166,2.983712022929813,2.0 +He-H,0.68,sto-6g,001-001,jw,2,64,1,64,1.0,0.7322257414402978,1,3.0058147905533703e-15,0.001,3.2218434147768455,2.0 +He-H,0.68,sto-6g,001-001,jw,2,64,2,128,0.5,0.3661128707201489,1,2.248030287623391e-15,0.001,3.2218434147768455,2.0 +He-H,0.68,sto-6g,001-001,jw,2,64,4,256,0.25,0.18305643536007446,1,9.699054745056637e-15,0.002,3.2218434147768455,2.0 +He-H,0.68,sto-6g,001-001,jw,2,64,1,64,1.0,0.7322257414402978,2,4.820209419629775e-15,0.001,3.2218434147768455,2.0 +He-H,0.68,sto-6g,001-001,jw,2,64,2,128,0.5,0.3661128707201489,2,2.1610099755140093e-14,0.002,3.2218434147768455,2.0 +He-H,0.68,sto-6g,001-001,jw,2,64,4,256,0.25,0.18305643536007446,2,5.861525473135839e-14,0.004,3.2218434147768455,2.0 +He-H,0.68,sto-6g,001-001,jw,2,64,1,64,1.0,0.7322257414402978,4,4.471222511805908e-14,0.005,3.2218434147768455,2.0 +He-H,0.68,sto-6g,001-001,jw,2,64,2,128,0.5,0.3661128707201489,4,7.85937535883535e-14,0.01,3.2218434147768455,2.0 +He-H,0.68,sto-6g,001-001,jw,2,64,4,256,0.25,0.18305643536007446,4,1.9406892186885086e-13,0.021,3.2218434147768455,2.0 +He-H,0.68,sto-6g,001-001,jw,2,256,1,256,1.0,0.7322257414402978,1,1.037702245591572e-14,0.002,3.2218434147768455,2.0 +He-H,0.68,sto-6g,001-001,jw,2,256,2,512,0.5,0.3661128707201489,1,1.1608601523211492e-14,0.005,3.2218434147768455,2.0 +He-H,0.68,sto-6g,001-001,jw,2,256,4,1024,0.25,0.18305643536007446,1,4.3074936481513194e-14,0.01,3.2218434147768455,2.0 +He-H,0.68,sto-6g,001-001,jw,2,256,1,256,1.0,0.7322257414402978,2,1.5473279103748117e-14,0.004,3.2218434147768455,2.0 +He-H,0.68,sto-6g,001-001,jw,2,256,2,512,0.5,0.3661128707201489,2,9.604892235660608e-14,0.008,3.2218434147768455,2.0 +He-H,0.68,sto-6g,001-001,jw,2,256,4,1024,0.25,0.18305643536007446,2,2.359373672070007e-13,0.017,3.2218434147768455,2.0 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+He-H,2.13,sto-6g,003-001,jw,4,64,4,256,0.25,0.39269908169872436,2,4.832328767662798e-10,0.043,4.488469370797635,5.053637059495681 +He-H,2.13,sto-6g,003-001,jw,4,64,1,64,1.0,1.5707963267948974,4,1.459821366676877e-11,0.054,4.488469370797635,5.053637059495681 +He-H,2.13,sto-6g,003-001,jw,4,64,2,128,0.5,0.7853981633974487,4,9.25611585690212e-13,0.108,4.488469370797635,5.053637059495681 +He-H,2.13,sto-6g,003-001,jw,4,64,4,256,0.25,0.39269908169872436,4,1.0558685507472965e-12,0.215,4.488469370797635,5.053637059495681 +He-H,2.13,sto-6g,003-001,jw,4,256,1,256,1.0,1.5707963267948974,1,2.9498039072304744e-07,0.022,4.488469370797635,5.053637059495681 +He-H,2.13,sto-6g,003-001,jw,4,256,2,512,0.5,0.7853981633974487,1,1.4694455889382102e-07,0.043,4.488469370797635,5.053637059495681 +He-H,2.13,sto-6g,003-001,jw,4,256,4,1024,0.25,0.39269908169872436,1,7.340467058033919e-08,0.087,4.488469370797635,5.053637059495681 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+He-H,2.13,sto-6g,003-001,jw,4,512,4,2048,0.25,0.39269908169872436,4,8.47372892450167e-12,1.714,4.488469370797635,5.053637059495681 +He-H,2.34,sto-6g,003-001,jw,4,64,1,64,1.0,1.570796326794898,1,1.9009814456994555e-07,0.005,4.425749189368142,4.925014167098876 +He-H,2.34,sto-6g,003-001,jw,4,64,2,128,0.5,0.785398163397449,1,9.46633005140241e-08,0.011,4.425749189368142,4.925014167098876 +He-H,2.34,sto-6g,003-001,jw,4,64,4,256,0.25,0.3926990816987245,1,4.7283890550714696e-08,0.023,4.425749189368142,4.925014167098876 +He-H,2.34,sto-6g,003-001,jw,4,64,1,64,1.0,1.570796326794898,2,1.9724764675458642e-08,0.011,4.425749189368142,4.925014167098876 +He-H,2.34,sto-6g,003-001,jw,4,64,2,128,0.5,0.785398163397449,2,4.907230133686802e-09,0.022,4.425749189368142,4.925014167098876 +He-H,2.34,sto-6g,003-001,jw,4,64,4,256,0.25,0.3926990816987245,2,1.2253229173931333e-09,0.043,4.425749189368142,4.925014167098876 +He-H,2.34,sto-6g,003-001,jw,4,64,1,64,1.0,1.570796326794898,4,4.062320903297964e-11,0.054,4.425749189368142,4.925014167098876 +He-H,2.34,sto-6g,003-001,jw,4,64,2,128,0.5,0.785398163397449,4,2.5694531503687302e-12,0.108,4.425749189368142,4.925014167098876 +He-H,2.34,sto-6g,003-001,jw,4,64,4,256,0.25,0.3926990816987245,4,1.4772696156936817e-12,0.215,4.425749189368142,4.925014167098876 +He-H,2.34,sto-6g,003-001,jw,4,256,1,256,1.0,1.570796326794898,1,1.9138778637595e-07,0.022,4.425749189368142,4.925014167098876 +He-H,2.34,sto-6g,003-001,jw,4,256,2,512,0.5,0.785398163397449,1,9.530550428184266e-08,0.044,4.425749189368142,4.925014167098876 +He-H,2.34,sto-6g,003-001,jw,4,256,4,1024,0.25,0.3926990816987245,1,4.760466844416621e-08,0.088,4.425749189368142,4.925014167098876 +He-H,2.34,sto-6g,003-001,jw,4,256,1,256,1.0,1.570796326794898,2,1.9858579144139935e-08,0.043,4.425749189368142,4.925014167098876 +He-H,2.34,sto-6g,003-001,jw,4,256,2,512,0.5,0.785398163397449,2,4.940521195653518e-09,0.086,4.425749189368142,4.925014167098876 +He-H,2.34,sto-6g,003-001,jw,4,256,4,1024,0.25,0.3926990816987245,2,1.233635684504744e-09,0.174,4.425749189368142,4.925014167098876 +He-H,2.34,sto-6g,003-001,jw,4,256,1,256,1.0,1.570796326794898,4,4.089975748347798e-11,0.216,4.425749189368142,4.925014167098876 +He-H,2.34,sto-6g,003-001,jw,4,256,2,512,0.5,0.785398163397449,4,3.324188240521689e-12,0.432,4.425749189368142,4.925014167098876 +He-H,2.34,sto-6g,003-001,jw,4,256,4,1024,0.25,0.3926990816987245,4,5.866118146239519e-12,0.862,4.425749189368142,4.925014167098876 +He-H,2.34,sto-6g,003-001,jw,4,512,1,512,1.0,1.570796326794898,1,1.8606613655834012e-07,0.044,4.425749189368142,4.925014167098876 +He-H,2.34,sto-6g,003-001,jw,4,512,2,1024,0.5,0.785398163397449,1,9.265547881054792e-08,0.09,4.425749189368142,4.925014167098876 +He-H,2.34,sto-6g,003-001,jw,4,512,4,2048,0.25,0.3926990816987245,1,4.628099267626289e-08,0.171,4.425749189368142,4.925014167098876 +He-H,2.34,sto-6g,003-001,jw,4,512,1,512,1.0,1.570796326794898,2,1.9306399739939232e-08,0.085,4.425749189368142,4.925014167098876 +He-H,2.34,sto-6g,003-001,jw,4,512,2,1024,0.5,0.785398163397449,2,4.8031471233318325e-09,0.169,4.425749189368142,4.925014167098876 +He-H,2.34,sto-6g,003-001,jw,4,512,4,2048,0.25,0.3926990816987245,2,1.199333951012649e-09,0.336,4.425749189368142,4.925014167098876 +He-H,2.34,sto-6g,003-001,jw,4,512,1,512,1.0,1.570796326794898,4,3.9765659163171784e-11,0.425,4.425749189368142,4.925014167098876 +He-H,2.34,sto-6g,003-001,jw,4,512,2,1024,0.5,0.785398163397449,4,4.94783813896569e-12,0.842,4.425749189368142,4.925014167098876 +He-H,2.34,sto-6g,003-001,jw,4,512,4,2048,0.25,0.3926990816987245,4,1.1705467853778825e-11,1.715,4.425749189368142,4.925014167098876 diff --git a/baseline/state_errors/sto-6g/jw/state_errors_Li-H.csv b/baseline/state_errors/sto-6g/jw/state_errors_Li-H.csv new file mode 100644 index 00000000..4036416f --- /dev/null +++ b/baseline/state_errors/sto-6g/jw/state_errors_Li-H.csv @@ -0,0 +1,1383 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : sto-6g +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +Li-H,0.99,sto-6g,002-002,jw,4,64,1,64,1.0,1.395216476238889,1,0.007110760733119362,0.006,8.371150054814759,2.0 +Li-H,0.99,sto-6g,002-002,jw,4,64,2,128,0.5,0.6976082381194445,1,0.0034129501433810133,0.012,8.371150054814759,2.0 +Li-H,0.99,sto-6g,002-002,jw,4,64,4,256,0.25,0.34880411905972225,1,0.001692403326490639,0.023,8.371150054814759,2.0 +Li-H,0.99,sto-6g,002-002,jw,4,64,1,64,1.0,1.395216476238889,2,0.002614136534659532,0.011,8.371150054814759,2.0 +Li-H,0.99,sto-6g,002-002,jw,4,64,2,128,0.5,0.6976082381194445,2,0.0006528888499034061,0.023,8.371150054814759,2.0 +Li-H,0.99,sto-6g,002-002,jw,4,64,4,256,0.25,0.34880411905972225,2,0.00016318279637994219,0.046,8.371150054814759,2.0 +Li-H,0.99,sto-6g,002-002,jw,4,64,1,64,1.0,1.395216476238889,4,1.8457217567816014e-05,0.057,8.371150054814759,2.0 +Li-H,0.99,sto-6g,002-002,jw,4,64,2,128,0.5,0.6976082381194445,4,1.198917754655245e-06,0.115,8.371150054814759,2.0 +Li-H,0.99,sto-6g,002-002,jw,4,64,4,256,0.25,0.34880411905972225,4,7.56628691155845e-08,0.229,8.371150054814759,2.0 +Li-H,0.99,sto-6g,002-002,jw,4,256,1,256,1.0,1.395216476238889,1,0.018699102589651545,0.023,8.371150054814759,2.0 +Li-H,0.99,sto-6g,002-002,jw,4,256,2,512,0.5,0.6976082381194445,1,0.008489702674295883,0.046,8.371150054814759,2.0 +Li-H,0.99,sto-6g,002-002,jw,4,256,4,1024,0.25,0.34880411905972225,1,0.004179404824173944,0.092,8.371150054814759,2.0 +Li-H,0.99,sto-6g,002-002,jw,4,256,1,256,1.0,1.395216476238889,2,0.008447838384630936,0.046,8.371150054814759,2.0 +Li-H,0.99,sto-6g,002-002,jw,4,256,2,512,0.5,0.6976082381194445,2,0.002091223503437335,0.092,8.371150054814759,2.0 +Li-H,0.99,sto-6g,002-002,jw,4,256,4,1024,0.25,0.34880411905972225,2,0.000521514066983154,0.184,8.371150054814759,2.0 +Li-H,0.99,sto-6g,002-002,jw,4,256,1,256,1.0,1.395216476238889,4,6.25746030169318e-05,0.226,8.371150054814759,2.0 +Li-H,0.99,sto-6g,002-002,jw,4,256,2,512,0.5,0.6976082381194445,4,4.116226237591615e-06,0.455,8.371150054814759,2.0 +Li-H,0.99,sto-6g,002-002,jw,4,256,4,1024,0.25,0.34880411905972225,4,2.605320960472654e-07,0.91,8.371150054814759,2.0 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+Li-H,4.95,sto-6g,004-008,jw,12,512,2,1024,0.5,0.785398163397453,2,0.00016821546316400142,33.752,15.6796814076948,22.459101286226847 +Li-H,4.95,sto-6g,004-008,jw,12,512,4,2048,0.25,0.3926990816987265,2,4.2013814633103486e-05,67.366,15.6796814076948,22.459101286226847 +Li-H,4.95,sto-6g,004-008,jw,12,512,1,512,1.0,1.570796326794906,4,1.6043345875369977e-06,84.976,15.6796814076948,22.459101286226847 +Li-H,4.95,sto-6g,004-008,jw,12,512,2,1024,0.5,0.785398163397453,4,1.0138598449588783e-07,166.429,15.6796814076948,22.459101286226847 +Li-H,4.95,sto-6g,004-008,jw,12,512,4,2048,0.25,0.3926990816987265,4,6.354469790647565e-09,324.253,15.6796814076948,22.459101286226847 diff --git a/baseline/state_errors/sto-6g/jw/state_errors_Li-Li.csv b/baseline/state_errors/sto-6g/jw/state_errors_Li-Li.csv new file mode 100644 index 00000000..655a20e6 --- /dev/null +++ b/baseline/state_errors/sto-6g/jw/state_errors_Li-Li.csv @@ -0,0 +1,1383 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : sto-6g +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : 10 per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +Li-Li,1.6,sto-6g,002-002,jw,4,64,1,64,1.0,0.8074684907145564,1,0.07215656270709445,0.004,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,jw,4,64,2,128,0.5,0.4037342453572782,1,0.03583613571760616,0.007,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,jw,4,64,4,256,0.25,0.2018671226786391,1,0.01788761431821761,0.015,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,jw,4,64,1,64,1.0,0.8074684907145564,2,0.008723760229803873,0.007,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,jw,4,64,2,128,0.5,0.4037342453572782,2,0.0021797127145592255,0.014,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,jw,4,64,4,256,0.25,0.2018671226786391,2,0.0005448510008532084,0.029,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,jw,4,64,1,64,1.0,0.8074684907145564,4,2.246701656209509e-06,0.036,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,jw,4,64,2,128,0.5,0.4037342453572782,4,1.407713750843266e-07,0.074,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,jw,4,64,4,256,0.25,0.2018671226786391,4,8.803727650221616e-09,0.142,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,jw,4,256,1,256,1.0,0.8074684907145564,1,0.08778572804052895,0.015,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,jw,4,256,2,512,0.5,0.4037342453572782,1,0.040089321296273184,0.029,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,jw,4,256,4,1024,0.25,0.2018671226786391,1,0.019539487017985774,0.057,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,jw,4,256,1,256,1.0,0.8074684907145564,2,0.03384140891264618,0.027,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,jw,4,256,2,512,0.5,0.4037342453572782,2,0.008455218236377484,0.054,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,jw,4,256,4,1024,0.25,0.2018671226786391,2,0.002113465309894465,0.112,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,jw,4,256,1,256,1.0,0.8074684907145564,4,8.83156713956723e-06,0.14,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,jw,4,256,2,512,0.5,0.4037342453572782,4,5.534258579210695e-07,0.276,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,jw,4,256,4,1024,0.25,0.2018671226786391,4,3.461185295933036e-08,0.553,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,jw,4,512,1,512,1.0,0.8074684907145564,1,0.09096966617688008,0.029,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,jw,4,512,2,1024,0.5,0.4037342453572782,1,0.026790137690234476,0.058,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,jw,4,512,4,2048,0.25,0.2018671226786391,1,0.009747045606237792,0.116,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,jw,4,512,1,512,1.0,0.8074684907145564,2,0.06751320458127123,0.057,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,jw,4,512,2,1024,0.5,0.4037342453572782,2,0.016869850132792383,0.112,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,jw,4,512,4,2048,0.25,0.2018671226786391,2,0.004216792686706676,0.227,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,jw,4,512,1,512,1.0,0.8074684907145564,4,1.7639428339679147e-05,0.281,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,jw,4,512,2,1024,0.5,0.4037342453572782,4,1.1053767298747017e-06,0.556,15.085768750266906,2.0 +Li-Li,1.6,sto-6g,002-002,jw,4,512,4,2048,0.25,0.2018671226786391,4,6.913161308370577e-08,1.123,15.085768750266906,2.0 +Li-Li,2.31,sto-6g,002-002,jw,4,64,1,64,1.0,0.7421797875983762,1,0.046342140063311804,0.004,15.0956728804154,2.0 +Li-Li,2.31,sto-6g,002-002,jw,4,64,2,128,0.5,0.3710898937991881,1,0.02301542919231591,0.007,15.0956728804154,2.0 +Li-Li,2.31,sto-6g,002-002,jw,4,64,4,256,0.25,0.18554494689959405,1,0.011488261350833286,0.014,15.0956728804154,2.0 +Li-Li,2.31,sto-6g,002-002,jw,4,64,1,64,1.0,0.7421797875983762,2,0.0058033420089117155,0.007,15.0956728804154,2.0 +Li-Li,2.31,sto-6g,002-002,jw,4,64,2,128,0.5,0.3710898937991881,2,0.0014475739660602057,0.014,15.0956728804154,2.0 +Li-Li,2.31,sto-6g,002-002,jw,4,64,4,256,0.25,0.18554494689959405,2,0.0003616900172314363,0.028,15.0956728804154,2.0 +Li-Li,2.31,sto-6g,002-002,jw,4,64,1,64,1.0,0.7421797875983762,4,4.816356035537286e-06,0.034,15.0956728804154,2.0 +Li-Li,2.31,sto-6g,002-002,jw,4,64,2,128,0.5,0.3710898937991881,4,3.021984331817034e-07,0.069,15.0956728804154,2.0 +Li-Li,2.31,sto-6g,002-002,jw,4,64,4,256,0.25,0.18554494689959405,4,1.890580831456524e-08,0.14,15.0956728804154,2.0 +Li-Li,2.31,sto-6g,002-002,jw,4,256,1,256,1.0,0.7421797875983762,1,0.05040973870551629,0.015,15.0956728804154,2.0 +Li-Li,2.31,sto-6g,002-002,jw,4,256,2,512,0.5,0.3710898937991881,1,0.023651843871059793,0.029,15.0956728804154,2.0 +Li-Li,2.31,sto-6g,002-002,jw,4,256,4,1024,0.25,0.18554494689959405,1,0.011624548897162827,0.058,15.0956728804154,2.0 +Li-Li,2.31,sto-6g,002-002,jw,4,256,1,256,1.0,0.7421797875983762,2,0.021138097871658282,0.028,15.0956728804154,2.0 +Li-Li,2.31,sto-6g,002-002,jw,4,256,2,512,0.5,0.3710898937991881,2,0.005273384400932733,0.055,15.0956728804154,2.0 +Li-Li,2.31,sto-6g,002-002,jw,4,256,4,1024,0.25,0.18554494689959405,2,0.001317646969285795,0.109,15.0956728804154,2.0 +Li-Li,2.31,sto-6g,002-002,jw,4,256,1,256,1.0,0.7421797875983762,4,1.81100007217073e-05,0.138,15.0956728804154,2.0 +Li-Li,2.31,sto-6g,002-002,jw,4,256,2,512,0.5,0.3710898937991881,4,1.1372987196103148e-06,0.278,15.0956728804154,2.0 +Li-Li,2.31,sto-6g,002-002,jw,4,256,4,1024,0.25,0.18554494689959405,4,7.116595217867489e-08,0.537,15.0956728804154,2.0 +Li-Li,2.31,sto-6g,002-002,jw,4,512,1,512,1.0,0.7421797875983762,1,0.058921510945788826,0.029,15.0956728804154,2.0 +Li-Li,2.31,sto-6g,002-002,jw,4,512,2,1024,0.5,0.3710898937991881,1,0.024418018755383797,0.058,15.0956728804154,2.0 +Li-Li,2.31,sto-6g,002-002,jw,4,512,4,2048,0.25,0.18554494689959405,1,0.011495467645459943,0.111,15.0956728804154,2.0 +Li-Li,2.31,sto-6g,002-002,jw,4,512,1,512,1.0,0.7421797875983762,2,0.04204396614640578,0.052,15.0956728804154,2.0 +Li-Li,2.31,sto-6g,002-002,jw,4,512,2,1024,0.5,0.3710898937991881,2,0.010490340909067471,0.105,15.0956728804154,2.0 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+Li-Li,7.98,sto-6g,004-008,jw,12,64,2,128,0.5,0.7853981633974482,1,0.011382599071460149,2.252,19.163008136635426,15.090924340158239 +Li-Li,7.98,sto-6g,004-008,jw,12,64,4,256,0.25,0.3926990816987241,1,0.005697070412423993,4.189,19.163008136635426,15.090924340158239 +Li-Li,7.98,sto-6g,004-008,jw,12,64,1,64,1.0,1.5707963267948963,2,0.0003703938142468665,1.605,19.163008136635426,15.090924340158239 +Li-Li,7.98,sto-6g,004-008,jw,12,64,2,128,0.5,0.7853981633974482,2,9.156814343683922e-05,4.037,19.163008136635426,15.090924340158239 +Li-Li,7.98,sto-6g,004-008,jw,12,64,4,256,0.25,0.3926990816987241,2,2.2829295673887332e-05,8.888,19.163008136635426,15.090924340158239 +Li-Li,7.98,sto-6g,004-008,jw,12,64,1,64,1.0,1.5707963267948963,4,1.7977377981802605e-06,8.44,19.163008136635426,15.090924340158239 +Li-Li,7.98,sto-6g,004-008,jw,12,64,2,128,0.5,0.7853981633974482,4,1.1020359259444181e-07,19.759,19.163008136635426,15.090924340158239 +Li-Li,7.98,sto-6g,004-008,jw,12,64,4,256,0.25,0.3926990816987241,4,6.855481813390228e-09,37.597,19.163008136635426,15.090924340158239 +Li-Li,7.98,sto-6g,004-008,jw,12,256,1,256,1.0,1.5707963267948963,1,0.02411860371183106,4.448,19.163008136635426,15.090924340158239 +Li-Li,7.98,sto-6g,004-008,jw,12,256,2,512,0.5,0.7853981633974482,1,0.012171893169375773,8.793,19.163008136635426,15.090924340158239 +Li-Li,7.98,sto-6g,004-008,jw,12,256,4,1024,0.25,0.3926990816987241,1,0.006113826515631054,15.478,19.163008136635426,15.090924340158239 +Li-Li,7.98,sto-6g,004-008,jw,12,256,1,256,1.0,1.5707963267948963,2,0.0007637951911263596,8.377,19.163008136635426,15.090924340158239 +Li-Li,7.98,sto-6g,004-008,jw,12,256,2,512,0.5,0.7853981633974482,2,0.00018981620678505906,15.097,19.163008136635426,15.090924340158239 +Li-Li,7.98,sto-6g,004-008,jw,12,256,4,1024,0.25,0.3926990816987241,2,4.73853450955102e-05,32.022,19.163008136635426,15.090924340158239 +Li-Li,7.98,sto-6g,004-008,jw,12,256,1,256,1.0,1.5707963267948963,4,2.5560595629047464e-06,39.533,19.163008136635426,15.090924340158239 +Li-Li,7.98,sto-6g,004-008,jw,12,256,2,512,0.5,0.7853981633974482,4,1.6177934447351242e-07,75.737,19.163008136635426,15.090924340158239 +Li-Li,7.98,sto-6g,004-008,jw,12,256,4,1024,0.25,0.3926990816987241,4,1.014526912984753e-08,148.196,19.163008136635426,15.090924340158239 +Li-Li,7.98,sto-6g,004-008,jw,12,512,1,512,1.0,1.5707963267948963,1,0.00384806126929466,8.145,19.163008136635426,15.090924340158239 +Li-Li,7.98,sto-6g,004-008,jw,12,512,2,1024,0.5,0.7853981633974482,1,0.0018523356492991154,13.974,19.163008136635426,15.090924340158239 +Li-Li,7.98,sto-6g,004-008,jw,12,512,4,2048,0.25,0.3926990816987241,1,0.0009176489138862709,31.146,19.163008136635426,15.090924340158239 +Li-Li,7.98,sto-6g,004-008,jw,12,512,1,512,1.0,1.5707963267948963,2,0.0014320483290276185,14.276,19.163008136635426,15.090924340158239 +Li-Li,7.98,sto-6g,004-008,jw,12,512,2,1024,0.5,0.7853981633974482,2,0.00035635784783301193,29.99,19.163008136635426,15.090924340158239 +Li-Li,7.98,sto-6g,004-008,jw,12,512,4,2048,0.25,0.3926990816987241,2,8.898891873294292e-05,60.617,19.163008136635426,15.090924340158239 +Li-Li,7.98,sto-6g,004-008,jw,12,512,1,512,1.0,1.5707963267948963,4,4.080230772899284e-06,71.596,19.163008136635426,15.090924340158239 +Li-Li,7.98,sto-6g,004-008,jw,12,512,2,1024,0.5,0.7853981633974482,4,2.638577625788021e-07,151.995,19.163008136635426,15.090924340158239 +Li-Li,7.98,sto-6g,004-008,jw,12,512,4,2048,0.25,0.3926990816987241,4,1.6630050758068475e-08,306.993,19.163008136635426,15.090924340158239 diff --git a/baseline/state_errors/sto-6g/jw/state_errors_Li.csv b/baseline/state_errors/sto-6g/jw/state_errors_Li.csv new file mode 100644 index 00000000..60cc10b5 --- /dev/null +++ b/baseline/state_errors/sto-6g/jw/state_errors_Li.csv @@ -0,0 +1,168 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : sto-6g +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +Li,nan,sto-6g,001-001,jw,2,64,1,64,1.0,0.16941492886731396,1,3.227294399221455e-15,0.001,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,jw,2,64,2,128,0.5,0.08470746443365698,1,8.773572135525474e-15,0.001,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,jw,2,64,4,256,0.25,0.04235373221682849,1,7.4517388679806e-15,0.003,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,jw,2,64,1,64,1.0,0.16941492886731396,2,4.1213057840373734e-15,0.001,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,jw,2,64,2,128,0.5,0.08470746443365698,2,1.1102230246251565e-14,0.002,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,jw,2,64,4,256,0.25,0.04235373221682849,2,1.465578497896679e-14,0.004,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,jw,2,64,1,64,1.0,0.16941492886731396,4,1.1424513204471568e-14,0.006,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,jw,2,64,2,128,0.5,0.08470746443365698,4,8.679111243950821e-14,0.011,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,jw,2,64,4,256,0.25,0.04235373221682849,4,1.8884028816897666e-13,0.022,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,jw,2,256,1,256,1.0,0.16941492886731396,1,2.1124892408574658e-14,0.003,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,jw,2,256,2,512,0.5,0.08470746443365698,1,5.892756445591493e-14,0.005,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,jw,2,256,4,1024,0.25,0.04235373221682849,1,5.808589491394524e-14,0.01,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,jw,2,256,1,256,1.0,0.16941492886731396,2,3.615426619877038e-14,0.004,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,jw,2,256,2,512,0.5,0.08470746443365698,2,7.392420238730949e-14,0.009,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,jw,2,256,4,1024,0.25,0.04235373221682849,2,8.472982168644358e-14,0.017,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,jw,2,256,1,256,1.0,0.16941492886731396,4,3.454203409104305e-14,0.022,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,jw,2,256,2,512,0.5,0.08470746443365698,4,3.2186026096185245e-13,0.044,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,jw,2,256,4,1024,0.25,0.04235373221682849,4,7.407657621793884e-13,0.088,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,jw,2,512,1,512,1.0,0.16941492886731396,1,3.991880953257609e-14,0.005,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,jw,2,512,2,1024,0.5,0.08470746443365698,1,1.32950366090497e-13,0.01,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,jw,2,512,4,2048,0.25,0.04235373221682849,1,1.393519748800054e-13,0.021,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,jw,2,512,1,512,1.0,0.16941492886731396,2,8.964567981010597e-14,0.008,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,jw,2,512,2,1024,0.5,0.08470746443365698,2,1.6970865668177131e-13,0.017,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,jw,2,512,4,2048,0.25,0.04235373221682849,2,1.9677058847898907e-13,0.033,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,jw,2,512,1,512,1.0,0.16941492886731396,4,3.695913105899966e-14,0.042,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,jw,2,512,2,1024,0.5,0.08470746443365698,4,6.163218731232533e-13,0.085,7.436938100002826,2.0 +Li,nan,sto-6g,001-001,jw,2,512,4,2048,0.25,0.04235373221682849,4,1.4473528604747714e-12,0.175,7.436938100002826,2.0 +Li,nan,sto-6g,001-003,jw,4,64,1,64,1.0,1.5707963267948957,1,5.940752210998028e-15,0.003,8.092014886169649,2.0018391238175415 +Li,nan,sto-6g,001-003,jw,4,64,2,128,0.5,0.7853981633974478,1,9.732042246483264e-15,0.006,8.092014886169649,2.0018391238175415 +Li,nan,sto-6g,001-003,jw,4,64,4,256,0.25,0.3926990816987239,1,5.101076245563754e-14,0.012,8.092014886169649,2.0018391238175415 +Li,nan,sto-6g,001-003,jw,4,64,1,64,1.0,1.5707963267948957,2,1.078932240228562e-14,0.006,8.092014886169649,2.0018391238175415 +Li,nan,sto-6g,001-003,jw,4,64,2,128,0.5,0.7853981633974478,2,5.5953065386287794e-14,0.012,8.092014886169649,2.0018391238175415 +Li,nan,sto-6g,001-003,jw,4,64,4,256,0.25,0.3926990816987239,2,1.029236627024612e-13,0.022,8.092014886169649,2.0018391238175415 +Li,nan,sto-6g,001-003,jw,4,64,1,64,1.0,1.5707963267948957,4,1.2611664778241841e-14,0.028,8.092014886169649,2.0018391238175415 +Li,nan,sto-6g,001-003,jw,4,64,2,128,0.5,0.7853981633974478,4,2.4478593431041397e-14,0.059,8.092014886169649,2.0018391238175415 +Li,nan,sto-6g,001-003,jw,4,64,4,256,0.25,0.3926990816987239,4,4.523085426342499e-13,0.119,8.092014886169649,2.0018391238175415 +Li,nan,sto-6g,001-003,jw,4,256,1,256,1.0,1.5707963267948957,1,2.488535156044151e-14,0.012,8.092014886169649,2.0018391238175415 +Li,nan,sto-6g,001-003,jw,4,256,2,512,0.5,0.7853981633974478,1,3.280554150696982e-14,0.025,8.092014886169649,2.0018391238175415 +Li,nan,sto-6g,001-003,jw,4,256,4,1024,0.25,0.3926990816987239,1,2.2099276044806192e-13,0.049,8.092014886169649,2.0018391238175415 +Li,nan,sto-6g,001-003,jw,4,256,1,256,1.0,1.5707963267948957,2,2.7045573520156713e-14,0.024,8.092014886169649,2.0018391238175415 +Li,nan,sto-6g,001-003,jw,4,256,2,512,0.5,0.7853981633974478,2,2.2483358156533543e-13,0.047,8.092014886169649,2.0018391238175415 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+Li,nan,sto-6g,003-007,jw,10,512,1,512,1.0,1.570796326794901,4,2.0416361039867018e-06,5.592,12.600911486424293,16.854913098098876 +Li,nan,sto-6g,003-007,jw,10,512,2,1024,0.5,0.7853981633974505,4,1.2719552863207462e-07,11.27,12.600911486424293,16.854913098098876 +Li,nan,sto-6g,003-007,jw,10,512,4,2048,0.25,0.39269908169872525,4,7.944738061971856e-09,22.571,12.600911486424293,16.854913098098876 diff --git a/baseline/state_errors/sto-6g/jw/state_errors_N.csv b/baseline/state_errors/sto-6g/jw/state_errors_N.csv new file mode 100644 index 00000000..3ee45d39 --- /dev/null +++ b/baseline/state_errors/sto-6g/jw/state_errors_N.csv @@ -0,0 +1,168 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : sto-6g +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +N,nan,sto-6g,001-001,jw,2,64,1,64,1.0,0.39578566649955094,1,1.3868569895346418e-14,0.001,54.14573479837542,2.0 +N,nan,sto-6g,001-001,jw,2,64,2,128,0.5,0.19789283324977547,1,1.0053037303109397e-14,0.001,54.14573479837542,2.0 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+N,nan,sto-6g,007-003,jw,10,512,2,1024,0.5,0.7853981633974445,4,1.4241753718372882e-07,11.428,72.07837705920765,74.01171529514534 +N,nan,sto-6g,007-003,jw,10,512,4,2048,0.25,0.39269908169872225,4,8.862310470362817e-09,22.976,72.07837705920765,74.01171529514534 diff --git a/baseline/state_errors/sto-6g/jw/state_errors_O.csv b/baseline/state_errors/sto-6g/jw/state_errors_O.csv new file mode 100644 index 00000000..4cab3462 --- /dev/null +++ b/baseline/state_errors/sto-6g/jw/state_errors_O.csv @@ -0,0 +1,141 @@ +# BASELINE: Trotter state error for QPE Hamiltonian simulation. +# +# metric : err = || psi_trotter - psi_exact ||_2 +# initial state : Hartree-Fock |11..100..0> (top n_occ bits, JW) +# reference : scipy expm_multiply, exp(-i H T) psi0 +# generator : H_terms = pi * (H - shift*I) / normalization, +# identity term excluded +# normalization : 2 * max(1, one_norm - |shift|) [Julia hamiltonian_utils.jl] +# term ordering : ascending signed coefficient, ties broken by ascending +# lexicographic Pauli string (deterministic; the +# ascending direction follows Julia, the tie-break is an +# addition) +# delta_t : 1 / n_steps, where n_steps is PER U and +# U = exp(-i H_terms) is one unit of evolution +# total_steps : T / delta_t = T * n_steps +# dt_norm : delta_t * sum|c_j|; equals pi/2, pi/4, pi/8 wherever +# the shifted one-norm is at least 1, which fixes the +# dimensionless step size across systems +# T : swept, identical for every Hamiltonian. NOT derived +# from any per-molecule circuit-depth table; it is an +# independent axis of the study. +# mapping : jw (HF determinant encoded per mapping: +# JW stores the occupation directly, BK stores +# (encoder_bk @ occ) mod 2, as in hamgen.get_initial_state) +# basis : sto-6g +# active space : all +# T swept : 64,256,512 +# n_steps swept : 1,2,4 (delta_t = 1.0, 0.5, 0.25) +# orders : 1,2,4 +# bond lengths : all per active space, evenly spaced over the sorted L range (deterministic) +# +# Generated by compute_trotter_state_error.py. +molecule,L,basis,active,mapping,n_qubits,T,n_steps,total_steps,delta_t,dt_norm,order,err,seconds,one_norm,normalization +O,nan,sto-6g,002-002,jw,4,64,1,64,1.0,1.5707963267949325,1,8.852984462928288e-15,0.003,75.4959931110677,2.8864775604281476 +O,nan,sto-6g,002-002,jw,4,64,2,128,0.5,0.7853981633974663,1,3.102260192630333e-14,0.006,75.4959931110677,2.8864775604281476 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(element_loop, basis_loop, configuration_loop, # active_space_loop, mapping_loop, write_config) mirrors build_config.py. # # Usage: -# # all 9 library molecules, 50 L steps, max 12 qubits +# # all 9 library molecules plus atoms H--Ne # python build_config_L_sweep.py --L-steps 50 --max-active 12 --run # # # specific molecules @@ -39,16 +40,20 @@ # ================================================================================================= -# Default molecule list — mirrors the existing library +# Default system list: existing molecules plus atoms H through Ne # ================================================================================================= LIBRARY_MOLECULES = { + ("H",), ("He",), ("Li",), ("Be",), ("B",), + ("C",), ("N",), ("O",), ("F",), ("Ne",), ("H", "H" ), ("He", "H" ), ("He", "He"), ("Li", "H" ), ("Li", "Li"), ("Be", "H" ), ("Be", "Be"), ("B", "H" ), ("B", "B" ), } +MAX_ATOMIC_NUMBER = 10 + # ================================================================================================= @@ -61,9 +66,13 @@ def __init__(self): def write_config(basis, Z1, atom1, Z2, atom2, L, occupied, vacant, mapping, library_root="library"): - stub = f"{atom1}-{atom2}_{L:4.2f}_{basis}" + if atom2 is None: + stub = f"{atom1}_atom_{basis}" + path = Path(library_root) / "atoms" / atom1 / basis + else: + stub = f"{atom1}-{atom2}_{L:4.2f}_{basis}" + path = Path(library_root) / f"{atom1}-{atom2}" / f"{L:.2f}" / basis extended = f"{stub}_as-{occupied:03d}-{vacant:03d}_{mapping}" - path = Path(library_root) / f"{atom1}-{atom2}" / f"{L:.2f}" / basis path.mkdir(parents=True, exist_ok=True) abs_stub = str(path.resolve() / stub) @@ -73,9 +82,12 @@ def write_config(basis, Z1, atom1, Z2, atom2, L, occupied, vacant, mapping, print(f'general.logfile = "{abs_stub}_as-{occupied:03d}-{vacant:03d}_{mapping}.log"', file=fout) print(f'general.file_stub = "{abs_stub}"', file=fout) print(f'general.file_format = "default"', file=fout) - print(f'L = {L}', file=fout) - print(f'hamiltonian.add_atom("{atom1}", -0.5 * L, 0.0, 0.0)', file=fout) - print(f'hamiltonian.add_atom("{atom2}", 0.5 * L, 0.0, 0.0)', file=fout) + if atom2 is None: + print(f'hamiltonian.add_atom("{atom1}", 0.0, 0.0, 0.0)', file=fout) + else: + print(f'L = {L}', file=fout) + print(f'hamiltonian.add_atom("{atom1}", -0.5 * L, 0.0, 0.0)', file=fout) + print(f'hamiltonian.add_atom("{atom2}", 0.5 * L, 0.0, 0.0)', file=fout) print(f'hamiltonian.basis = "{basis}"', file=fout) print(f'hamiltonian.num_active_occupied = {occupied}', file=fout) print(f'hamiltonian.num_active_vacant = {vacant}', file=fout) @@ -140,15 +152,17 @@ def do_the_thing(elements, element1, basis, configuration, element2, L, library_root, config_files): count.count[basis] += 1 sym1 = element1["symbol"] - sym2 = element2["symbol"] + sym2 = element2["symbol"] if element2 is not None else None Z1 = element1["atomic number"] - Z2 = element2["atomic number"] + Z2 = element2["atomic number"] if element2 is not None else None + system = f"{sym1:>2s}-{sym2:<2s}" if sym2 is not None else f"{sym1:>2s} atom" + spacing = f"L={L:5.2f}Å" if L is not None else " " * 8 print(' ' * indent + ' '.join([ f"{count.count['sto-6g']:07d}", f"{count.count['hgbs-5']:07d}", f"{configuration[:7]:7s}", - f"{sym1:>2s}-{sym2:<2s}", - f"L={L:5.2f}Å", + system, + spacing, f"{basis:6s}", f"{mapping:2s}", f"{total_orbitals:3}", @@ -176,11 +190,21 @@ def mapping_loop(elements, element1, basis, configuration, element2, L, def active_space_loop(elements, element1, basis, configuration, element2, L, count, indent, library_root, config_files, max_active): ratio_ideal = 0.4 - total_electrons = element1["atomic number"] + element2["atomic number"] - total_orbitals = element1[basis] + element2[basis] + total_electrons = element1["atomic number"] + total_orbitals = element1[basis] + if element2 is not None: + total_electrons += element2["atomic number"] + total_orbitals += element2[basis] total_vacancies = total_orbitals - total_electrons n_act_occ = 2 - total_electrons % 2 n_act_vac = n_act_occ + if total_vacancies < n_act_vac: + system = element1["symbol"] if element2 is None else \ + f"{element1['symbol']}-{element2['symbol']}" + print(' ' * indent + + f"SKIP: {system} {basis} has {total_vacancies} vacant spin " + f"orbitals; the first active space requires {n_act_vac}.") + return active_lo = n_act_occ + n_act_vac active_hi = total_orbitals + 1 @@ -305,6 +329,27 @@ def element_loop(elements, count, indent, max_period, max_active, molecules=molecules) +# ================================================================================================= + +def atom_loop(elements, count, indent, max_period, library_root, config_files, + max_active, molecules=None): + for element in elements: + if element["atomic number"] > MAX_ATOMIC_NUMBER: + continue + if element["period"] > max_period: + continue + if molecules is not None and (element["symbol"],) not in molecules: + continue + print(' ' * indent + f"ATOM: {element['name']}") + for basis in ["sto-6g", "hgbs-5"]: + if element[basis] is None: + continue + active_space_loop( + elements, element, basis, "atom", None, None, + count, indent + 1, library_root, config_files, max_active + ) + + # ================================================================================================= def run_hamgen(config_files, hamgen_dir): @@ -333,8 +378,8 @@ def parse_args(): "Companion script to build_config.py." ) ap.add_argument("molecules", type=str, nargs="?", default=None, - help="Comma-separated molecule list e.g. Li-Li,Be-Be " - "(default: all 9 library molecules)") + help="Comma-separated systems, e.g. Li-Li,Be-Be or C,O " + "(default: 9 molecules plus atoms H through Ne)") ap.add_argument("--all-molecules", action="store_true", dest="all_molecules", help="Generate for all elements up to --max-period (no filter)") ap.add_argument("--L-steps", type=int, default=10, dest="L_steps", @@ -368,13 +413,17 @@ def main(): elif args.molecules: molecules = set() for m in args.molecules.split(","): - parts = m.strip().split("-") - molecules.add((parts[0], parts[1])) + parts = tuple(p for p in m.strip().split("-") if p) + if len(parts) not in {1, 2}: + print(f"ERROR: invalid system specification {m!r}.") + sys.exit(1) + molecules.add(parts) else: molecules = LIBRARY_MOLECULES + count = Count() element_loop( - elements, Count(), indent=0, + elements, count, indent=0, max_period = args.max_period, L_steps = args.L_steps, L_min_frac = args.L_min_frac, @@ -384,6 +433,14 @@ def main(): max_active = args.max_active, molecules = molecules, ) + atom_loop( + elements, count, indent=0, + max_period = args.max_period, + library_root = args.library, + config_files = config_files, + max_active = args.max_active, + molecules = molecules, + ) print(f"\nTotal configs written: {len(config_files)}") @@ -395,4 +452,4 @@ def main(): if __name__ == "__main__": - main() + main() \ No newline at end of file