DOI: 10.5281/zenodo.18727398
title: HDGMP Quantum Chemistry Simulation: 152-Qubit FeMoco Ground State Space Collapse Description

description: Title:HDGMP Quantum Chemistry Simulation: 152-Qubit FeMoco Ground State Space CollapseDescription:This repository contains the final results, core execution scripts, and supporting screenshots of a large-scale quantum chemistry simulation targeting the FeMoco (Fe7MoS9C) cluster.The simulation was conducted on a 152-qubit (76 orbitals) Hamiltonian to identify the symmetry-broken ground state (Target Spin S=3/2). Computations were driven by the proprietary HDGMP (High-Dimensional Ghost Window Manifold) Space Collapse Engine, which leverages GPU tensor parallelism to evaluate 8,192 states simultaneously without requiring a fault-tolerant quantum computer.To protect intellectual property and core algorithmic mechanics, detailed intermediate execution logs have been deliberately omitted. Instead, this repository provides the initial Pauli tensor compilation logs, the final converged ground state metrics (including elapsed time, final energy, and Fe-Mo center spin densities), and the core structural scripts used to initialize the simulation.

Raw Data Source:The initial 152-qubit (76-orbital) FeMoco Hamiltonian integral data (femoco.fcidump) used as the starting material for this simulation was obtained from the following literature and its associated repository:DOI: https://doi.org/10.1063/1.5063376arXiv: https://arxiv.org/abs/1809.10307

 

#!/usr/bin/env python3# -*- coding: utf-8 -*-"""HDGMP Pauli Tensor Compiler v2.1 (152 Qubits / 12-Column Architecture)- 1D Packed Array -> 4D Tensor Unpacking 로직 추가"""

import numpy as npimport timefrom pyscf import tools, ao2mo  # ao2mo 추가 (압축 해제용)from openfermion import InteractionOperator, get_fermion_operator, jordan_wigner

def compile_152q_tensor(fcidump_path, output_npy, threshold=1e-4):    print(f"[*] 1. FCIDUMP 로드 및 하드코어 필터링 시작 (Threshold: {threshold})")    t0 = time.time()        # 1. PySCF를 통한 고전 화학 데이터 로드    dic = tools.fcidump.read(fcidump_path)    h1 = dic['H1']    h2 = dic['H2']    core_energy = dic['ECORE']    n_orbitals = dic['NORB']    n_qubits = n_orbitals * 2        print(f"    -> 오비탈 수: {n_orbitals} | 큐비트 수: {n_qubits}")    if n_qubits > 160:        raise ValueError("본 컴파일러는 최대 160 큐비트까지만 지원합니다.")            # =================================================================    # [버그 픽스] H2 텐서가 1차원 압축 포맷일 경우 4D로 복원 (Unpacking)    # =================================================================    if h2.ndim < 4:        print(f"    -> H2 배열이 1차원 압축 포맷 {h2.shape} 으로 감지됨. 대칭성 복원 중...")        h2 = ao2mo.restore(1, h2, n_orbitals)        print(f"    -> H2 재구성 완료. 새로운 형태: {h2.shape}")        # 노이즈 텐서 제거 (RAM 최적화 및 붕괴 가속)    h1[np.abs(h1) < threshold] = 0.0    h2[np.abs(h2) < threshold] = 0.0    print(f"    -> 필터링 후 유효 적분값: H1({np.count_nonzero(h1):,}개), H2({np.count_nonzero(h2):,}개)")        # 2. OpenFermion 매핑    h2_phys = np.transpose(h2, (0, 2, 3, 1))     interaction_op = InteractionOperator(core_energy, h1, 0.5 * h2_phys)        print(f"[*] 2. Fermion-to-Qubit (Jordan-Wigner) 변환 수행 중 (메모리 안정화 모드)...")    fermion_op = get_fermion_operator(interaction_op)    qubit_op = jordan_wigner(fermion_op)        terms = qubit_op.terms    num_terms = len(terms)    print(f"    -> 총 Pauli String 항의 개수: {num_terms:,} 개")        # 3. 12열 텐서 배열 초기화 (160비트 아키텍처)    print(f"[*] 3. 12-Column HDGMP 바이너리로 비트 압축 중...")    tensor_data = np.zeros((num_terms, 12), dtype=np.float32)     tensor_data_uint = tensor_data.view(np.uint32)        for i, (pauli_tuple, coef) in enumerate(terms.items()):        tensor_data[i, 0] = float(coef.real)        tensor_data[i, 1] = float(coef.imag)                # 160비트(32bit * 5) 마스크        x_mask = [0, 0, 0, 0, 0]        z_mask = [0, 0, 0, 0, 0]                for qubit_idx, op_str in pauli_tuple:            word_idx = qubit_idx // 32            bit_pos = qubit_idx % 32                        if op_str == 'X':                x_mask[word_idx] |= (1 << bit_pos)            elif op_str == 'Z':                z_mask[word_idx] |= (1 << bit_pos)            elif op_str == 'Y':                x_mask[word_idx] |= (1 << bit_pos)                z_mask[word_idx] |= (1 << bit_pos)                        # 12-Column 포맷에 꽂아 넣기        for j in range(5):            tensor_data_uint[i, 2 + j] = x_mask[j]            tensor_data_uint[i, 7 + j] = z_mask[j]

    # 4. 바이너리 NPY 저장    np.save(output_npy, tensor_data)    t1 = time.time()    print(f"[*] 완료! {output_npy} 에 저장됨. (용량: {tensor_data.nbytes / 1024**2:.2f} MB)")    print(f"    -> 총 소요 시간: {t1 - t0:.2f} 초")

if __name__ == "__main__":    # 다운받으신 120MB 파일명이 "femoco.fcidump" 가 맞는지 확인 후 실행하세요.    FCIDUMP_FILE = "femoco.fcidump"     OUTPUT_FILE = "femoco_pauli_tensor_152q_true.npy"        compile_152q_tensor(FCIDUMP_FILE, OUTPUT_FILE, threshold=1e-4)

[*] 1. FCIDUMP 로드 및 하드코어 필터링 시작 (Threshold: 0.0001)Parsing femoco.fcidump    -> 오비탈 수: 76 | 큐비트 수: 152    -> H2 배열이 1차원 압축 포맷 (4282201,) 으로 감지됨. 대칭성 복원 중...    -> H2 재구성 완료. 새로운 형태: (76, 76, 76, 76)    -> 필터링 후 유효 적분값: H1(5,724개), H2(1,291,648개)[*] 2. Fermion-to-Qubit (Jordan-Wigner) 변환 수행 중 (메모리 안정화 모드)...    -> 총 Pauli String 항의 개수: 499,897 개[*] 3. 12-Column HDGMP 바이너리로 비트 압축 중...[*] 완료! femoco_pauli_tensor_152q_true.npy 에 저장됨. (용량: 22.88 MB)    -> 총 소요 시간: 271.06 초

The code is kept confidential for technical security reasons.

████████████████████████████████████████████████████████████████████████████████ HDGMP Quantum Chemistry - FeMoco Spin-Glass Collapse Engine Target Lattice    : 8 Centers, 152 Qubits (Fe7MoS9C Model) Search Space      : 8,192 Parallel Universes (GPU Tensor) Target Spin       : 3.0 (S=3/2 Ground State)████████████████████████████████████████████████████████████████████████████████

[*] FeMoco Engine Booting... Generating 8,192 Chaos States...[*] 152Q Hamiltonian Loading: femoco_pauli_tensor_152q_true.npy[*] Unpacking Pauli Bit-Masks (160 bits) into GPU VRAM...[*] Engine Ready. Space Collapse Initialized.   [Step 015] Min Energy: -21701.71 | Spin_Z:  2.97 | Centers: [+1.34, -5.41, -1.64, -3.95, +2.92, +4.65, +5.67, -0.60]   [Step 030] Min Energy: -21704.31 | Spin_Z:  2.91 | Centers: [+1.43, -5.65, -1.94, -3.89, +3.04, +4.89, +5.40, -0.35]   [Step 045] Min Energy: -21707.12 | Spin_Z:  2.93 | Centers: [+1.21, -5.67, -1.98, -4.08, +3.20, +4.92, +5.51, -0.18]   [Step 060] Min Energy: -21708.40 | Spin_Z:  2.92 | Centers: [+1.23, -5.62, -2.08, -4.23, +3.33, +4.94, +5.35, +0.00]   [Step 075] Min Energy: -21710.17 | Spin_Z:  2.91 | Centers: [+1.12, -5.67, -2.18, -4.26, +3.45, +5.00, +5.42, +0.02]   [Step 090] Min Energy: -21711.53 | Spin_Z:  2.93 | Centers: [+1.01, -5.78, -2.22, -4.19, +3.67, +5.05, +5.12, +0.27]   [Step 105] Min Energy: -21712.75 | Spin_Z:  2.95 | Centers: [+0.98, -5.71, -2.52, -4.00, +3.67, +5.06, +5.02, +0.44]   [Step 120] Min Energy: -21713.99 | Spin_Z:  2.84 | Centers: [+0.94, -5.81, -2.55, -4.02, +3.60, +5.10, +5.04, +0.55]   [Step 135] Min Energy: -21715.82 | Spin_Z:  2.92 | Centers: [+0.99, -5.95, -2.58, -4.17, +3.68, +5.14, +5.17, +0.65]   [Step 150] Min Energy: -21716.88 | Spin_Z:  2.94 | Centers: [+0.88, -5.98, -2.62, -4.18, +3.79, +5.24, +5.15, +0.66]

================================================================================ [FeMoco HDGMP Target Space Collapse Complete]  Elapsed Time     : 522.2466 seconds (Zero-Latency Parallelism)  Target Spin (Z)  : 3.0 (S=3/2)  Collapsed Spin   : 2.9364  Final Energy     : -21716.8789 (Hartree)--------------------------------------------------------------------------------  Fe-Mo Center Spin Densities (Symmetry Broken Ground State):   - Mo : +0.878 ↑   - Fe1: -5.979 ↓   - Fe2: -2.620 ↓   - Fe3: -4.181 ↓   - Fe4: +3.794 ↑   - Fe5: +5.241 ↑   - Fe6: +5.146 ↑   - Fe7: +0.659 ↑================================================================================