"""Replay an internal CCSD residual comparison on an accepted chi HF archive. This evaluates arbitrary nonzero amplitudes, not a converged CCSD calculation. The translation path is compared with an explicitly requested small dense canonical oracle. Reuse existing H2/LiH/scalar-ECP archives and jobs; the script neither submits jobs nor claims scientific acceptance. Write outside checkout. """ import argparse import hashlib import json from pathlib import Path def main(): parser=argparse.ArgumentParser(description=__doc__) parser.add_argument('--reference',type=Path,required=True) parser.add_argument('--output',type=Path,required=True) parser.add_argument('--frozen-core',type=int,default=0) parser.add_argument('--seed-basis',choices=('ao','cosine'),default='ao') parser.add_argument('--amplitude-seed',type=int,default=586) parser.add_argument('--amplitude-scale',type=float,default=.01) parser.add_argument('--max-workspace-bytes',type=int,default=256*1024**2) parser.add_argument('--max-oracle-bytes',type=int,default=256*1024**2) parser.add_argument('--expected-core-sha256') parser.add_argument('--expected-evaluator-sha256') args=parser.parse_args() destination=args.output.expanduser().resolve() root=next((p for p in Path(__file__).resolve().parents if (p/'pyproject.toml').exists()),None) if root and (destination==root or root in destination.parents): parser.error('--output must be outside the source checkout') import numpy as np from vibeqc import _vibeqc_core from vibeqc.banner import loaded_process_provenance from vibeqc.output import OutputChannel,write from vibeqc.periodic.chi.checkpoint import load_chi_hf_reference from vibeqc.periodic.chi.local_mp2 import build_chi_translation_source from vibeqc.dlpno.translation_selection import select_translation_occupied from vibeqc.dlpno.translation_builder import build_translation_pair_pnos from vibeqc.dlpno import translation_ccsd from vibeqc.dlpno.translation_operators import matrix_apply from vibeqc.dlpno._ccsd_cs import _blocks,cs_ccsd_residual,cs_ccsd_energy core_hash=hashlib.sha256(Path(_vibeqc_core.__file__).read_bytes()).hexdigest() evaluator_hash=hashlib.sha256(Path(translation_ccsd.__file__).read_bytes()).hexdigest() for expected,actual in ((args.expected_core_sha256,core_hash),(args.expected_evaluator_sha256,evaluator_hash)): if expected and expected!=actual: raise RuntimeError('runtime does not contain the requested CCSD residual implementation') reference=load_chi_hf_reference(args.reference) source=build_chi_translation_source(reference,frozen_core=args.frozen_core) mesh=source.factors.mesh cells=int(np.prod(mesh)) selected=select_translation_occupied(source,mesh,n_frozen=args.frozen_core*cells, compact_storage=True,seed_basis=args.seed_basis) build=build_translation_pair_pnos(source,mesh,selected.occupied, frozen_occupied=selected.frozen_occupied,compact_storage=True,tcut_pno=0.) spaces=build.spaces rng=np.random.default_rng(args.amplitude_seed) singles=[args.amplitude_scale*rng.normal(size=spaces.pair_ranks[spaces.resolve(i,i).row]) for i in range(spaces._n_bands)] doubles=[] for p,((i,j),rank) in enumerate(zip(spaces.representative_pairs,spaces.pair_ranks)): t=args.amplitude_scale*rng.normal(size=(rank,rank)) if i==j: t=.5*(t+t.T) if p in spaces.stabilizers: U=spaces.stabilizers[p];t=.5*(t+U@t.T@U.T) doubles.append(t) actual=translation_ccsd.evaluate_translation_ccsd(source,build,singles,doubles, max_workspace_bytes=args.max_workspace_bytes) # EXPLICIT SMALL ORACLE ONLY. These global arrays never enter the new path. no=spaces._n_occupied nv=spaces._occupied.shape[0]-no-spaces._frozen_occupied.shape[1] oracle_bytes=64*(no+nv)**4+64*source.factors.n_aux*(no+nv)**2 if oracle_bytes>args.max_oracle_bytes: raise MemoryError('explicit canonical oracle exceeds max-oracle-bytes') V=spaces.coefficients(0,0) if V.shape[1]!=nv: raise ValueError('canonical oracle requires the full virtual space') C=np.asarray(spaces._occupied) fov=C.T@matrix_apply(spaces._fock,V) fvv=V.T@matrix_apply(spaces._fock,V) blocks=_blocks(source.factors.mo_transform(C,V),source.factors.mo_transform(V,V), source.factors.mo_transform(C,C)) t1=np.empty((no,nv));t2=np.empty((no,no,nv,nv)) for i in range(no): u=V.T@matrix_apply(spaces._overlap,spaces.coefficients(i,i)) t1[i]=u@singles[i%spaces._n_bands] for j in range(i,no): u=V.T@matrix_apply(spaces._overlap,spaces.coefficients(i,j)) t2[i,j]=u@spaces.orient_tensor(i,j,doubles)@u.T t2[j,i]=t2[i,j].T r1,r2=cs_ccsd_residual(t1,t2,spaces.occupied_fock,fvv,fov,blocks) error1=error2=0. for i,value in enumerate(actual['R1']): u=V.T@matrix_apply(spaces._overlap,spaces.coefficients(i,i)) error1=max(error1,float(np.max(abs(value-r1[i]@u)))) for pair,value in zip(spaces.representative_pairs,actual['R2']): u=V.T@matrix_apply(spaces._overlap,spaces.coefficients(*pair)) error2=max(error2,float(np.max(abs(value-u.T@r2[pair]@u)))) energy=cs_ccsd_energy(t1,t2,fov,blocks)/cells record=dict(kind='internal-translation-ccsd-arbitrary-amplitude-comparison', scientific_acceptance=False,iterative_ccsd=False,runtime=loaded_process_provenance(), native_sha256=core_hash,evaluator_sha256=evaluator_hash, mesh=list(mesh),frozen_core=args.frozen_core,seed_basis=args.seed_basis, amplitude_seed=args.amplitude_seed,amplitude_scale=args.amplitude_scale, raw_energy_per_cell=actual['energy'],canonical_energy_per_cell=energy, energy_difference=abs(actual['energy']-energy),singles_difference=error1,doubles_difference=error2, pno_mp2_correction_per_cell=actual['pno_mp2_correction_per_cell'], evaluator=actual['provenance'],citations=actual['citations'], convention='unchanged SCF Fock including BvK exchange zero mode') destination.parent.mkdir(parents=True,exist_ok=True) with OutputChannel.to_file(destination): write(json.dumps(record,indent=2)+'\n') if max(error1,error2)>2e-10 or abs(actual['energy']-energy)>2e-11: raise RuntimeError('arbitrary-amplitude CCSD comparison failed') if __name__=='__main__': main()