mandacaru 26.9.29__tar.gz
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- mandacaru-26.9.29/.gitignore +199 -0
- mandacaru-26.9.29/.readthedocs.yaml +16 -0
- mandacaru-26.9.29/CLAUDE.md +315 -0
- mandacaru-26.9.29/LICENSE +21 -0
- mandacaru-26.9.29/PKG-INFO +176 -0
- mandacaru-26.9.29/README.md +110 -0
- mandacaru-26.9.29/docs/Makefile +20 -0
- mandacaru-26.9.29/docs/experimental/README.md +18 -0
- mandacaru-26.9.29/docs/experimental/vasqe.md +155 -0
- mandacaru-26.9.29/docs/index.html +1 -0
- mandacaru-26.9.29/docs/make.bat +35 -0
- mandacaru-26.9.29/docs/requirements.txt +3 -0
- mandacaru-26.9.29/docs/source/_ext/british_english.py +70 -0
- mandacaru-26.9.29/docs/source/_static/custom.css +65 -0
- mandacaru-26.9.29/docs/source/_static/favicon.png +0 -0
- mandacaru-26.9.29/docs/source/_static/icon.png +0 -0
- mandacaru-26.9.29/docs/source/_static/lih/basis_pool_scan.png +0 -0
- mandacaru-26.9.29/docs/source/_static/lih/energies.csv +65 -0
- mandacaru-26.9.29/docs/source/_static/lih/metadata.json +49 -0
- mandacaru-26.9.29/docs/source/_static/logo_dark.png +0 -0
- mandacaru-26.9.29/docs/source/_static/logo_light.png +0 -0
- mandacaru-26.9.29/docs/source/_templates/footer.html +5 -0
- mandacaru-26.9.29/docs/source/api.rst +268 -0
- mandacaru-26.9.29/docs/source/conf.py +44 -0
- mandacaru-26.9.29/docs/source/contributing_docs.md +76 -0
- mandacaru-26.9.29/docs/source/guide/aws_braket.md +264 -0
- mandacaru-26.9.29/docs/source/guide/backends.md +163 -0
- mandacaru-26.9.29/docs/source/guide/basis_sets.md +282 -0
- mandacaru-26.9.29/docs/source/guide/checkpoints_qpe.md +147 -0
- mandacaru-26.9.29/docs/source/guide/dry_run.md +95 -0
- mandacaru-26.9.29/docs/source/guide/hamiltonian_cache.md +193 -0
- mandacaru-26.9.29/docs/source/guide/index.md +23 -0
- mandacaru-26.9.29/docs/source/guide/interaction_energy.md +101 -0
- mandacaru-26.9.29/docs/source/guide/nao_ae.md +108 -0
- mandacaru-26.9.29/docs/source/guide/open_shell.md +82 -0
- mandacaru-26.9.29/docs/source/guide/pseudopotentials.md +949 -0
- mandacaru-26.9.29/docs/source/guide/quenching.md +89 -0
- mandacaru-26.9.29/docs/source/guide/run_output.md +435 -0
- mandacaru-26.9.29/docs/source/index.rst +145 -0
- mandacaru-26.9.29/docs/source/installation.md +137 -0
- mandacaru-26.9.29/docs/source/theory/adapt_vqe.md +91 -0
- mandacaru-26.9.29/docs/source/theory/index.md +9 -0
- mandacaru-26.9.29/docs/source/theory/vqe.md +127 -0
- mandacaru-26.9.29/docs/source/tutorial/adapt_vqe_lih.md +119 -0
- mandacaru-26.9.29/docs/source/tutorial/bloch_crystals.md +152 -0
- mandacaru-26.9.29/docs/source/tutorial/energy_levels.md +93 -0
- mandacaru-26.9.29/docs/source/tutorial/index.md +25 -0
- mandacaru-26.9.29/docs/source/tutorial/pes_scan.md +178 -0
- mandacaru-26.9.29/docs/source/tutorial/subspace_vqe.md +122 -0
- mandacaru-26.9.29/docs/source/tutorial/vqe_h2.md +59 -0
- mandacaru-26.9.29/docs/source/tutorial/vqe_lih.md +122 -0
- mandacaru-26.9.29/examples/01_ADAPTVQE_H2.py +71 -0
- mandacaru-26.9.29/examples/02_ADAPTVQE_LiH.py +82 -0
- mandacaru-26.9.29/examples/03_ADAPTVQE_H2O.py +123 -0
- mandacaru-26.9.29/examples/04_ADAPTVQE_BeH2.py +85 -0
- mandacaru-26.9.29/examples/05_ADAPTVQE_LiH_mappings.py +77 -0
- mandacaru-26.9.29/examples/06_ADAPTVQE_O2_triplet.py +103 -0
- mandacaru-26.9.29/examples/07_ADAPTVQE_H_chain_bands.py +108 -0
- mandacaru-26.9.29/examples/08_energy_levels_H2.py +61 -0
- mandacaru-26.9.29/examples/09_SubspaceVQE_H2.py +89 -0
- mandacaru-26.9.29/examples/11_Bloch_crystals.py +70 -0
- mandacaru-26.9.29/examples/12_ADAPTVQE_LiH_backends.py +175 -0
- mandacaru-26.9.29/examples/13_braket_aws_compatibility.py +219 -0
- mandacaru-26.9.29/examples/15_ADAPTVQE_expressivity.py +257 -0
- mandacaru-26.9.29/examples/16_ADAPTVQE_LiH_dissociation.py +280 -0
- mandacaru-26.9.29/examples/17_hamiltonian_cache.py +156 -0
- mandacaru-26.9.29/examples/18_H2O_geometry_relaxation.py +265 -0
- mandacaru-26.9.29/examples/21_multizeta_basis.py +214 -0
- mandacaru-26.9.29/examples/22_H2_dissociation.py +164 -0
- mandacaru-26.9.29/examples/23_NAO_AE_basis.py +150 -0
- mandacaru-26.9.29/examples/24_ADAPTVQE_LiH_IBM.py +124 -0
- mandacaru-26.9.29/examples/25_ADAPTVQE_H2_IBM.py +135 -0
- mandacaru-26.9.29/examples/26_pseudopotential_generation.py +211 -0
- mandacaru-26.9.29/examples/27_pseudopotential_calculations.py +229 -0
- mandacaru-26.9.29/examples/28_LiH_relaxation_PAW.py +54 -0
- mandacaru-26.9.29/examples/29_H2_relaxation_IBM.py +92 -0
- mandacaru-26.9.29/examples/30_LiH_basis_pool_scan.py +215 -0
- mandacaru-26.9.29/examples/31_QPE_H2_from_checkpoint.py +95 -0
- mandacaru-26.9.29/examples/data/adapt_expressivity.csv +11 -0
- mandacaru-26.9.29/examples/data/adapt_expressivity.png +0 -0
- mandacaru-26.9.29/examples/data/h2_1.8A_per_term.json +79 -0
- mandacaru-26.9.29/examples/data/h2_1.8A_resilience_levels.json +135 -0
- mandacaru-26.9.29/examples/data/h2_braket.parquet +0 -0
- mandacaru-26.9.29/examples/data/h2_dissociation.csv +10 -0
- mandacaru-26.9.29/examples/data/h2_dissociation.png +0 -0
- mandacaru-26.9.29/examples/data/h2_dissociation_ibm.csv +8 -0
- mandacaru-26.9.29/examples/data/h2_dissociation_ibm.png +0 -0
- mandacaru-26.9.29/examples/data/h2_dissociation_ibm_compare.png +0 -0
- mandacaru-26.9.29/examples/data/h2_dissociation_ibm_fez.csv +8 -0
- mandacaru-26.9.29/examples/data/h2_dissociation_ibm_fez.png +0 -0
- mandacaru-26.9.29/examples/data/h2_dissociation_ibm_fez_job.json +170 -0
- mandacaru-26.9.29/examples/data/h2_dissociation_ibm_job.json +166 -0
- mandacaru-26.9.29/examples/data/h2_dissociation_ibm_level1.csv +8 -0
- mandacaru-26.9.29/examples/data/h2_dissociation_ibm_level1.png +0 -0
- mandacaru-26.9.29/examples/data/h2_dissociation_ibm_level1_job.json +118 -0
- mandacaru-26.9.29/examples/data/h2_dissociation_ibm_level2.csv +8 -0
- mandacaru-26.9.29/examples/data/h2_dissociation_ibm_level2.png +0 -0
- mandacaru-26.9.29/examples/data/h2_dissociation_ibm_level2_job.json +166 -0
- mandacaru-26.9.29/examples/data/h2_relax_ibm.traj +0 -0
- mandacaru-26.9.29/examples/data/h2_relax_ibm.xyz +4 -0
- mandacaru-26.9.29/examples/data/h2_relax_ibm_output.txt +69 -0
- mandacaru-26.9.29/examples/data/h2_wavefunction.json +217 -0
- mandacaru-26.9.29/examples/data/h_chain_bands.csv +212 -0
- mandacaru-26.9.29/examples/data/h_chain_bands.png +0 -0
- mandacaru-26.9.29/examples/data/lih_cache.bin +0 -0
- mandacaru-26.9.29/examples/data/lih_cache.json +612 -0
- mandacaru-26.9.29/examples/data/lih_cache.parquet +0 -0
- mandacaru-26.9.29/examples/data/lih_dissociation.csv +50 -0
- mandacaru-26.9.29/examples/data/lih_dissociation.png +0 -0
- mandacaru-26.9.29/examples/data/lih_dissociation_ibm.csv +8 -0
- mandacaru-26.9.29/examples/data/lih_dissociation_ibm.png +0 -0
- mandacaru-26.9.29/examples/data/lih_dissociation_ibm_job.json +117 -0
- mandacaru-26.9.29/examples/data/lih_expressivity.parquet +0 -0
- mandacaru-26.9.29/examples/data/lih_hamiltonian.parquet +0 -0
- mandacaru-26.9.29/examples/data/lih_pbe_scan_vasp.csv +22 -0
- mandacaru-26.9.29/examples/data/multizeta_basis.png +0 -0
- mandacaru-26.9.29/examples/data/nao_ae_basis.png +0 -0
- mandacaru-26.9.29/examples/data/output_BeH2.txt +176 -0
- mandacaru-26.9.29/examples/data/output_H2.txt +87 -0
- mandacaru-26.9.29/examples/data/output_H2O.txt +3963 -0
- mandacaru-26.9.29/examples/data/output_LiH.txt +303 -0
- mandacaru-26.9.29/examples/data/output_O2.txt +1127 -0
- mandacaru-26.9.29/examples/data/pseudopotential_O.png +0 -0
- mandacaru-26.9.29/examples/data/pseudopotential_forces.png +0 -0
- mandacaru-26.9.29/examples/data/qpe_h2.png +0 -0
- mandacaru-26.9.29/examples/experimental/VASQE_H2.py +83 -0
- mandacaru-26.9.29/examples/experimental/VASQE_LiH_annealing.py +234 -0
- mandacaru-26.9.29/examples/experimental/data/lih_vasqe.parquet +0 -0
- mandacaru-26.9.29/examples/experimental/data/vasqe_lih_annealing.csv +63 -0
- mandacaru-26.9.29/examples/experimental/data/vasqe_lih_annealing.png +0 -0
- mandacaru-26.9.29/examples/pes_utils.py +135 -0
- mandacaru-26.9.29/examples/plot_h2_ibm.py +52 -0
- mandacaru-26.9.29/examples/plot_h_chain_bands.py +89 -0
- mandacaru-26.9.29/examples/plot_lih_ibm.py +43 -0
- mandacaru-26.9.29/examples/plot_lih_relaxation.py +60 -0
- mandacaru-26.9.29/logo/logo_dark.png +0 -0
- mandacaru-26.9.29/logo/logo_light.png +0 -0
- mandacaru-26.9.29/pyproject.toml +98 -0
- mandacaru-26.9.29/src/mandacaru/__init__.py +21 -0
- mandacaru-26.9.29/src/mandacaru/__main__.py +15 -0
- mandacaru-26.9.29/src/mandacaru/algorithms/__init__.py +111 -0
- mandacaru-26.9.29/src/mandacaru/algorithms/_hamiltonian_from_atoms.py +664 -0
- mandacaru-26.9.29/src/mandacaru/algorithms/_jax_energy.py +344 -0
- mandacaru-26.9.29/src/mandacaru/algorithms/adapt_vqe.py +1748 -0
- mandacaru-26.9.29/src/mandacaru/algorithms/base.py +1171 -0
- mandacaru-26.9.29/src/mandacaru/algorithms/bloch.py +321 -0
- mandacaru-26.9.29/src/mandacaru/algorithms/calculator.py +1236 -0
- mandacaru-26.9.29/src/mandacaru/algorithms/deflation.py +196 -0
- mandacaru-26.9.29/src/mandacaru/algorithms/dry_run.py +451 -0
- mandacaru-26.9.29/src/mandacaru/algorithms/expressivity.py +439 -0
- mandacaru-26.9.29/src/mandacaru/algorithms/forces.py +686 -0
- mandacaru-26.9.29/src/mandacaru/algorithms/hartree_fock.py +455 -0
- mandacaru-26.9.29/src/mandacaru/algorithms/interaction.py +218 -0
- mandacaru-26.9.29/src/mandacaru/algorithms/pseudo_forces.py +618 -0
- mandacaru-26.9.29/src/mandacaru/algorithms/qpe.py +577 -0
- mandacaru-26.9.29/src/mandacaru/algorithms/rdm.py +383 -0
- mandacaru-26.9.29/src/mandacaru/algorithms/subspace.py +570 -0
- mandacaru-26.9.29/src/mandacaru/algorithms/vqe.py +467 -0
- mandacaru-26.9.29/src/mandacaru/backends/__init__.py +36 -0
- mandacaru-26.9.29/src/mandacaru/backends/hardware.py +281 -0
- mandacaru-26.9.29/src/mandacaru/backends/measurement.py +176 -0
- mandacaru-26.9.29/src/mandacaru/backends/providers.py +926 -0
- mandacaru-26.9.29/src/mandacaru/basis/__init__.py +92 -0
- mandacaru-26.9.29/src/mandacaru/basis/_angular.py +44 -0
- mandacaru-26.9.29/src/mandacaru/basis/_config.py +131 -0
- mandacaru-26.9.29/src/mandacaru/basis/atomic_solver.py +301 -0
- mandacaru-26.9.29/src/mandacaru/basis/base.py +63 -0
- mandacaru-26.9.29/src/mandacaru/basis/factory.py +653 -0
- mandacaru-26.9.29/src/mandacaru/basis/fao.py +180 -0
- mandacaru-26.9.29/src/mandacaru/basis/gaussian.py +111 -0
- mandacaru-26.9.29/src/mandacaru/basis/gaussian_families.py +589 -0
- mandacaru-26.9.29/src/mandacaru/basis/multizeta.py +308 -0
- mandacaru-26.9.29/src/mandacaru/basis/nao.py +190 -0
- mandacaru-26.9.29/src/mandacaru/basis/nao_ae.py +471 -0
- mandacaru-26.9.29/src/mandacaru/basis/pople.py +113 -0
- mandacaru-26.9.29/src/mandacaru/basis/sto_ng.py +206 -0
- mandacaru-26.9.29/src/mandacaru/circuits/__init__.py +43 -0
- mandacaru-26.9.29/src/mandacaru/circuits/adapt_ansatz.py +203 -0
- mandacaru-26.9.29/src/mandacaru/circuits/ansatz.py +250 -0
- mandacaru-26.9.29/src/mandacaru/circuits/base.py +57 -0
- mandacaru-26.9.29/src/mandacaru/circuits/gates.py +42 -0
- mandacaru-26.9.29/src/mandacaru/circuits/pools.py +457 -0
- mandacaru-26.9.29/src/mandacaru/circuits/profiling.py +110 -0
- mandacaru-26.9.29/src/mandacaru/cli.py +508 -0
- mandacaru-26.9.29/src/mandacaru/core/__init__.py +47 -0
- mandacaru-26.9.29/src/mandacaru/core/checkpoint.py +459 -0
- mandacaru-26.9.29/src/mandacaru/core/ewald.py +168 -0
- mandacaru-26.9.29/src/mandacaru/core/hamiltonian.py +844 -0
- mandacaru-26.9.29/src/mandacaru/core/mapping.py +715 -0
- mandacaru-26.9.29/src/mandacaru/core/planewave.py +318 -0
- mandacaru-26.9.29/src/mandacaru/core/sector.py +332 -0
- mandacaru-26.9.29/src/mandacaru/core/serialization.py +642 -0
- mandacaru-26.9.29/src/mandacaru/experimental/VASQE_README.md +24 -0
- mandacaru-26.9.29/src/mandacaru/experimental/__init__.py +50 -0
- mandacaru-26.9.29/src/mandacaru/experimental/vasqe.py +267 -0
- mandacaru-26.9.29/src/mandacaru/integrals/__init__.py +36 -0
- mandacaru-26.9.29/src/mandacaru/integrals/_backend.py +728 -0
- mandacaru-26.9.29/src/mandacaru/integrals/csrc/CMakeLists.txt +73 -0
- mandacaru-26.9.29/src/mandacaru/integrals/csrc/mandacaru_integrals.c +300 -0
- mandacaru-26.9.29/src/mandacaru/integrals/csrc/mandacaru_integrals.h +135 -0
- mandacaru-26.9.29/src/mandacaru/integrals/engine.py +372 -0
- mandacaru-26.9.29/src/mandacaru/integrals/grid.py +268 -0
- mandacaru-26.9.29/src/mandacaru/integrals/poisson.py +283 -0
- mandacaru-26.9.29/src/mandacaru/integrals/potentials.py +111 -0
- mandacaru-26.9.29/src/mandacaru/optimizers/__init__.py +14 -0
- mandacaru-26.9.29/src/mandacaru/optimizers/optim.py +256 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/__init__.py +83 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/families.py +307 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/generation.py +521 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/io.py +586 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Ac.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Ag.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Al.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Ar.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/As.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/At.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Au.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/B.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Ba.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Be.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Bi.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Br.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/C.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Ca.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Cd.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Ce.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Cl.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Co.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Cr.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Cs.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Cu.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Dy.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Er.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Eu.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/F.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Fe.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Fr.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Ga.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Gd.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Ge.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/H.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/He.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Hf.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Hg.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Ho.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/I.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/In.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Ir.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/K.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Kr.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/La.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Li.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Lu.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Mg.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Mn.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Mo.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/N.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Na.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Nb.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Nd.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Ne.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Ni.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/O.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Os.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/P.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Pa.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Pb.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Pd.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Pm.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Po.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Pr.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Pt.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Ra.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Rb.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Re.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Rh.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Rn.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Ru.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/S.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Sb.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Sc.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Se.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Si.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Sm.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Sn.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Sr.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Ta.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Tb.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Tc.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Te.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Th.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Ti.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Tl.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Tm.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/U.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/V.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/W.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Xe.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Y.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Yb.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Zn.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Zr.parquet +0 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/link_library.py +194 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/multipoles.py +363 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/oncv.py +1408 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/onecenter.py +201 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/orbitals.py +277 -0
- mandacaru-26.9.29/src/mandacaru/pseudopotentials/paw.py +2011 -0
- mandacaru-26.9.29/src/mandacaru/units.py +94 -0
- mandacaru-26.9.29/src/mandacaru/utils/__init__.py +24 -0
- mandacaru-26.9.29/src/mandacaru/utils/banner.py +107 -0
- mandacaru-26.9.29/src/mandacaru/utils/dumps.py +185 -0
- mandacaru-26.9.29/src/mandacaru/utils/logging.py +1184 -0
- mandacaru-26.9.29/src/mandacaru/utils/profiling.py +181 -0
- mandacaru-26.9.29/src/mandacaru/version.py +9 -0
- mandacaru-26.9.29/test/conftest.py +147 -0
- mandacaru-26.9.29/test/experimental/test_vasqe.py +363 -0
- mandacaru-26.9.29/test/test_adapt_args_gradient.py +493 -0
- mandacaru-26.9.29/test/test_adapt_vqe.py +254 -0
- mandacaru-26.9.29/test/test_all_electron_forces.py +269 -0
- mandacaru-26.9.29/test/test_anisotropic_coulomb.py +163 -0
- mandacaru-26.9.29/test/test_backend_build.py +304 -0
- mandacaru-26.9.29/test/test_backend_providers.py +228 -0
- mandacaru-26.9.29/test/test_banner.py +70 -0
- mandacaru-26.9.29/test/test_basisset.py +100 -0
- mandacaru-26.9.29/test/test_bloch.py +197 -0
- mandacaru-26.9.29/test/test_braket_aws.py +327 -0
- mandacaru-26.9.29/test/test_checkpoint.py +324 -0
- mandacaru-26.9.29/test/test_convergence_status.py +130 -0
- mandacaru-26.9.29/test/test_dry_run.py +479 -0
- mandacaru-26.9.29/test/test_energy_levels.py +160 -0
- mandacaru-26.9.29/test/test_eri_blocking.py +74 -0
- mandacaru-26.9.29/test/test_ewald.py +92 -0
- mandacaru-26.9.29/test/test_expressivity.py +169 -0
- mandacaru-26.9.29/test/test_fao_forces.py +302 -0
- mandacaru-26.9.29/test/test_fao_virtual_orbitals.py +225 -0
- mandacaru-26.9.29/test/test_file_size_limits.py +94 -0
- mandacaru-26.9.29/test/test_forces.py +551 -0
- mandacaru-26.9.29/test/test_frozen_core.py +150 -0
- mandacaru-26.9.29/test/test_gaussian.py +52 -0
- mandacaru-26.9.29/test/test_gaussian_families.py +404 -0
- mandacaru-26.9.29/test/test_grid_numerics.py +254 -0
- mandacaru-26.9.29/test/test_hamiltonian.py +121 -0
- mandacaru-26.9.29/test/test_hamiltonian_io.py +632 -0
- mandacaru-26.9.29/test/test_hartree_fock.py +76 -0
- mandacaru-26.9.29/test/test_ibm_quantum.py +296 -0
- mandacaru-26.9.29/test/test_integrals.py +177 -0
- mandacaru-26.9.29/test/test_interaction.py +168 -0
- mandacaru-26.9.29/test/test_link_library.py +251 -0
- mandacaru-26.9.29/test/test_mapping.py +210 -0
- mandacaru-26.9.29/test/test_multizeta.py +258 -0
- mandacaru-26.9.29/test/test_nao.py +75 -0
- mandacaru-26.9.29/test/test_nao_ae.py +354 -0
- mandacaru-26.9.29/test/test_ncpp_family.py +539 -0
- mandacaru-26.9.29/test/test_noncubic_and_output.py +1089 -0
- mandacaru-26.9.29/test/test_numerical_guards.py +267 -0
- mandacaru-26.9.29/test/test_oncvpsp.py +515 -0
- mandacaru-26.9.29/test/test_open_shell.py +316 -0
- mandacaru-26.9.29/test/test_paw.py +718 -0
- mandacaru-26.9.29/test/test_paw_forces.py +327 -0
- mandacaru-26.9.29/test/test_pes.py +92 -0
- mandacaru-26.9.29/test/test_planewave.py +170 -0
- mandacaru-26.9.29/test/test_pool_encoding.py +189 -0
- mandacaru-26.9.29/test/test_pople.py +83 -0
- mandacaru-26.9.29/test/test_profiling.py +92 -0
- mandacaru-26.9.29/test/test_pseudo_io.py +246 -0
- mandacaru-26.9.29/test/test_pseudopotential.py +277 -0
- mandacaru-26.9.29/test/test_pseudopotential_engine.py +496 -0
- mandacaru-26.9.29/test/test_qpe.py +241 -0
- mandacaru-26.9.29/test/test_quenching.py +178 -0
- mandacaru-26.9.29/test/test_repo_hygiene.py +99 -0
- mandacaru-26.9.29/test/test_scf_convergence.py +149 -0
- mandacaru-26.9.29/test/test_sector.py +95 -0
- mandacaru-26.9.29/test/test_spin_and_sparse.py +124 -0
- mandacaru-26.9.29/test/test_sto_ng.py +84 -0
- mandacaru-26.9.29/test/test_subspace.py +216 -0
- mandacaru-26.9.29/test/test_two_qubit_reduction.py +158 -0
- mandacaru-26.9.29/test/test_upaw.py +211 -0
- mandacaru-26.9.29/test/test_verbose_dumps.py +258 -0
- mandacaru-26.9.29/test/test_vqe.py +319 -0
|
@@ -0,0 +1,199 @@
|
|
|
1
|
+
# Byte-compiled / optimized / DLL files
|
|
2
|
+
__pycache__/
|
|
3
|
+
*.py[codz]
|
|
4
|
+
*$py.class
|
|
5
|
+
|
|
6
|
+
# C extensions
|
|
7
|
+
*.so
|
|
8
|
+
|
|
9
|
+
# Distribution / packaging
|
|
10
|
+
.Python
|
|
11
|
+
build/
|
|
12
|
+
develop-eggs/
|
|
13
|
+
dist/
|
|
14
|
+
past_dist/
|
|
15
|
+
downloads/
|
|
16
|
+
eggs/
|
|
17
|
+
.eggs/
|
|
18
|
+
lib/
|
|
19
|
+
lib64/
|
|
20
|
+
parts/
|
|
21
|
+
sdist/
|
|
22
|
+
var/
|
|
23
|
+
wheels/
|
|
24
|
+
share/python-wheels/
|
|
25
|
+
*.egg-info/
|
|
26
|
+
.installed.cfg
|
|
27
|
+
*.egg
|
|
28
|
+
MANIFEST
|
|
29
|
+
|
|
30
|
+
# PyInstaller
|
|
31
|
+
# Usually these files are written by a python script from a template
|
|
32
|
+
# before PyInstaller builds the exe, so as to inject date/other infos into it.
|
|
33
|
+
*.manifest
|
|
34
|
+
*.spec
|
|
35
|
+
|
|
36
|
+
# Installer logs
|
|
37
|
+
pip-log.txt
|
|
38
|
+
pip-delete-this-directory.txt
|
|
39
|
+
|
|
40
|
+
# Unit test / coverage reports
|
|
41
|
+
htmlcov/
|
|
42
|
+
.tox/
|
|
43
|
+
.nox/
|
|
44
|
+
.coverage
|
|
45
|
+
.coverage.*
|
|
46
|
+
.cache
|
|
47
|
+
nosetests.xml
|
|
48
|
+
coverage.xml
|
|
49
|
+
*.cover
|
|
50
|
+
*.py.cover
|
|
51
|
+
.hypothesis/
|
|
52
|
+
.pytest_cache/
|
|
53
|
+
cover/
|
|
54
|
+
|
|
55
|
+
# Translations
|
|
56
|
+
*.mo
|
|
57
|
+
*.pot
|
|
58
|
+
|
|
59
|
+
# Django stuff:
|
|
60
|
+
*.log
|
|
61
|
+
local_settings.py
|
|
62
|
+
db.sqlite3
|
|
63
|
+
db.sqlite3-journal
|
|
64
|
+
|
|
65
|
+
# Flask stuff:
|
|
66
|
+
instance/
|
|
67
|
+
.webassets-cache
|
|
68
|
+
|
|
69
|
+
# Scrapy stuff:
|
|
70
|
+
.scrapy
|
|
71
|
+
|
|
72
|
+
# Sphinx documentation
|
|
73
|
+
docs/_build/
|
|
74
|
+
docs/build/
|
|
75
|
+
|
|
76
|
+
# PyBuilder
|
|
77
|
+
.pybuilder/
|
|
78
|
+
target/
|
|
79
|
+
|
|
80
|
+
# Jupyter Notebook
|
|
81
|
+
.ipynb_checkpoints
|
|
82
|
+
|
|
83
|
+
# IPython
|
|
84
|
+
profile_default/
|
|
85
|
+
ipython_config.py
|
|
86
|
+
|
|
87
|
+
# pyenv
|
|
88
|
+
# .python-version
|
|
89
|
+
|
|
90
|
+
# pipenv
|
|
91
|
+
#Pipfile.lock
|
|
92
|
+
|
|
93
|
+
# UV
|
|
94
|
+
uv.lock
|
|
95
|
+
|
|
96
|
+
# poetry
|
|
97
|
+
#poetry.lock
|
|
98
|
+
#poetry.toml
|
|
99
|
+
|
|
100
|
+
# pdm
|
|
101
|
+
.pdm-python
|
|
102
|
+
.pdm-build/
|
|
103
|
+
|
|
104
|
+
# pixi
|
|
105
|
+
.pixi
|
|
106
|
+
|
|
107
|
+
# PEP 582; used by e.g. github.com/David-OConnor/pyflow and github.com/pdm-project/pdm
|
|
108
|
+
__pypackages__/
|
|
109
|
+
|
|
110
|
+
# Celery stuff
|
|
111
|
+
celerybeat-schedule
|
|
112
|
+
celerybeat.pid
|
|
113
|
+
|
|
114
|
+
# SageMath parsed files
|
|
115
|
+
*.sage.py
|
|
116
|
+
|
|
117
|
+
# Environments
|
|
118
|
+
.env
|
|
119
|
+
.envrc
|
|
120
|
+
.venv
|
|
121
|
+
env/
|
|
122
|
+
venv/
|
|
123
|
+
ENV/
|
|
124
|
+
env.bak/
|
|
125
|
+
venv.bak/
|
|
126
|
+
|
|
127
|
+
# Spyder project settings
|
|
128
|
+
.spyderproject
|
|
129
|
+
.spyproject
|
|
130
|
+
|
|
131
|
+
# Rope project settings
|
|
132
|
+
.ropeproject
|
|
133
|
+
|
|
134
|
+
# mkdocs documentation
|
|
135
|
+
/site
|
|
136
|
+
|
|
137
|
+
# mypy
|
|
138
|
+
.mypy_cache/
|
|
139
|
+
.dmypy.json
|
|
140
|
+
dmypy.json
|
|
141
|
+
|
|
142
|
+
# Pyre type checker
|
|
143
|
+
.pyre/
|
|
144
|
+
|
|
145
|
+
# pytype static type analyzer
|
|
146
|
+
.pytype/
|
|
147
|
+
|
|
148
|
+
# Cython debug symbols
|
|
149
|
+
cython_debug/
|
|
150
|
+
|
|
151
|
+
# Abstra
|
|
152
|
+
.abstra/
|
|
153
|
+
|
|
154
|
+
# Ruff stuff:
|
|
155
|
+
.ruff_cache/
|
|
156
|
+
|
|
157
|
+
# PyPI configuration file
|
|
158
|
+
.pypirc
|
|
159
|
+
|
|
160
|
+
# Cursor
|
|
161
|
+
.cursorignore
|
|
162
|
+
.cursorindexingignore
|
|
163
|
+
|
|
164
|
+
# Marimo
|
|
165
|
+
marimo/_static/
|
|
166
|
+
marimo/_lsp/
|
|
167
|
+
__marimo__/
|
|
168
|
+
|
|
169
|
+
#MacOS file
|
|
170
|
+
.DS_Store
|
|
171
|
+
|
|
172
|
+
# VSCode
|
|
173
|
+
.vscode/
|
|
174
|
+
|
|
175
|
+
# Claude
|
|
176
|
+
.claude/
|
|
177
|
+
latex/
|
|
178
|
+
|
|
179
|
+
# CODEX
|
|
180
|
+
codex/
|
|
181
|
+
|
|
182
|
+
# Antigravity
|
|
183
|
+
agy/
|
|
184
|
+
|
|
185
|
+
# generated by test/conftest.py
|
|
186
|
+
test/.resource_report.txt
|
|
187
|
+
|
|
188
|
+
# External pseudopotential libraries are linked in, never committed
|
|
189
|
+
# (python -m mandacaru.pseudopotentials.link_library).
|
|
190
|
+
src/mandacaru/pseudopotentials/library/oncvpsp
|
|
191
|
+
src/mandacaru/pseudopotentials/library/paw
|
|
192
|
+
|
|
193
|
+
# UPAW datasets are generated on demand (build_upaw_library), not shipped.
|
|
194
|
+
src/mandacaru/pseudopotentials/library/upaw
|
|
195
|
+
|
|
196
|
+
# CMake build trees for the C integral backend: generated, never loaded
|
|
197
|
+
# (`_backend._find_library` searches csrc/ and csrc/build, not csrc/cbuild).
|
|
198
|
+
src/mandacaru/integrals/csrc/cbuild/
|
|
199
|
+
src/mandacaru/integrals/csrc/build/
|