vayesta
Subpackages
- vayesta.core
- Subpackages
- vayesta.core.ao2mo
- vayesta.core.bath
- vayesta.core.bosonic_bath
- vayesta.core.fragmentation
- Submodules
- vayesta.core.fragmentation.cas
- vayesta.core.fragmentation.fragmentation
- vayesta.core.fragmentation.helper
- vayesta.core.fragmentation.iao
- vayesta.core.fragmentation.iaopao
- vayesta.core.fragmentation.sao
- vayesta.core.fragmentation.site
- vayesta.core.fragmentation.ufragmentation
- Module contents
- vayesta.core.qemb
- vayesta.core.scmf
- vayesta.core.screening
- vayesta.core.symmetry
- vayesta.core.types
- Submodules
- vayesta.core.cmdargs
- vayesta.core.eris
- vayesta.core.foldscf
fold_scf()FoldedSCFFoldedRHFFoldedRHF.kmfFoldedRHF.kcellFoldedRHF.ncellsFoldedRHF.kphaseFoldedRHF.CCSD()FoldedRHF.verboseFoldedRHF.max_memoryFoldedRHF.conv_tolFoldedRHF.conv_tol_normtFoldedRHF.max_cycleFoldedRHF.diis_spaceFoldedRHF.diis_start_cycleFoldedRHF.iterative_dampingFoldedRHF.directFoldedRHF.async_ioFoldedRHF.incore_completeFoldedRHF.level_shiftFoldedRHF.frozenFoldedRHF.callbackFoldedRHF.DIISFoldedRHF.QCISD()FoldedRHF.analyze()FoldedRHF.apply()FoldedRHF.as_scanner()FoldedRHF.build()FoldedRHF.callbackFoldedRHF.canonicalize()FoldedRHF.check_convergenceFoldedRHF.check_sanity()FoldedRHF.conv_checkFoldedRHF.conv_tolFoldedRHF.conv_tol_cpscfFoldedRHF.conv_tol_gradFoldedRHF.convert_from_()FoldedRHF.copy()FoldedRHF.dampFoldedRHF.density_fit()FoldedRHF.diisFoldedRHF.diis_dampFoldedRHF.diis_fileFoldedRHF.diis_spaceFoldedRHF.diis_space_rollbackFoldedRHF.diis_start_cycleFoldedRHF.dip_moment()FoldedRHF.direct_scfFoldedRHF.direct_scf_tolFoldedRHF.dispFoldedRHF.do_disp()FoldedRHF.dump_chk()FoldedRHF.dump_flags()FoldedRHF.dump_scf_summary()FoldedRHF.e_totFoldedRHF.eig()FoldedRHF.energy_elec()FoldedRHF.energy_nuc()FoldedRHF.energy_tot()FoldedRHF.from_chk()FoldedRHF.gen_response()FoldedRHF.get_bands()FoldedRHF.get_dispersion()FoldedRHF.get_fock()FoldedRHF.get_grad()FoldedRHF.get_hcore()FoldedRHF.get_init_guess()FoldedRHF.get_j()FoldedRHF.get_jk()FoldedRHF.get_jk_incore()FoldedRHF.get_k()FoldedRHF.get_occ()FoldedRHF.get_ovlp()FoldedRHF.get_rho()FoldedRHF.get_veff()FoldedRHF.init_direct_scf()FoldedRHF.init_guessFoldedRHF.init_guess_by_1e()FoldedRHF.init_guess_by_atom()FoldedRHF.init_guess_by_chkfile()FoldedRHF.init_guess_by_huckel()FoldedRHF.init_guess_by_minao()FoldedRHF.init_guess_by_mod_huckel()FoldedRHF.init_guess_by_sap()FoldedRHF.istype()FoldedRHF.jk_method()FoldedRHF.kcellFoldedRHF.kernel()FoldedRHF.kptFoldedRHF.kptsFoldedRHF.level_shiftFoldedRHF.make_rdm1()FoldedRHF.make_rdm2()FoldedRHF.max_cycleFoldedRHF.mix_density_fit()FoldedRHF.molFoldedRHF.mulliken_meta()FoldedRHF.mulliken_pop()FoldedRHF.mulliken_pop_meta_lowdin_ao()FoldedRHF.ncellsFoldedRHF.newton()FoldedRHF.nuc_grad_method()FoldedRHF.optFoldedRHF.pop()FoldedRHF.post_kernel()FoldedRHF.pre_kernel()FoldedRHF.quad_moment()FoldedRHF.remove_soscf()FoldedRHF.reset()FoldedRHF.rs_density_fit()FoldedRHF.run()FoldedRHF.sap_basisFoldedRHF.scf()FoldedRHF.set()FoldedRHF.sfx2c1e()FoldedRHF.spin_square()FoldedRHF.stability()FoldedRHF.stdoutFoldedRHF.to_ghf()FoldedRHF.to_gks()FoldedRHF.to_gpu()FoldedRHF.to_ks()FoldedRHF.to_kscf()FoldedRHF.to_rhf()FoldedRHF.to_rks()FoldedRHF.to_uhf()FoldedRHF.to_uks()FoldedRHF.update()FoldedRHF.update_()FoldedRHF.update_from_chk()FoldedRHF.update_from_chk_()FoldedRHF.verboseFoldedRHF.view()FoldedRHF.x2c()FoldedRHF.x2c1e()
FoldedUHFFoldedUHF.kmfFoldedUHF.kcellFoldedUHF.ncellsFoldedUHF.kphaseFoldedUHF.CCSD()FoldedUHF.verboseFoldedUHF.max_memoryFoldedUHF.conv_tolFoldedUHF.conv_tol_normtFoldedUHF.max_cycleFoldedUHF.diis_spaceFoldedUHF.diis_start_cycleFoldedUHF.iterative_dampingFoldedUHF.directFoldedUHF.async_ioFoldedUHF.incore_completeFoldedUHF.level_shiftFoldedUHF.frozenFoldedUHF.callbackFoldedUHF.DIISFoldedUHF.QCISD()FoldedUHF.analyze()FoldedUHF.apply()FoldedUHF.as_scanner()FoldedUHF.build()FoldedUHF.callbackFoldedUHF.canonicalize()FoldedUHF.check_convergenceFoldedUHF.check_sanity()FoldedUHF.conv_checkFoldedUHF.conv_tolFoldedUHF.conv_tol_cpscfFoldedUHF.conv_tol_gradFoldedUHF.convert_from_()FoldedUHF.copy()FoldedUHF.dampFoldedUHF.density_fit()FoldedUHF.diisFoldedUHF.diis_dampFoldedUHF.diis_fileFoldedUHF.diis_spaceFoldedUHF.diis_space_rollbackFoldedUHF.diis_start_cycleFoldedUHF.dip_moment()FoldedUHF.direct_scfFoldedUHF.direct_scf_tolFoldedUHF.dispFoldedUHF.do_disp()FoldedUHF.dump_chk()FoldedUHF.dump_flags()FoldedUHF.dump_scf_summary()FoldedUHF.e_totFoldedUHF.eig()FoldedUHF.energy_elec()FoldedUHF.energy_nuc()FoldedUHF.energy_tot()FoldedUHF.from_chk()FoldedUHF.gen_response()FoldedUHF.get_bands()FoldedUHF.get_dispersion()FoldedUHF.get_fock()FoldedUHF.get_grad()FoldedUHF.get_hcore()FoldedUHF.get_init_guess()FoldedUHF.get_j()FoldedUHF.get_jk()FoldedUHF.get_jk_incore()FoldedUHF.get_k()FoldedUHF.get_occ()FoldedUHF.get_ovlp()FoldedUHF.get_rho()FoldedUHF.get_veff()FoldedUHF.init_direct_scf()FoldedUHF.init_guessFoldedUHF.init_guess_breaksymFoldedUHF.init_guess_by_1e()FoldedUHF.init_guess_by_atom()FoldedUHF.init_guess_by_chkfile()FoldedUHF.init_guess_by_huckel()FoldedUHF.init_guess_by_minao()FoldedUHF.init_guess_by_mod_huckel()FoldedUHF.init_guess_by_sap()FoldedUHF.istype()FoldedUHF.jk_method()FoldedUHF.kcellFoldedUHF.kernel()FoldedUHF.kptFoldedUHF.kptsFoldedUHF.level_shiftFoldedUHF.make_rdm1()FoldedUHF.make_rdm2()FoldedUHF.max_cycleFoldedUHF.mix_density_fit()FoldedUHF.molFoldedUHF.mulliken_meta()FoldedUHF.mulliken_meta_spin()FoldedUHF.mulliken_pop()FoldedUHF.mulliken_pop_meta_lowdin_ao()FoldedUHF.ncellsFoldedUHF.nelecFoldedUHF.newton()FoldedUHF.nuc_grad_method()FoldedUHF.optFoldedUHF.pop()FoldedUHF.post_kernel()FoldedUHF.pre_kernel()FoldedUHF.quad_moment()FoldedUHF.remove_soscf()FoldedUHF.reset()FoldedUHF.rs_density_fit()FoldedUHF.run()FoldedUHF.sap_basisFoldedUHF.scf()FoldedUHF.set()FoldedUHF.sfx2c1e()FoldedUHF.spin_square()FoldedUHF.stability()FoldedUHF.stdoutFoldedUHF.to_ghf()FoldedUHF.to_gks()FoldedUHF.to_gpu()FoldedUHF.to_ks()FoldedUHF.to_kscf()FoldedUHF.to_rhf()FoldedUHF.to_rks()FoldedUHF.to_uhf()FoldedUHF.to_uks()FoldedUHF.update()FoldedUHF.update_()FoldedUHF.update_from_chk()FoldedUHF.update_from_chk_()FoldedUHF.verboseFoldedUHF.view()FoldedUHF.x2c()FoldedUHF.x2c1e()
fold_mos()log_error_norms()make_mo_coeff_real()make_mo_coeff_real_2()kpts_to_kmesh()translation_vectors_for_kmesh()get_phase()k2bvk_2d()bvk2k_2d()
- vayesta.core.helper
- vayesta.core.linalg
- vayesta.core.spinalg
- vayesta.core.util
ObjectOptionsBasebrange()deprecated()cache()call_once()with_doc()dot()tril_indices_ndim()einsum()hstack()decompress_axes()AbstractMethodErrorConvergenceErrorOrthonormalityErrorImaginaryPartErrorNotCalculatedErrorenergy_string()time_string()memory_string()timer()log_time()get_used_memory()log_method()getattr_recursive()setattr_recursive()replace_attr()break_into_lines()fix_orbital_sign()split_into_blocks()getif()callif()permutations_with_signs()
- vayesta.core.vlog
NoLoggerLevelRangeFilterLevelIncludeFilterLevelExcludeFilterVFormatterVStreamHandlerVStreamHandler.acquire()VStreamHandler.addFilter()VStreamHandler.close()VStreamHandler.createLock()VStreamHandler.emit()VStreamHandler.filter()VStreamHandler.flush()VStreamHandler.format()VStreamHandler.get_name()VStreamHandler.handle()VStreamHandler.handleError()VStreamHandler.nameVStreamHandler.release()VStreamHandler.removeFilter()VStreamHandler.setFormatter()VStreamHandler.setLevel()VStreamHandler.setStream()VStreamHandler.set_name()VStreamHandler.terminator
VFileHandlerVFileHandler.acquire()VFileHandler.addFilter()VFileHandler.close()VFileHandler.createLock()VFileHandler.emit()VFileHandler.filter()VFileHandler.flush()VFileHandler.format()VFileHandler.get_name()VFileHandler.handle()VFileHandler.handleError()VFileHandler.nameVFileHandler.release()VFileHandler.removeFilter()VFileHandler.setFormatter()VFileHandler.setLevel()VFileHandler.setStream()VFileHandler.set_name()VFileHandler.terminator
get_logname()init_logging()
- Module contents
- Subpackages
- vayesta.dmet
- Submodules
- vayesta.dmet.dmet
OptionsOptions.iao_minaoOptions.dm_with_frozenOptions.maxiterOptions.charge_consistentOptions.max_elec_errOptions.conv_tolOptions.diisOptions.mixing_paramOptions.mixing_variableOptions.oneshotOptions.solver_optionsOptions.asdict()Options.change_dict_defaults()Options.dict_with_defaults()Options.ext_rpa_correctionOptions.get()Options.get_default()Options.get_default_factory()Options.global_frag_chempotOptions.items()Options.keys()Options.match_cluster_fockOptions.replace()Options.screeningOptions.store_erisOptions.symmetry_mf_tolOptions.symmetry_tolOptions.update()Options.values()Options.bath_optionsOptions.bosonic_bath_options
DMETResultsDMETDMET.FragmentDMET.OptionsDMET.e_totDMET.kernel()DMET.calc_electron_number_defect()DMET.update_vcorr()DMET.get_impurity_coeffs()DMET.print_results()DMET.print_clusters()DMET.make_rdm1()DMET.make_rdm2()DMET.get_corrfunc()DMET.brueckner_scmf()DMET.build_bosonic_bath()DMET.build_screened_eris()DMET.build_screened_interactions()DMET.cas_fragmentation()DMET.change_options()DMET.check_fragment_symmetry()DMET.check_solver()DMET.communicate_clusters()DMET.create_invsym_fragments()DMET.create_mirrorsym_fragments()DMET.create_rotsym_fragments()DMET.create_symmetric_fragments()DMET.create_transsym_fragments()DMET.dfDMET.e_mfDMET.e_nonlocalDMET.e_nucDMET.get_atomic_charges()DMET.get_average_cluster_size()DMET.get_cderi()DMET.get_cderi_exspace()DMET.get_corrfunc_mf()DMET.get_dmet_elec_energy()DMET.get_dmet_energy()DMET.get_eris_array()DMET.get_eris_object()DMET.get_exxdiv()DMET.get_fock()DMET.get_fock_for_bath()DMET.get_fock_for_energy()DMET.get_fragment_overlap_norm()DMET.get_fragments()DMET.get_hcore()DMET.get_hcore_for_energy()DMET.get_lo_coeff()DMET.get_max_cluster_size()DMET.get_mean_cluster_size()DMET.get_min_cluster_size()DMET.get_ovlp()DMET.get_ovlp_power()DMET.get_symmetry_child_fragments()DMET.get_symmetry_parent_fragments()DMET.get_veff()DMET.get_veff_for_energy()DMET.has_complete_fragmentation()DMET.has_complete_occupied_fragmentation()DMET.has_complete_virtual_fragmentation()DMET.has_dfDMET.has_exxdivDMET.has_orthonormal_fragmentation()DMET.iao_fragmentation()DMET.iaopao_fragmentation()DMET.init_mf()DMET.is_rhfDMET.is_uhfDMET.loop()DMET.make_rdm1_demo()DMET.make_rdm2_demo()DMET.mo_coeffDMET.mo_coeff_occDMET.mo_coeff_virDMET.mo_energyDMET.mo_energy_occDMET.mo_energy_virDMET.mo_occDMET.molDMET.naoDMET.ncellsDMET.nfragDMET.nmoDMET.noccDMET.nvirDMET.optimize_chempot()DMET.pbc_dimensionDMET.pdmet_scmf()DMET.pop_analysis()DMET.qpewdmet_scmf()DMET.require_complete_fragmentation()DMET.reset()DMET.sao_fragmentation()DMET.set_hcore()DMET.set_ovlp()DMET.set_veff()DMET.site_fragmentation()DMET.spinsymDMET.update_mf()DMET.write_population()
RDMET
- vayesta.dmet.fragment
DMETFragmentExitDMETFragmentDMETFragment.ResultsDMETFragment.kernel()DMETFragment.get_solver_options()DMETFragment.get_dmet_energy_contrib()DMETFragment.get_frag_hl_dm()DMETFragment.get_nelectron_hl()DMETFragment.FlagsDMETFragment.OptionsDMETFragment.add_tsymmetric_fragments()DMETFragment.canonicalize_mo()DMETFragment.change_options()DMETFragment.check_solver()DMETFragment.clusterDMETFragment.contributesDMETFragment.copy()DMETFragment.couple_to_fragment()DMETFragment.couple_to_fragments()DMETFragment.diagonalize_cluster_dm()DMETFragment.get_coeff_env()DMETFragment.get_frag_hamil()DMETFragment.get_fragment_dmet_energy()DMETFragment.get_fragment_mf_energy()DMETFragment.get_fragment_mo_energy()DMETFragment.get_fragment_projector()DMETFragment.get_fragments_with_overlap()DMETFragment.get_local_rpa_correction()DMETFragment.get_mo_occupation()DMETFragment.get_overlap()DMETFragment.get_solver()DMETFragment.get_symmetry_children()DMETFragment.get_symmetry_error()DMETFragment.get_symmetry_generations()DMETFragment.get_symmetry_operation()DMETFragment.get_symmetry_parent()DMETFragment.get_symmetry_tree()DMETFragment.hamilDMETFragment.id_nameDMETFragment.log_info()DMETFragment.loop_symmetry_children()DMETFragment.make_bath()DMETFragment.make_bosonic_bath_target()DMETFragment.make_bosonic_cluster()DMETFragment.make_cluster()DMETFragment.make_counterpoise_mol()DMETFragment.mfDMETFragment.molDMETFragment.n_fragDMETFragment.n_symmetry_childrenDMETFragment.nelectronDMETFragment.plot3d()DMETFragment.pop_analysis()DMETFragment.project_ref_orbitals()DMETFragment.reset()DMETFragment.resultsDMETFragment.symmetry_factorDMETFragment.trimmed_name()
- vayesta.dmet.pdmet
- vayesta.dmet.sdp_sc
- vayesta.dmet.udmet
UDMETUDMET.FragmentUDMET.update_vcorr()UDMET.get_impurity_coeffs()UDMET.OptionsUDMET.brueckner_scmf()UDMET.build_bosonic_bath()UDMET.build_screened_eris()UDMET.build_screened_interactions()UDMET.calc_electron_number_defect()UDMET.cas_fragmentation()UDMET.change_options()UDMET.check_fragment_symmetry()UDMET.check_solver()UDMET.communicate_clusters()UDMET.create_invsym_fragments()UDMET.create_mirrorsym_fragments()UDMET.create_rotsym_fragments()UDMET.create_symmetric_fragments()UDMET.create_transsym_fragments()UDMET.dfUDMET.e_mfUDMET.e_nonlocalUDMET.e_nucUDMET.e_totUDMET.get_atomic_charges()UDMET.get_average_cluster_size()UDMET.get_cderi()UDMET.get_cderi_exspace()UDMET.get_corrfunc()UDMET.get_corrfunc_mf()UDMET.get_dmet_elec_energy()UDMET.get_dmet_energy()UDMET.get_eris_array()UDMET.get_eris_array_uhf()UDMET.get_eris_object()UDMET.get_exxdiv()UDMET.get_fock()UDMET.get_fock_for_bath()UDMET.get_fock_for_energy()UDMET.get_fragment_overlap_norm()UDMET.get_fragments()UDMET.get_hcore()UDMET.get_hcore_for_energy()UDMET.get_lo_coeff()UDMET.get_max_cluster_size()UDMET.get_mean_cluster_size()UDMET.get_min_cluster_size()UDMET.get_ovlp()UDMET.get_ovlp_power()UDMET.get_symmetry_child_fragments()UDMET.get_symmetry_parent_fragments()UDMET.get_veff()UDMET.get_veff_for_energy()UDMET.has_complete_fragmentation()UDMET.has_complete_occupied_fragmentation()UDMET.has_complete_virtual_fragmentation()UDMET.has_dfUDMET.has_exxdivUDMET.has_orthonormal_fragmentation()UDMET.iao_fragmentation()UDMET.iaopao_fragmentation()UDMET.init_mf()UDMET.is_rhfUDMET.is_uhfUDMET.kernel()UDMET.loop()UDMET.make_rdm1()UDMET.make_rdm1_demo()UDMET.make_rdm2()UDMET.make_rdm2_demo()UDMET.mo_coeffUDMET.mo_coeff_occUDMET.mo_coeff_virUDMET.mo_energyUDMET.mo_energy_occUDMET.mo_energy_virUDMET.mo_occUDMET.molUDMET.naoUDMET.ncellsUDMET.nfragUDMET.nmoUDMET.noccUDMET.nvirUDMET.optimize_chempot()UDMET.pbc_dimensionUDMET.pdmet_scmf()UDMET.pop_analysis()UDMET.print_clusters()UDMET.print_results()UDMET.qpewdmet_scmf()UDMET.require_complete_fragmentation()UDMET.reset()UDMET.sao_fragmentation()UDMET.set_hcore()UDMET.set_ovlp()UDMET.set_veff()UDMET.site_fragmentation()UDMET.spinsymUDMET.update_mf()UDMET.write_population()
- vayesta.dmet.ufragment
UDMETFragmentUDMETFragment.set_cas()UDMETFragment.get_frag_hl_dm()UDMETFragment.get_nelectron_hl()UDMETFragment.get_dmet_energy_contrib()UDMETFragment.FlagsUDMETFragment.OptionsUDMETFragment.ResultsUDMETFragment.add_tsymmetric_fragments()UDMETFragment.canonicalize_mo()UDMETFragment.change_options()UDMETFragment.check_solver()UDMETFragment.clusterUDMETFragment.contributesUDMETFragment.copy()UDMETFragment.couple_to_fragment()UDMETFragment.couple_to_fragments()UDMETFragment.diagonalize_cluster_dm()UDMETFragment.get_coeff_env()UDMETFragment.get_frag_hamil()UDMETFragment.get_fragment_dmet_energy()UDMETFragment.get_fragment_mf_energy()UDMETFragment.get_fragment_mo_energy()UDMETFragment.get_fragment_projector()UDMETFragment.get_fragments_with_overlap()UDMETFragment.get_local_rpa_correction()UDMETFragment.get_mo_occupation()UDMETFragment.get_overlap()UDMETFragment.get_solver()UDMETFragment.get_solver_options()UDMETFragment.get_symmetry_children()UDMETFragment.get_symmetry_error()UDMETFragment.get_symmetry_generations()UDMETFragment.get_symmetry_operation()UDMETFragment.get_symmetry_parent()UDMETFragment.get_symmetry_tree()UDMETFragment.hamilUDMETFragment.id_nameUDMETFragment.kernel()UDMETFragment.log_info()UDMETFragment.loop_symmetry_children()UDMETFragment.make_bath()UDMETFragment.make_bosonic_bath_target()UDMETFragment.make_bosonic_cluster()UDMETFragment.make_cluster()UDMETFragment.make_counterpoise_mol()UDMETFragment.mfUDMETFragment.molUDMETFragment.n_fragUDMETFragment.n_symmetry_childrenUDMETFragment.nelectronUDMETFragment.plot3d()UDMETFragment.pop_analysis()UDMETFragment.project_ref_orbitals()UDMETFragment.reset()UDMETFragment.resultsUDMETFragment.symmetry_factorUDMETFragment.trimmed_name()
- vayesta.dmet.updates
- Module contents
- vayesta.edmet
- Submodules
- vayesta.edmet.edmet
OptionsOptions.maxiterOptions.make_dd_momentsOptions.old_sc_conditionOptions.max_bosOptions.occ_proj_kernelOptions.boson_xc_kernelOptions.bosonic_interactionOptions.solverOptions.solver_optionsOptions.asdict()Options.change_dict_defaults()Options.charge_consistentOptions.conv_tolOptions.dict_with_defaults()Options.diisOptions.dm_with_frozenOptions.ext_rpa_correctionOptions.get()Options.get_default()Options.get_default_factory()Options.global_frag_chempotOptions.iao_minaoOptions.items()Options.keys()Options.match_cluster_fockOptions.max_elec_errOptions.mixing_paramOptions.mixing_variableOptions.oneshotOptions.replace()Options.screeningOptions.store_erisOptions.symmetry_mf_tolOptions.symmetry_tolOptions.update()Options.values()Options.bath_optionsOptions.bosonic_bath_options
EDMETResultsEDMETEDMET.FragmentEDMET.OptionsEDMET.with_dfEDMET.epsEDMET.e_nonlocalEDMET.check_solver()EDMET.kernel()EDMET.set_up_fragments()EDMET.calc_electron_number_defect()EDMET.get_updated_correlation_kernel()EDMET.improve_nl_energy()EDMET.run_exact_full_ac()EDMET.brueckner_scmf()EDMET.build_bosonic_bath()EDMET.build_screened_eris()EDMET.build_screened_interactions()EDMET.cas_fragmentation()EDMET.change_options()EDMET.check_fragment_symmetry()EDMET.communicate_clusters()EDMET.create_invsym_fragments()EDMET.create_mirrorsym_fragments()EDMET.create_rotsym_fragments()EDMET.create_symmetric_fragments()EDMET.create_transsym_fragments()EDMET.dfEDMET.e_mfEDMET.e_nucEDMET.e_totEDMET.get_atomic_charges()EDMET.get_average_cluster_size()EDMET.get_cderi()EDMET.get_cderi_exspace()EDMET.get_corrfunc()EDMET.get_corrfunc_mf()EDMET.get_dmet_elec_energy()EDMET.get_dmet_energy()EDMET.get_eris_array()EDMET.get_eris_object()EDMET.get_exxdiv()EDMET.get_fock()EDMET.get_fock_for_bath()EDMET.get_fock_for_energy()EDMET.get_fragment_overlap_norm()EDMET.get_fragments()EDMET.get_hcore()EDMET.get_hcore_for_energy()EDMET.get_impurity_coeffs()EDMET.get_lo_coeff()EDMET.get_max_cluster_size()EDMET.get_mean_cluster_size()EDMET.get_min_cluster_size()EDMET.get_ovlp()EDMET.get_ovlp_power()EDMET.get_symmetry_child_fragments()EDMET.get_symmetry_parent_fragments()EDMET.get_veff()EDMET.get_veff_for_energy()EDMET.has_complete_fragmentation()EDMET.has_complete_occupied_fragmentation()EDMET.has_complete_virtual_fragmentation()EDMET.has_dfEDMET.has_exxdivEDMET.has_orthonormal_fragmentation()EDMET.iao_fragmentation()EDMET.iaopao_fragmentation()EDMET.init_mf()EDMET.is_rhfEDMET.is_uhfEDMET.loop()EDMET.make_rdm1()EDMET.make_rdm1_demo()EDMET.make_rdm2()EDMET.make_rdm2_demo()EDMET.mo_coeffEDMET.mo_coeff_occEDMET.mo_coeff_virEDMET.mo_energyEDMET.mo_energy_occEDMET.mo_energy_virEDMET.mo_occEDMET.molEDMET.naoEDMET.ncellsEDMET.nfragEDMET.nmoEDMET.noccEDMET.nvirEDMET.optimize_chempot()EDMET.pbc_dimensionEDMET.pdmet_scmf()EDMET.pop_analysis()EDMET.print_clusters()EDMET.print_results()EDMET.qpewdmet_scmf()EDMET.require_complete_fragmentation()EDMET.reset()EDMET.sao_fragmentation()EDMET.set_hcore()EDMET.set_ovlp()EDMET.set_veff()EDMET.site_fragmentation()EDMET.spinsymEDMET.update_mf()EDMET.update_vcorr()EDMET.write_population()
REDMET
- vayesta.edmet.fragment
EDMETFragmentExitOptionsOptions.make_dd_momentsOptions.old_sc_conditionOptions.max_bosOptions.occ_proj_kernelOptions.boson_xc_kernelOptions.bosonic_interactionOptions.asdict()Options.auxiliaryOptions.bath_optionsOptions.bosonic_bath_optionsOptions.change_dict_defaults()Options.dict_with_defaults()Options.dm_with_frozenOptions.get()Options.get_default()Options.get_default_factory()Options.items()Options.keys()Options.match_cluster_fockOptions.replace()Options.screeningOptions.solver_optionsOptions.store_erisOptions.sym_factorOptions.update()Options.values()Options.coupled_fragments
EDMETFragmentEDMETFragment.OptionsEDMETFragment.ResultsEDMETFragment.ov_activeEDMETFragment.ov_active_totEDMETFragment.ov_mfEDMETFragment.nbosEDMETFragment.r_bosEDMETFragment.r_bos_aoEDMETFragment.r_ao_bosEDMETFragment.energy_couplingsEDMETFragment.check_solver()EDMETFragment.get_fock()EDMETFragment.get_co_active()EDMETFragment.get_cv_active()EDMETFragment.get_rot_to_mf_ov()EDMETFragment.get_fragment_projector_ov()EDMETFragment.set_up_fermionic_bath()EDMETFragment.define_bosons()EDMETFragment.construct_boson_hamil()EDMETFragment.store_cluster_rpa()EDMETFragment.get_eri_couplings()EDMETFragment.conv_to_aos()EDMETFragment.get_xc_couplings()EDMETFragment.get_loc_eps()EDMETFragment.proj_hamil_qba()EDMETFragment.check_qba_approx()EDMETFragment.get_rbos_split()EDMETFragment.kernel()EDMETFragment.get_solver_options()EDMETFragment.get_edmet_energy_contrib()EDMETFragment.construct_correlation_kernel_contrib()EDMETFragment.get_correlation_kernel_contrib()EDMETFragment.get_composite_moments()EDMETFragment.get_rot_ov_frag()EDMETFragment.calc_exact_ac()EDMETFragment.test_total_rpa_energy()EDMETFragment.ov_active_abEDMETFragment.nocc_abEDMETFragment.nclus_abEDMETFragment.nvir_abEDMETFragment.FlagsEDMETFragment.add_tsymmetric_fragments()EDMETFragment.canonicalize_mo()EDMETFragment.change_options()EDMETFragment.clusterEDMETFragment.contributesEDMETFragment.copy()EDMETFragment.couple_to_fragment()EDMETFragment.couple_to_fragments()EDMETFragment.diagonalize_cluster_dm()EDMETFragment.get_coeff_env()EDMETFragment.get_dmet_energy_contrib()EDMETFragment.get_frag_hamil()EDMETFragment.get_frag_hl_dm()EDMETFragment.get_fragment_dmet_energy()EDMETFragment.get_fragment_mf_energy()EDMETFragment.get_fragment_mo_energy()EDMETFragment.get_fragment_projector()EDMETFragment.get_fragments_with_overlap()EDMETFragment.get_local_rpa_correction()EDMETFragment.get_mo_occupation()EDMETFragment.get_nelectron_hl()EDMETFragment.get_overlap()EDMETFragment.get_solver()EDMETFragment.get_symmetry_children()EDMETFragment.get_symmetry_error()EDMETFragment.get_symmetry_generations()EDMETFragment.get_symmetry_operation()EDMETFragment.get_symmetry_parent()EDMETFragment.get_symmetry_tree()EDMETFragment.hamilEDMETFragment.id_nameEDMETFragment.log_info()EDMETFragment.loop_symmetry_children()EDMETFragment.make_bath()EDMETFragment.make_bosonic_bath_target()EDMETFragment.make_bosonic_cluster()EDMETFragment.make_cluster()EDMETFragment.make_counterpoise_mol()EDMETFragment.mfEDMETFragment.molEDMETFragment.n_fragEDMETFragment.n_symmetry_childrenEDMETFragment.nelectronEDMETFragment.plot3d()EDMETFragment.pop_analysis()EDMETFragment.project_ref_orbitals()EDMETFragment.reset()EDMETFragment.resultsEDMETFragment.split_ov_spin_components()EDMETFragment.symmetry_factorEDMETFragment.trimmed_name()
bogoliubov_decouple()
- vayesta.edmet.uedmet
UEDMETUEDMET.epsUEDMET.FragmentUEDMET.OptionsUEDMET.brueckner_scmf()UEDMET.build_bosonic_bath()UEDMET.build_screened_eris()UEDMET.build_screened_interactions()UEDMET.calc_electron_number_defect()UEDMET.cas_fragmentation()UEDMET.change_options()UEDMET.check_fragment_symmetry()UEDMET.check_solver()UEDMET.communicate_clusters()UEDMET.create_invsym_fragments()UEDMET.create_mirrorsym_fragments()UEDMET.create_rotsym_fragments()UEDMET.create_symmetric_fragments()UEDMET.create_transsym_fragments()UEDMET.dfUEDMET.e_mfUEDMET.e_nonlocalUEDMET.e_nucUEDMET.e_totUEDMET.get_atomic_charges()UEDMET.get_average_cluster_size()UEDMET.get_cderi()UEDMET.get_cderi_exspace()UEDMET.get_corrfunc()UEDMET.get_corrfunc_mf()UEDMET.get_dmet_elec_energy()UEDMET.get_dmet_energy()UEDMET.get_eris_array()UEDMET.get_eris_array_uhf()UEDMET.get_eris_object()UEDMET.get_exxdiv()UEDMET.get_fock()UEDMET.get_fock_for_bath()UEDMET.get_fock_for_energy()UEDMET.get_fragment_overlap_norm()UEDMET.get_fragments()UEDMET.get_hcore()UEDMET.get_hcore_for_energy()UEDMET.get_impurity_coeffs()UEDMET.get_lo_coeff()UEDMET.get_max_cluster_size()UEDMET.get_mean_cluster_size()UEDMET.get_min_cluster_size()UEDMET.get_ovlp()UEDMET.get_ovlp_power()UEDMET.get_symmetry_child_fragments()UEDMET.get_symmetry_parent_fragments()UEDMET.get_updated_correlation_kernel()UEDMET.get_veff()UEDMET.get_veff_for_energy()UEDMET.has_complete_fragmentation()UEDMET.has_complete_occupied_fragmentation()UEDMET.has_complete_virtual_fragmentation()UEDMET.has_dfUEDMET.has_exxdivUEDMET.has_orthonormal_fragmentation()UEDMET.iao_fragmentation()UEDMET.iaopao_fragmentation()UEDMET.improve_nl_energy()UEDMET.init_mf()UEDMET.is_rhfUEDMET.is_uhfUEDMET.kernel()UEDMET.loop()UEDMET.make_rdm1()UEDMET.make_rdm1_demo()UEDMET.make_rdm2()UEDMET.make_rdm2_demo()UEDMET.mo_coeffUEDMET.mo_coeff_occUEDMET.mo_coeff_virUEDMET.mo_energyUEDMET.mo_energy_occUEDMET.mo_energy_virUEDMET.mo_occUEDMET.molUEDMET.naoUEDMET.ncellsUEDMET.nfragUEDMET.nmoUEDMET.noccUEDMET.nvirUEDMET.optimize_chempot()UEDMET.pbc_dimensionUEDMET.pdmet_scmf()UEDMET.pop_analysis()UEDMET.print_clusters()UEDMET.print_results()UEDMET.qpewdmet_scmf()UEDMET.require_complete_fragmentation()UEDMET.reset()UEDMET.run_exact_full_ac()UEDMET.sao_fragmentation()UEDMET.set_hcore()UEDMET.set_ovlp()UEDMET.set_up_fragments()UEDMET.set_veff()UEDMET.site_fragmentation()UEDMET.spinsymUEDMET.update_mf()UEDMET.update_vcorr()UEDMET.with_dfUEDMET.write_population()
- vayesta.edmet.ufragment
UEDMETFragmentUEDMETFragment.ov_activeUEDMETFragment.ov_active_totUEDMETFragment.ov_mfUEDMETFragment.r_bos_aoUEDMETFragment.get_fock()UEDMETFragment.get_co_active()UEDMETFragment.get_cv_active()UEDMETFragment.get_rot_to_mf_ov()UEDMETFragment.get_fragment_projector_ov()UEDMETFragment.conv_to_aos()UEDMETFragment.get_eri_couplings()UEDMETFragment.get_rbos_split()UEDMETFragment.get_rot_ov_frag()UEDMETFragment.get_correlation_kernel_contrib()UEDMETFragment.FlagsUEDMETFragment.OptionsUEDMETFragment.ResultsUEDMETFragment.add_tsymmetric_fragments()UEDMETFragment.calc_exact_ac()UEDMETFragment.canonicalize_mo()UEDMETFragment.change_options()UEDMETFragment.check_qba_approx()UEDMETFragment.check_solver()UEDMETFragment.clusterUEDMETFragment.construct_boson_hamil()UEDMETFragment.construct_correlation_kernel_contrib()UEDMETFragment.contributesUEDMETFragment.copy()UEDMETFragment.couple_to_fragment()UEDMETFragment.couple_to_fragments()UEDMETFragment.define_bosons()UEDMETFragment.diagonalize_cluster_dm()UEDMETFragment.energy_couplingsUEDMETFragment.get_coeff_env()UEDMETFragment.get_composite_moments()UEDMETFragment.get_dmet_energy_contrib()UEDMETFragment.get_edmet_energy_contrib()UEDMETFragment.get_frag_hamil()UEDMETFragment.get_frag_hl_dm()UEDMETFragment.get_fragment_dmet_energy()UEDMETFragment.get_fragment_mf_energy()UEDMETFragment.get_fragment_mo_energy()UEDMETFragment.get_fragment_projector()UEDMETFragment.get_fragments_with_overlap()UEDMETFragment.get_loc_eps()UEDMETFragment.get_local_rpa_correction()UEDMETFragment.get_mo_occupation()UEDMETFragment.get_nelectron_hl()UEDMETFragment.get_overlap()UEDMETFragment.get_solver()UEDMETFragment.get_solver_options()UEDMETFragment.get_symmetry_children()UEDMETFragment.get_symmetry_error()UEDMETFragment.get_symmetry_generations()UEDMETFragment.get_symmetry_operation()UEDMETFragment.get_symmetry_parent()UEDMETFragment.get_symmetry_tree()UEDMETFragment.get_xc_couplings()UEDMETFragment.hamilUEDMETFragment.id_nameUEDMETFragment.kernel()UEDMETFragment.log_info()UEDMETFragment.loop_symmetry_children()UEDMETFragment.make_bath()UEDMETFragment.make_bosonic_bath_target()UEDMETFragment.make_bosonic_cluster()UEDMETFragment.make_cluster()UEDMETFragment.make_counterpoise_mol()UEDMETFragment.mfUEDMETFragment.molUEDMETFragment.n_fragUEDMETFragment.n_symmetry_childrenUEDMETFragment.nbosUEDMETFragment.nclus_abUEDMETFragment.nelectronUEDMETFragment.nocc_abUEDMETFragment.nvir_abUEDMETFragment.ov_active_abUEDMETFragment.plot3d()UEDMETFragment.pop_analysis()UEDMETFragment.proj_hamil_qba()UEDMETFragment.project_ref_orbitals()UEDMETFragment.r_ao_bosUEDMETFragment.r_bosUEDMETFragment.reset()UEDMETFragment.resultsUEDMETFragment.set_cas()UEDMETFragment.set_up_fermionic_bath()UEDMETFragment.split_ov_spin_components()UEDMETFragment.store_cluster_rpa()UEDMETFragment.symmetry_factorUEDMETFragment.test_total_rpa_energy()UEDMETFragment.trimmed_name()
- Module contents
- vayesta.ewf
- Submodules
- vayesta.ewf.ewf
OptionsOptions.iao_minaoOptions.bath_optionsOptions.project_erisOptions.project_init_guessOptions.energy_functionalOptions.calc_e_wf_corrOptions.calc_e_dm_corrOptions.t_as_lambdaOptions.store_wf_typeOptions.bsse_correctionOptions.bsse_rmaxOptions.nelectron_targetOptions.sc_modeOptions.coupled_iterationsOptions.asdict()Options.change_dict_defaults()Options.dict_with_defaults()Options.dm_with_frozenOptions.ext_rpa_correctionOptions.get()Options.get_default()Options.get_default_factory()Options.global_frag_chempotOptions.items()Options.keys()Options.match_cluster_fockOptions.replace()Options.screeningOptions.store_erisOptions.symmetry_mf_tolOptions.symmetry_tolOptions.update()Options.values()Options.bosonic_bath_optionsOptions.solver_options
EWFEWF.FragmentEWF.OptionsEWF.fragmentation()EWF.tailor_all_fragments()EWF.kernel()EWF.get_global_t1()EWF.get_global_t2()EWF.get_global_l1()EWF.get_global_l2()EWF.t1_diagnostic()EWF.make_rdm1()EWF.make_rdm2()EWF.get_e_corr()EWF.get_wf_corr_energy()EWF.get_dm_corr_energy()EWF.get_dm_corr_energy_e1()EWF.get_dm_corr_energy_e2()EWF.get_ccsd_corr_energy()EWF.e_totEWF.get_wf_energy()EWF.get_dm_energy()EWF.get_ccsd_energy()EWF.get_fbc_energy()EWF.get_intercluster_mp2_energy()EWF.brueckner_scmf()EWF.build_bosonic_bath()EWF.build_screened_eris()EWF.build_screened_interactions()EWF.cas_fragmentation()EWF.change_options()EWF.check_fragment_symmetry()EWF.check_solver()EWF.communicate_clusters()EWF.create_invsym_fragments()EWF.create_mirrorsym_fragments()EWF.create_rotsym_fragments()EWF.create_symmetric_fragments()EWF.create_transsym_fragments()EWF.dfEWF.e_mfEWF.e_nonlocalEWF.e_nucEWF.get_atomic_charges()EWF.get_average_cluster_size()EWF.get_cderi()EWF.get_cderi_exspace()EWF.get_corrfunc()EWF.get_corrfunc_mf()EWF.get_dmet_elec_energy()EWF.get_dmet_energy()EWF.get_eris_array()EWF.get_eris_object()EWF.get_exxdiv()EWF.get_fock()EWF.get_fock_for_bath()EWF.get_fock_for_energy()EWF.get_fragment_overlap_norm()EWF.get_fragments()EWF.get_hcore()EWF.get_hcore_for_energy()EWF.get_lo_coeff()EWF.get_max_cluster_size()EWF.get_mean_cluster_size()EWF.get_min_cluster_size()EWF.get_ovlp()EWF.get_ovlp_power()EWF.get_symmetry_child_fragments()EWF.get_symmetry_parent_fragments()EWF.get_veff()EWF.get_veff_for_energy()EWF.has_complete_fragmentation()EWF.has_complete_occupied_fragmentation()EWF.has_complete_virtual_fragmentation()EWF.has_dfEWF.has_exxdivEWF.has_orthonormal_fragmentation()EWF.iao_fragmentation()EWF.iaopao_fragmentation()EWF.init_mf()EWF.is_rhfEWF.is_uhfEWF.loop()EWF.make_rdm1_demo()EWF.make_rdm2_demo()EWF.mo_coeffEWF.mo_coeff_occEWF.mo_coeff_virEWF.mo_energyEWF.mo_energy_occEWF.mo_energy_virEWF.mo_occEWF.molEWF.naoEWF.ncellsEWF.nfragEWF.nmoEWF.noccEWF.nvirEWF.optimize_chempot()EWF.pbc_dimensionEWF.pdmet_scmf()EWF.pop_analysis()EWF.qpewdmet_scmf()EWF.require_complete_fragmentation()EWF.reset()EWF.sao_fragmentation()EWF.set_hcore()EWF.set_ovlp()EWF.set_veff()EWF.site_fragmentation()EWF.spinsymEWF.update_mf()EWF.write_population()
REWF
- vayesta.ewf.fragment
get_fragment_mpi_rank()OptionsOptions.t_as_lambdaOptions.bsse_correctionOptions.bsse_rmaxOptions.sc_modeOptions.nelectron_targetOptions.nelectron_target_atolOptions.nelectron_target_rtolOptions.calc_e_wf_corrOptions.calc_e_dm_corrOptions.store_wf_typeOptions.wf_factorOptions.c_cas_occOptions.c_cas_virOptions.tcc_fci_optsOptions.asdict()Options.auxiliaryOptions.bath_optionsOptions.bosonic_bath_optionsOptions.change_dict_defaults()Options.dict_with_defaults()Options.dm_with_frozenOptions.get()Options.get_default()Options.get_default_factory()Options.items()Options.keys()Options.match_cluster_fockOptions.replace()Options.screeningOptions.solver_optionsOptions.store_erisOptions.sym_factorOptions.update()Options.values()Options.coupled_fragments
FragmentFragment.OptionsFragment.FlagsFragment.ResultsFragment.set_cas()Fragment.add_external_corrections()Fragment.clear_external_corrections()Fragment.get_init_guess()Fragment.kernel()Fragment.get_solver_options()Fragment.get_fragment_energy()Fragment.make_fragment_dm1()Fragment.make_fragment_dm2cumulant()Fragment.make_fragment_dm2cumulant_energy()Fragment.get_fragment_bsse()Fragment.counterpoise_calculation()Fragment.add_tsymmetric_fragments()Fragment.canonicalize_mo()Fragment.change_options()Fragment.check_solver()Fragment.clusterFragment.contributesFragment.copy()Fragment.couple_to_fragment()Fragment.couple_to_fragments()Fragment.diagonalize_cluster_dm()Fragment.get_coeff_env()Fragment.get_frag_hamil()Fragment.get_fragment_dmet_energy()Fragment.get_fragment_mf_energy()Fragment.get_fragment_mo_energy()Fragment.get_fragment_projector()Fragment.get_fragments_with_overlap()Fragment.get_local_rpa_correction()Fragment.get_mo_occupation()Fragment.get_overlap()Fragment.get_solver()Fragment.get_symmetry_children()Fragment.get_symmetry_error()Fragment.get_symmetry_generations()Fragment.get_symmetry_operation()Fragment.get_symmetry_parent()Fragment.get_symmetry_tree()Fragment.hamilFragment.id_nameFragment.log_info()Fragment.loop_symmetry_children()Fragment.make_bath()Fragment.make_bosonic_bath_target()Fragment.make_bosonic_cluster()Fragment.make_cluster()Fragment.make_counterpoise_mol()Fragment.mfFragment.molFragment.n_fragFragment.n_symmetry_childrenFragment.nelectronFragment.plot3d()Fragment.pop_analysis()Fragment.project_ref_orbitals()Fragment.reset()Fragment.resultsFragment.symmetry_factorFragment.trimmed_name()
- vayesta.ewf.helper
- vayesta.ewf.uewf
UEWFUEWF.FragmentUEWF.get_global_t1()UEWF.get_global_t2()UEWF.t1_diagnostic()UEWF.d1_diagnostic()UEWF.get_intercluster_mp2_energy()UEWF.OptionsUEWF.brueckner_scmf()UEWF.build_bosonic_bath()UEWF.build_screened_eris()UEWF.build_screened_interactions()UEWF.cas_fragmentation()UEWF.change_options()UEWF.check_fragment_symmetry()UEWF.check_solver()UEWF.communicate_clusters()UEWF.create_invsym_fragments()UEWF.create_mirrorsym_fragments()UEWF.create_rotsym_fragments()UEWF.create_symmetric_fragments()UEWF.create_transsym_fragments()UEWF.dfUEWF.e_mfUEWF.e_nonlocalUEWF.e_nucUEWF.e_totUEWF.fragmentation()UEWF.get_atomic_charges()UEWF.get_average_cluster_size()UEWF.get_ccsd_corr_energy()UEWF.get_ccsd_energy()UEWF.get_cderi()UEWF.get_cderi_exspace()UEWF.get_corrfunc()UEWF.get_corrfunc_mf()UEWF.get_dm_corr_energy()UEWF.get_dm_corr_energy_e1()UEWF.get_dm_corr_energy_e2()UEWF.get_dm_energy()UEWF.get_dmet_elec_energy()UEWF.get_dmet_energy()UEWF.get_e_corr()UEWF.get_eris_array()UEWF.get_eris_array_uhf()UEWF.get_eris_object()UEWF.get_exxdiv()UEWF.get_fbc_energy()UEWF.get_fock()UEWF.get_fock_for_bath()UEWF.get_fock_for_energy()UEWF.get_fragment_overlap_norm()UEWF.get_fragments()UEWF.get_global_l1()UEWF.get_global_l2()UEWF.get_hcore()UEWF.get_hcore_for_energy()UEWF.get_lo_coeff()UEWF.get_max_cluster_size()UEWF.get_mean_cluster_size()UEWF.get_min_cluster_size()UEWF.get_ovlp()UEWF.get_ovlp_power()UEWF.get_symmetry_child_fragments()UEWF.get_symmetry_parent_fragments()UEWF.get_veff()UEWF.get_veff_for_energy()UEWF.get_wf_corr_energy()UEWF.get_wf_energy()UEWF.has_complete_fragmentation()UEWF.has_complete_occupied_fragmentation()UEWF.has_complete_virtual_fragmentation()UEWF.has_dfUEWF.has_exxdivUEWF.has_orthonormal_fragmentation()UEWF.iao_fragmentation()UEWF.iaopao_fragmentation()UEWF.init_mf()UEWF.is_rhfUEWF.is_uhfUEWF.kernel()UEWF.loop()UEWF.make_rdm1()UEWF.make_rdm1_demo()UEWF.make_rdm2()UEWF.make_rdm2_demo()UEWF.mo_coeffUEWF.mo_coeff_occUEWF.mo_coeff_virUEWF.mo_energyUEWF.mo_energy_occUEWF.mo_energy_virUEWF.mo_occUEWF.molUEWF.naoUEWF.ncellsUEWF.nfragUEWF.nmoUEWF.noccUEWF.nvirUEWF.optimize_chempot()UEWF.pbc_dimensionUEWF.pdmet_scmf()UEWF.pop_analysis()UEWF.qpewdmet_scmf()UEWF.require_complete_fragmentation()UEWF.reset()UEWF.sao_fragmentation()UEWF.set_hcore()UEWF.set_ovlp()UEWF.set_veff()UEWF.site_fragmentation()UEWF.spinsymUEWF.tailor_all_fragments()UEWF.update_mf()UEWF.write_population()
- vayesta.ewf.ufragment
FragmentFragment.set_cas()Fragment.get_fragment_energy()Fragment.make_fragment_dm2cumulant()Fragment.make_fragment_dm2cumulant_energy()Fragment.FlagsFragment.OptionsFragment.ResultsFragment.add_external_corrections()Fragment.add_tsymmetric_fragments()Fragment.canonicalize_mo()Fragment.change_options()Fragment.check_solver()Fragment.clear_external_corrections()Fragment.clusterFragment.contributesFragment.copy()Fragment.counterpoise_calculation()Fragment.couple_to_fragment()Fragment.couple_to_fragments()Fragment.diagonalize_cluster_dm()Fragment.get_coeff_env()Fragment.get_frag_hamil()Fragment.get_fragment_bsse()Fragment.get_fragment_dmet_energy()Fragment.get_fragment_mf_energy()Fragment.get_fragment_mo_energy()Fragment.get_fragment_projector()Fragment.get_fragments_with_overlap()Fragment.get_init_guess()Fragment.get_local_rpa_correction()Fragment.get_mo_occupation()Fragment.get_overlap()Fragment.get_solver()Fragment.get_solver_options()Fragment.get_symmetry_children()Fragment.get_symmetry_error()Fragment.get_symmetry_generations()Fragment.get_symmetry_operation()Fragment.get_symmetry_parent()Fragment.get_symmetry_tree()Fragment.hamilFragment.id_nameFragment.kernel()Fragment.log_info()Fragment.loop_symmetry_children()Fragment.make_bath()Fragment.make_bosonic_bath_target()Fragment.make_bosonic_cluster()Fragment.make_cluster()Fragment.make_counterpoise_mol()Fragment.make_fragment_dm1()Fragment.mfFragment.molFragment.n_fragFragment.n_symmetry_childrenFragment.nelectronFragment.plot3d()Fragment.pop_analysis()Fragment.project_ref_orbitals()Fragment.reset()Fragment.resultsFragment.symmetry_factorFragment.trimmed_name()
- Module contents
- vayesta.lattmod
- Submodules
- vayesta.lattmod.bethe
- vayesta.lattmod.latt
LatticeMoleLatticeMole.nelectronLatticeMole.spinLatticeMole.incore_anywayLatticeMole.natmLatticeMole.nao_nr()LatticeMole.ao_labels()LatticeMole.atom_symbol()LatticeMole.atom_pure_symbol()LatticeMole.search_ao_label()LatticeMole.GvLatticeMole.ao_locLatticeMole.ao_loc_2c()LatticeMole.ao_loc_nr()LatticeMole.ao_rotation_matrix()LatticeMole.aoslice_2c_by_atom()LatticeMole.aoslice_by_atom()LatticeMole.aoslice_nr_by_atom()LatticeMole.apply()LatticeMole.atom_charge()LatticeMole.atom_charges()LatticeMole.atom_coord()LatticeMole.atom_coords()LatticeMole.atom_mass_list()LatticeMole.atom_nelec_core()LatticeMole.atom_nshells()LatticeMole.atom_shell_ids()LatticeMole.bas_angular()LatticeMole.bas_atom()LatticeMole.bas_coord()LatticeMole.bas_ctr_coeff()LatticeMole.bas_exp()LatticeMole.bas_exps()LatticeMole.bas_kappa()LatticeMole.bas_len_cart()LatticeMole.bas_len_spinor()LatticeMole.bas_nctr()LatticeMole.bas_nprim()LatticeMole.bas_rcut()LatticeMole.build()LatticeMole.build_lattice_symmetry()LatticeMole.cartLatticeMole.cart2sph_coeff()LatticeMole.cart_labels()LatticeMole.chargeLatticeMole.check_sanity()LatticeMole.condense_to_shell()LatticeMole.copy()LatticeMole.cutoff_to_mesh()LatticeMole.decontract_basis()LatticeMole.drop_exponentLatticeMole.dump_input()LatticeMole.dumps()LatticeMole.elementsLatticeMole.energy_nuc()LatticeMole.enucLatticeMole.etbs()LatticeMole.eval_ao()LatticeMole.eval_gto()LatticeMole.ew_cutLatticeMole.ew_etaLatticeMole.ewald()LatticeMole.exp_to_discardLatticeMole.expand_etb()LatticeMole.expand_etbs()LatticeMole.format_atom()LatticeMole.format_basis()LatticeMole.format_ecp()LatticeMole.format_pseudo()LatticeMole.from_ase()LatticeMole.gen_uniform_grids()LatticeMole.get_Gv()LatticeMole.get_Gv_weights()LatticeMole.get_SI()LatticeMole.get_abs_kpts()LatticeMole.get_ao_indices()LatticeMole.get_bounding_sphere()LatticeMole.get_enuc()LatticeMole.get_ewald_params()LatticeMole.get_kpts()LatticeMole.get_lattice_Ls()LatticeMole.get_nimgs()LatticeMole.get_overlap_cond()LatticeMole.get_scaled_atom_coords()LatticeMole.get_scaled_kpts()LatticeMole.get_uniform_grids()LatticeMole.gsLatticeMole.gto_norm()LatticeMole.hLatticeMole.has_ecp()LatticeMole.has_ecp_soc()LatticeMole.intor()LatticeMole.intor_asymmetric()LatticeMole.intor_by_shell()LatticeMole.intor_symmetric()LatticeMole.kernel()LatticeMole.lattice_vectors()LatticeMole.loads()LatticeMole.loads_()LatticeMole.make_atm_env()LatticeMole.make_bas_env()LatticeMole.make_ecp_env()LatticeMole.make_env()LatticeMole.make_kpts()LatticeMole.max_memoryLatticeMole.meshLatticeMole.msLatticeMole.multiplicityLatticeMole.naoLatticeMole.nao_2c()LatticeMole.nao_2c_range()LatticeMole.nao_cart()LatticeMole.nao_nr_range()LatticeMole.nbasLatticeMole.nelecLatticeMole.nimgsLatticeMole.npgto_nr()LatticeMole.offset_2c_by_atom()LatticeMole.offset_ao_by_atom()LatticeMole.offset_nr_by_atom()LatticeMole.omegaLatticeMole.outputLatticeMole.pack()LatticeMole.pbc_eval_ao()LatticeMole.pbc_eval_gto()LatticeMole.pbc_intor()LatticeMole.post_kernel()LatticeMole.pre_kernel()LatticeMole.precisionLatticeMole.rcutLatticeMole.rcut_by_shells()LatticeMole.reciprocal_vectors()LatticeMole.run()LatticeMole.search_ao_nr()LatticeMole.search_ao_r()LatticeMole.search_shell_id()LatticeMole.set()LatticeMole.set_common_orig()LatticeMole.set_common_orig_()LatticeMole.set_common_origin()LatticeMole.set_common_origin_()LatticeMole.set_f12_zeta()LatticeMole.set_geom_()LatticeMole.set_nuc_mod()LatticeMole.set_nuc_mod_()LatticeMole.set_range_coulomb()LatticeMole.set_range_coulomb_()LatticeMole.set_rinv_orig()LatticeMole.set_rinv_orig_()LatticeMole.set_rinv_origin()LatticeMole.set_rinv_origin_()LatticeMole.set_rinv_zeta()LatticeMole.set_rinv_zeta_()LatticeMole.sph2spinor_coeff()LatticeMole.sph_labels()LatticeMole.spheric_labels()LatticeMole.spinor_labels()LatticeMole.stdoutLatticeMole.symmetrize_mesh()LatticeMole.symmetryLatticeMole.symmetry_subgroupLatticeMole.time_reversal_map()LatticeMole.tmap()LatticeMole.to_mol()LatticeMole.to_uncontracted_cartesian_basis()LatticeMole.tot_electrons()LatticeMole.unitLatticeMole.unpack()LatticeMole.unpack_()LatticeMole.update()LatticeMole.update_from_chk()LatticeMole.verboseLatticeMole.view()LatticeMole.volLatticeMole.with_common_orig()LatticeMole.with_common_origin()LatticeMole.with_integral_screen()LatticeMole.with_long_range_coulomb()LatticeMole.with_range_coulomb()LatticeMole.with_rinv_as_nucleus()LatticeMole.with_rinv_at_nucleus()LatticeMole.with_rinv_orig()LatticeMole.with_rinv_origin()LatticeMole.with_rinv_zeta()LatticeMole.with_short_range_coulomb()
HubbardHubbard.aoslice_by_atom()Hubbard.ao2mo()Hubbard.GvHubbard.ao_labels()Hubbard.ao_locHubbard.ao_loc_2c()Hubbard.ao_loc_nr()Hubbard.ao_rotation_matrix()Hubbard.aoslice_2c_by_atom()Hubbard.aoslice_nr_by_atom()Hubbard.apply()Hubbard.atom_charge()Hubbard.atom_charges()Hubbard.atom_coord()Hubbard.atom_coords()Hubbard.atom_mass_list()Hubbard.atom_nelec_core()Hubbard.atom_nshells()Hubbard.atom_pure_symbol()Hubbard.atom_shell_ids()Hubbard.atom_symbol()Hubbard.bas_angular()Hubbard.bas_atom()Hubbard.bas_coord()Hubbard.bas_ctr_coeff()Hubbard.bas_exp()Hubbard.bas_exps()Hubbard.bas_kappa()Hubbard.bas_len_cart()Hubbard.bas_len_spinor()Hubbard.bas_nctr()Hubbard.bas_nprim()Hubbard.bas_rcut()Hubbard.build()Hubbard.build_lattice_symmetry()Hubbard.cartHubbard.cart2sph_coeff()Hubbard.cart_labels()Hubbard.chargeHubbard.check_sanity()Hubbard.condense_to_shell()Hubbard.copy()Hubbard.cutoff_to_mesh()Hubbard.decontract_basis()Hubbard.drop_exponentHubbard.dump_input()Hubbard.dumps()Hubbard.elementsHubbard.energy_nuc()Hubbard.enucHubbard.etbs()Hubbard.eval_ao()Hubbard.eval_gto()Hubbard.ew_cutHubbard.ew_etaHubbard.ewald()Hubbard.exp_to_discardHubbard.expand_etb()Hubbard.expand_etbs()Hubbard.format_atom()Hubbard.format_basis()Hubbard.format_ecp()Hubbard.format_pseudo()Hubbard.from_ase()Hubbard.gen_uniform_grids()Hubbard.get_Gv()Hubbard.get_Gv_weights()Hubbard.get_SI()Hubbard.get_abs_kpts()Hubbard.get_ao_indices()Hubbard.get_bounding_sphere()Hubbard.get_enuc()Hubbard.get_ewald_params()Hubbard.get_kpts()Hubbard.get_lattice_Ls()Hubbard.get_nimgs()Hubbard.get_overlap_cond()Hubbard.get_scaled_atom_coords()Hubbard.get_scaled_kpts()Hubbard.get_uniform_grids()Hubbard.gsHubbard.gto_norm()Hubbard.hHubbard.has_ecp()Hubbard.has_ecp_soc()Hubbard.incore_anywayHubbard.intor()Hubbard.intor_asymmetric()Hubbard.intor_by_shell()Hubbard.intor_symmetric()Hubbard.kernel()Hubbard.lattice_vectors()Hubbard.loads()Hubbard.loads_()Hubbard.make_atm_env()Hubbard.make_bas_env()Hubbard.make_ecp_env()Hubbard.make_env()Hubbard.make_kpts()Hubbard.max_memoryHubbard.meshHubbard.msHubbard.multiplicityHubbard.naoHubbard.nao_2c()Hubbard.nao_2c_range()Hubbard.nao_cart()Hubbard.nao_nr()Hubbard.nao_nr_range()Hubbard.natmHubbard.nbasHubbard.nelecHubbard.nelectronHubbard.nimgsHubbard.npgto_nr()Hubbard.offset_2c_by_atom()Hubbard.offset_ao_by_atom()Hubbard.offset_nr_by_atom()Hubbard.omegaHubbard.outputHubbard.pack()Hubbard.pbc_eval_ao()Hubbard.pbc_eval_gto()Hubbard.pbc_intor()Hubbard.post_kernel()Hubbard.pre_kernel()Hubbard.precisionHubbard.rcutHubbard.rcut_by_shells()Hubbard.reciprocal_vectors()Hubbard.run()Hubbard.search_ao_label()Hubbard.search_ao_nr()Hubbard.search_ao_r()Hubbard.search_shell_id()Hubbard.set()Hubbard.set_common_orig()Hubbard.set_common_orig_()Hubbard.set_common_origin()Hubbard.set_common_origin_()Hubbard.set_f12_zeta()Hubbard.set_geom_()Hubbard.set_nuc_mod()Hubbard.set_nuc_mod_()Hubbard.set_range_coulomb()Hubbard.set_range_coulomb_()Hubbard.set_rinv_orig()Hubbard.set_rinv_orig_()Hubbard.set_rinv_origin()Hubbard.set_rinv_origin_()Hubbard.set_rinv_zeta()Hubbard.set_rinv_zeta_()Hubbard.sph2spinor_coeff()Hubbard.sph_labels()Hubbard.spheric_labels()Hubbard.spinHubbard.spinor_labels()Hubbard.stdoutHubbard.symmetrize_mesh()Hubbard.symmetryHubbard.symmetry_subgroupHubbard.time_reversal_map()Hubbard.tmap()Hubbard.to_mol()Hubbard.to_uncontracted_cartesian_basis()Hubbard.tot_electrons()Hubbard.unitHubbard.unpack()Hubbard.unpack_()Hubbard.update()Hubbard.update_from_chk()Hubbard.verboseHubbard.view()Hubbard.volHubbard.with_common_orig()Hubbard.with_common_origin()Hubbard.with_integral_screen()Hubbard.with_long_range_coulomb()Hubbard.with_range_coulomb()Hubbard.with_rinv_as_nucleus()Hubbard.with_rinv_at_nucleus()Hubbard.with_rinv_orig()Hubbard.with_rinv_origin()Hubbard.with_rinv_zeta()Hubbard.with_short_range_coulomb()
Hubbard1DHubbard1D.get_eri()Hubbard1D.lattice_vectors()Hubbard1D.atom_coords()Hubbard1D.get_index()Hubbard1D.GvHubbard1D.ao2mo()Hubbard1D.ao_labels()Hubbard1D.ao_locHubbard1D.ao_loc_2c()Hubbard1D.ao_loc_nr()Hubbard1D.ao_rotation_matrix()Hubbard1D.aoslice_2c_by_atom()Hubbard1D.aoslice_by_atom()Hubbard1D.aoslice_nr_by_atom()Hubbard1D.apply()Hubbard1D.atom_charge()Hubbard1D.atom_charges()Hubbard1D.atom_coord()Hubbard1D.atom_mass_list()Hubbard1D.atom_nelec_core()Hubbard1D.atom_nshells()Hubbard1D.atom_pure_symbol()Hubbard1D.atom_shell_ids()Hubbard1D.atom_symbol()Hubbard1D.bas_angular()Hubbard1D.bas_atom()Hubbard1D.bas_coord()Hubbard1D.bas_ctr_coeff()Hubbard1D.bas_exp()Hubbard1D.bas_exps()Hubbard1D.bas_kappa()Hubbard1D.bas_len_cart()Hubbard1D.bas_len_spinor()Hubbard1D.bas_nctr()Hubbard1D.bas_nprim()Hubbard1D.bas_rcut()Hubbard1D.build()Hubbard1D.build_lattice_symmetry()Hubbard1D.cartHubbard1D.cart2sph_coeff()Hubbard1D.cart_labels()Hubbard1D.chargeHubbard1D.check_sanity()Hubbard1D.condense_to_shell()Hubbard1D.copy()Hubbard1D.cutoff_to_mesh()Hubbard1D.decontract_basis()Hubbard1D.drop_exponentHubbard1D.dump_input()Hubbard1D.dumps()Hubbard1D.elementsHubbard1D.energy_nuc()Hubbard1D.enucHubbard1D.etbs()Hubbard1D.eval_ao()Hubbard1D.eval_gto()Hubbard1D.ew_cutHubbard1D.ew_etaHubbard1D.ewald()Hubbard1D.exp_to_discardHubbard1D.expand_etb()Hubbard1D.expand_etbs()Hubbard1D.format_atom()Hubbard1D.format_basis()Hubbard1D.format_ecp()Hubbard1D.format_pseudo()Hubbard1D.from_ase()Hubbard1D.gen_uniform_grids()Hubbard1D.get_Gv()Hubbard1D.get_Gv_weights()Hubbard1D.get_SI()Hubbard1D.get_abs_kpts()Hubbard1D.get_ao_indices()Hubbard1D.get_bounding_sphere()Hubbard1D.get_enuc()Hubbard1D.get_ewald_params()Hubbard1D.get_kpts()Hubbard1D.get_lattice_Ls()Hubbard1D.get_nimgs()Hubbard1D.get_overlap_cond()Hubbard1D.get_scaled_atom_coords()Hubbard1D.get_scaled_kpts()Hubbard1D.get_uniform_grids()Hubbard1D.gsHubbard1D.gto_norm()Hubbard1D.hHubbard1D.has_ecp()Hubbard1D.has_ecp_soc()Hubbard1D.incore_anywayHubbard1D.intor()Hubbard1D.intor_asymmetric()Hubbard1D.intor_by_shell()Hubbard1D.intor_symmetric()Hubbard1D.kernel()Hubbard1D.loads()Hubbard1D.loads_()Hubbard1D.make_atm_env()Hubbard1D.make_bas_env()Hubbard1D.make_ecp_env()Hubbard1D.make_env()Hubbard1D.make_kpts()Hubbard1D.max_memoryHubbard1D.meshHubbard1D.msHubbard1D.multiplicityHubbard1D.naoHubbard1D.nao_2c()Hubbard1D.nao_2c_range()Hubbard1D.nao_cart()Hubbard1D.nao_nr()Hubbard1D.nao_nr_range()Hubbard1D.natmHubbard1D.nbasHubbard1D.nelecHubbard1D.nelectronHubbard1D.nimgsHubbard1D.npgto_nr()Hubbard1D.offset_2c_by_atom()Hubbard1D.offset_ao_by_atom()Hubbard1D.offset_nr_by_atom()Hubbard1D.omegaHubbard1D.outputHubbard1D.pack()Hubbard1D.pbc_eval_ao()Hubbard1D.pbc_eval_gto()Hubbard1D.pbc_intor()Hubbard1D.post_kernel()Hubbard1D.pre_kernel()Hubbard1D.precisionHubbard1D.rcutHubbard1D.rcut_by_shells()Hubbard1D.reciprocal_vectors()Hubbard1D.run()Hubbard1D.search_ao_label()Hubbard1D.search_ao_nr()Hubbard1D.search_ao_r()Hubbard1D.search_shell_id()Hubbard1D.set()Hubbard1D.set_common_orig()Hubbard1D.set_common_orig_()Hubbard1D.set_common_origin()Hubbard1D.set_common_origin_()Hubbard1D.set_f12_zeta()Hubbard1D.set_geom_()Hubbard1D.set_nuc_mod()Hubbard1D.set_nuc_mod_()Hubbard1D.set_range_coulomb()Hubbard1D.set_range_coulomb_()Hubbard1D.set_rinv_orig()Hubbard1D.set_rinv_orig_()Hubbard1D.set_rinv_origin()Hubbard1D.set_rinv_origin_()Hubbard1D.set_rinv_zeta()Hubbard1D.set_rinv_zeta_()Hubbard1D.sph2spinor_coeff()Hubbard1D.sph_labels()Hubbard1D.spheric_labels()Hubbard1D.spinHubbard1D.spinor_labels()Hubbard1D.stdoutHubbard1D.symmetrize_mesh()Hubbard1D.symmetryHubbard1D.symmetry_subgroupHubbard1D.time_reversal_map()Hubbard1D.tmap()Hubbard1D.to_mol()Hubbard1D.to_uncontracted_cartesian_basis()Hubbard1D.tot_electrons()Hubbard1D.unitHubbard1D.unpack()Hubbard1D.unpack_()Hubbard1D.update()Hubbard1D.update_from_chk()Hubbard1D.verboseHubbard1D.view()Hubbard1D.volHubbard1D.with_common_orig()Hubbard1D.with_common_origin()Hubbard1D.with_integral_screen()Hubbard1D.with_long_range_coulomb()Hubbard1D.with_range_coulomb()Hubbard1D.with_rinv_as_nucleus()Hubbard1D.with_rinv_at_nucleus()Hubbard1D.with_rinv_orig()Hubbard1D.with_rinv_origin()Hubbard1D.with_rinv_zeta()Hubbard1D.with_short_range_coulomb()
Hubbard2DHubbard2D.get_index()Hubbard2D.get_eri()Hubbard2D.lattice_vectors()Hubbard2D.atom_coords()Hubbard2D.get_tiles_order()Hubbard2D.GvHubbard2D.ao2mo()Hubbard2D.ao_labels()Hubbard2D.ao_locHubbard2D.ao_loc_2c()Hubbard2D.ao_loc_nr()Hubbard2D.ao_rotation_matrix()Hubbard2D.aoslice_2c_by_atom()Hubbard2D.aoslice_by_atom()Hubbard2D.aoslice_nr_by_atom()Hubbard2D.apply()Hubbard2D.atom_charge()Hubbard2D.atom_charges()Hubbard2D.atom_coord()Hubbard2D.atom_mass_list()Hubbard2D.atom_nelec_core()Hubbard2D.atom_nshells()Hubbard2D.atom_pure_symbol()Hubbard2D.atom_shell_ids()Hubbard2D.atom_symbol()Hubbard2D.bas_angular()Hubbard2D.bas_atom()Hubbard2D.bas_coord()Hubbard2D.bas_ctr_coeff()Hubbard2D.bas_exp()Hubbard2D.bas_exps()Hubbard2D.bas_kappa()Hubbard2D.bas_len_cart()Hubbard2D.bas_len_spinor()Hubbard2D.bas_nctr()Hubbard2D.bas_nprim()Hubbard2D.bas_rcut()Hubbard2D.build()Hubbard2D.build_lattice_symmetry()Hubbard2D.cartHubbard2D.cart2sph_coeff()Hubbard2D.cart_labels()Hubbard2D.chargeHubbard2D.check_sanity()Hubbard2D.condense_to_shell()Hubbard2D.copy()Hubbard2D.cutoff_to_mesh()Hubbard2D.decontract_basis()Hubbard2D.drop_exponentHubbard2D.dump_input()Hubbard2D.dumps()Hubbard2D.elementsHubbard2D.energy_nuc()Hubbard2D.enucHubbard2D.etbs()Hubbard2D.eval_ao()Hubbard2D.eval_gto()Hubbard2D.ew_cutHubbard2D.ew_etaHubbard2D.ewald()Hubbard2D.exp_to_discardHubbard2D.expand_etb()Hubbard2D.expand_etbs()Hubbard2D.format_atom()Hubbard2D.format_basis()Hubbard2D.format_ecp()Hubbard2D.format_pseudo()Hubbard2D.from_ase()Hubbard2D.gen_uniform_grids()Hubbard2D.get_Gv()Hubbard2D.get_Gv_weights()Hubbard2D.get_SI()Hubbard2D.get_abs_kpts()Hubbard2D.get_ao_indices()Hubbard2D.get_bounding_sphere()Hubbard2D.get_enuc()Hubbard2D.get_ewald_params()Hubbard2D.get_kpts()Hubbard2D.get_lattice_Ls()Hubbard2D.get_nimgs()Hubbard2D.get_overlap_cond()Hubbard2D.get_scaled_atom_coords()Hubbard2D.get_scaled_kpts()Hubbard2D.get_uniform_grids()Hubbard2D.gsHubbard2D.gto_norm()Hubbard2D.hHubbard2D.has_ecp()Hubbard2D.has_ecp_soc()Hubbard2D.incore_anywayHubbard2D.intor()Hubbard2D.intor_asymmetric()Hubbard2D.intor_by_shell()Hubbard2D.intor_symmetric()Hubbard2D.kernel()Hubbard2D.loads()Hubbard2D.loads_()Hubbard2D.make_atm_env()Hubbard2D.make_bas_env()Hubbard2D.make_ecp_env()Hubbard2D.make_env()Hubbard2D.make_kpts()Hubbard2D.max_memoryHubbard2D.meshHubbard2D.msHubbard2D.multiplicityHubbard2D.naoHubbard2D.nao_2c()Hubbard2D.nao_2c_range()Hubbard2D.nao_cart()Hubbard2D.nao_nr()Hubbard2D.nao_nr_range()Hubbard2D.natmHubbard2D.nbasHubbard2D.nelecHubbard2D.nelectronHubbard2D.nimgsHubbard2D.npgto_nr()Hubbard2D.offset_2c_by_atom()Hubbard2D.offset_ao_by_atom()Hubbard2D.offset_nr_by_atom()Hubbard2D.omegaHubbard2D.outputHubbard2D.pack()Hubbard2D.pbc_eval_ao()Hubbard2D.pbc_eval_gto()Hubbard2D.pbc_intor()Hubbard2D.post_kernel()Hubbard2D.pre_kernel()Hubbard2D.precisionHubbard2D.rcutHubbard2D.rcut_by_shells()Hubbard2D.reciprocal_vectors()Hubbard2D.run()Hubbard2D.search_ao_label()Hubbard2D.search_ao_nr()Hubbard2D.search_ao_r()Hubbard2D.search_shell_id()Hubbard2D.set()Hubbard2D.set_common_orig()Hubbard2D.set_common_orig_()Hubbard2D.set_common_origin()Hubbard2D.set_common_origin_()Hubbard2D.set_f12_zeta()Hubbard2D.set_geom_()Hubbard2D.set_nuc_mod()Hubbard2D.set_nuc_mod_()Hubbard2D.set_range_coulomb()Hubbard2D.set_range_coulomb_()Hubbard2D.set_rinv_orig()Hubbard2D.set_rinv_orig_()Hubbard2D.set_rinv_origin()Hubbard2D.set_rinv_origin_()Hubbard2D.set_rinv_zeta()Hubbard2D.set_rinv_zeta_()Hubbard2D.sph2spinor_coeff()Hubbard2D.sph_labels()Hubbard2D.spheric_labels()Hubbard2D.spinHubbard2D.spinor_labels()Hubbard2D.stdoutHubbard2D.symmetrize_mesh()Hubbard2D.symmetryHubbard2D.symmetry_subgroupHubbard2D.time_reversal_map()Hubbard2D.tmap()Hubbard2D.to_mol()Hubbard2D.to_uncontracted_cartesian_basis()Hubbard2D.tot_electrons()Hubbard2D.unitHubbard2D.unpack()Hubbard2D.unpack_()Hubbard2D.update()Hubbard2D.update_from_chk()Hubbard2D.verboseHubbard2D.view()Hubbard2D.volHubbard2D.with_common_orig()Hubbard2D.with_common_origin()Hubbard2D.with_integral_screen()Hubbard2D.with_long_range_coulomb()Hubbard2D.with_range_coulomb()Hubbard2D.with_rinv_as_nucleus()Hubbard2D.with_rinv_at_nucleus()Hubbard2D.with_rinv_orig()Hubbard2D.with_rinv_origin()Hubbard2D.with_rinv_zeta()Hubbard2D.with_short_range_coulomb()
HubbardDFLatticeSCFLatticeRHFLatticeRHF.get_init_guess()LatticeRHF.get_jk()LatticeRHF.check_lattice_symmetry()LatticeRHF.CCSD()LatticeRHF.verboseLatticeRHF.max_memoryLatticeRHF.conv_tolLatticeRHF.conv_tol_normtLatticeRHF.max_cycleLatticeRHF.diis_spaceLatticeRHF.diis_start_cycleLatticeRHF.iterative_dampingLatticeRHF.directLatticeRHF.async_ioLatticeRHF.incore_completeLatticeRHF.level_shiftLatticeRHF.frozenLatticeRHF.callbackLatticeRHF.CISD()LatticeRHF.DFMP2()LatticeRHF.DIISLatticeRHF.MP2()LatticeRHF.verboseLatticeRHF.max_memoryLatticeRHF.conv_tolLatticeRHF.conv_tol_normtLatticeRHF.max_cycleLatticeRHF.diis_spaceLatticeRHF.level_shiftLatticeRHF.frozenLatticeRHF.QCISD()LatticeRHF.analyze()LatticeRHF.apply()LatticeRHF.as_scanner()LatticeRHF.build()LatticeRHF.callbackLatticeRHF.canonicalize()LatticeRHF.cellLatticeRHF.check_convergenceLatticeRHF.check_sanity()LatticeRHF.conv_checkLatticeRHF.conv_tolLatticeRHF.conv_tol_cpscfLatticeRHF.conv_tol_gradLatticeRHF.convert_from_()LatticeRHF.copy()LatticeRHF.dampLatticeRHF.density_fit()LatticeRHF.diisLatticeRHF.diis_dampLatticeRHF.diis_fileLatticeRHF.diis_spaceLatticeRHF.diis_space_rollbackLatticeRHF.diis_start_cycleLatticeRHF.dip_moment()LatticeRHF.direct_scfLatticeRHF.direct_scf_tolLatticeRHF.dispLatticeRHF.do_disp()LatticeRHF.dump_chk()LatticeRHF.dump_flags()LatticeRHF.dump_scf_summary()LatticeRHF.eig()LatticeRHF.energy_elec()LatticeRHF.energy_nuc()LatticeRHF.energy_tot()LatticeRHF.from_chk()LatticeRHF.gen_response()LatticeRHF.get_dispersion()LatticeRHF.get_fock()LatticeRHF.get_grad()LatticeRHF.get_hcore()LatticeRHF.get_j()LatticeRHF.get_k()LatticeRHF.get_occ()LatticeRHF.get_ovlp()LatticeRHF.get_veff()LatticeRHF.init_direct_scf()LatticeRHF.init_guessLatticeRHF.init_guess_by_1e()LatticeRHF.init_guess_by_atom()LatticeRHF.init_guess_by_chkfile()LatticeRHF.init_guess_by_huckel()LatticeRHF.init_guess_by_minao()LatticeRHF.init_guess_by_mod_huckel()LatticeRHF.init_guess_by_sap()LatticeRHF.istype()LatticeRHF.kernel()LatticeRHF.level_shiftLatticeRHF.make_rdm1()LatticeRHF.make_rdm2()LatticeRHF.max_cycleLatticeRHF.mulliken_meta()LatticeRHF.mulliken_pop()LatticeRHF.mulliken_pop_meta_lowdin_ao()LatticeRHF.newton()LatticeRHF.nuc_grad_method()LatticeRHF.optLatticeRHF.pop()LatticeRHF.post_kernel()LatticeRHF.pre_kernel()LatticeRHF.quad_moment()LatticeRHF.remove_soscf()LatticeRHF.reset()LatticeRHF.run()LatticeRHF.sap_basisLatticeRHF.scf()LatticeRHF.set()LatticeRHF.sfx2c1e()LatticeRHF.spin_square()LatticeRHF.stability()LatticeRHF.stdoutLatticeRHF.to_ghf()LatticeRHF.to_gks()LatticeRHF.to_gpu()LatticeRHF.to_ks()LatticeRHF.to_rhf()LatticeRHF.to_rks()LatticeRHF.to_uhf()LatticeRHF.to_uks()LatticeRHF.update()LatticeRHF.update_()LatticeRHF.update_from_chk()LatticeRHF.update_from_chk_()LatticeRHF.verboseLatticeRHF.view()LatticeRHF.x2c()LatticeRHF.x2c1e()
LatticeUHFLatticeUHF.get_init_guess()LatticeUHF.get_jk()LatticeUHF.CCSD()LatticeUHF.verboseLatticeUHF.max_memoryLatticeUHF.conv_tolLatticeUHF.conv_tol_normtLatticeUHF.max_cycleLatticeUHF.diis_spaceLatticeUHF.diis_start_cycleLatticeUHF.iterative_dampingLatticeUHF.directLatticeUHF.async_ioLatticeUHF.incore_completeLatticeUHF.level_shiftLatticeUHF.frozenLatticeUHF.callbackLatticeUHF.CISD()LatticeUHF.DFMP2LatticeUHF.DIISLatticeUHF.MP2()LatticeUHF.QCISD()LatticeUHF.analyze()LatticeUHF.apply()LatticeUHF.as_scanner()LatticeUHF.build()LatticeUHF.callbackLatticeUHF.canonicalize()LatticeUHF.cellLatticeUHF.check_convergenceLatticeUHF.check_sanity()LatticeUHF.conv_checkLatticeUHF.conv_tolLatticeUHF.conv_tol_cpscfLatticeUHF.conv_tol_gradLatticeUHF.convert_from_()LatticeUHF.copy()LatticeUHF.dampLatticeUHF.density_fit()LatticeUHF.det_ovlp()LatticeUHF.diisLatticeUHF.diis_dampLatticeUHF.diis_fileLatticeUHF.diis_spaceLatticeUHF.diis_space_rollbackLatticeUHF.diis_start_cycleLatticeUHF.dip_moment()LatticeUHF.direct_scfLatticeUHF.direct_scf_tolLatticeUHF.dispLatticeUHF.do_disp()LatticeUHF.dump_chk()LatticeUHF.dump_flags()LatticeUHF.dump_scf_summary()LatticeUHF.eig()LatticeUHF.energy_elec()LatticeUHF.energy_nuc()LatticeUHF.energy_tot()LatticeUHF.from_chk()LatticeUHF.gen_response()LatticeUHF.get_dispersion()LatticeUHF.get_fock()LatticeUHF.get_grad()LatticeUHF.get_hcore()LatticeUHF.get_j()LatticeUHF.get_k()LatticeUHF.get_occ()LatticeUHF.get_ovlp()LatticeUHF.get_veff()LatticeUHF.init_direct_scf()LatticeUHF.init_guessLatticeUHF.init_guess_breaksymLatticeUHF.init_guess_by_1e()LatticeUHF.init_guess_by_atom()LatticeUHF.init_guess_by_chkfile()LatticeUHF.init_guess_by_huckel()LatticeUHF.init_guess_by_minao()LatticeUHF.init_guess_by_mod_huckel()LatticeUHF.init_guess_by_sap()LatticeUHF.istype()LatticeUHF.kernel()LatticeUHF.level_shiftLatticeUHF.make_asym_dm()LatticeUHF.make_rdm1()LatticeUHF.make_rdm2()LatticeUHF.max_cycleLatticeUHF.mulliken_meta()LatticeUHF.mulliken_meta_spin()LatticeUHF.mulliken_pop()LatticeUHF.mulliken_pop_meta_lowdin_ao()LatticeUHF.mulliken_spin_pop()LatticeUHF.nelecLatticeUHF.nelectron_alphaLatticeUHF.newton()LatticeUHF.nuc_grad_method()LatticeUHF.optLatticeUHF.pop()LatticeUHF.post_kernel()LatticeUHF.pre_kernel()LatticeUHF.quad_moment()LatticeUHF.remove_soscf()LatticeUHF.reset()LatticeUHF.run()LatticeUHF.sap_basisLatticeUHF.scf()LatticeUHF.set()LatticeUHF.sfx2c1e()LatticeUHF.spin_square()LatticeUHF.stability()LatticeUHF.stdoutLatticeUHF.to_ghf()LatticeUHF.to_gks()LatticeUHF.to_gpu()LatticeUHF.to_ks()LatticeUHF.to_rhf()LatticeUHF.to_rks()LatticeUHF.to_uhf()LatticeUHF.to_uks()LatticeUHF.update()LatticeUHF.update_()LatticeUHF.update_from_chk()LatticeUHF.update_from_chk_()LatticeUHF.verboseLatticeUHF.view()LatticeUHF.x2c()LatticeUHF.x2c1e()
- Module contents
- vayesta.libs
- vayesta.misc
- vayesta.mpi
- Submodules
- vayesta.mpi.interface
NdArrayMetadataMPI_InterfaceMPI_Interface.enabledMPI_Interface.disabledMPI_Interface.is_masterMPI_Interface.get_new_tag()MPI_Interface.nreduce()MPI_Interface.bcast()MPI_Interface.with_reduce()MPI_Interface.with_allreduce()MPI_Interface.only_master()MPI_Interface.with_send()MPI_Interface.create_rma_dict()MPI_Interface.scf()MPI_Interface.gdf()
- vayesta.mpi.rma
- vayesta.mpi.scf
- Module contents
- vayesta.rpa
- vayesta.solver
- Subpackages
- Submodules
- vayesta.solver.callback
- vayesta.solver.ccsd
RCCSD_SolverRCCSD_Solver.OptionsRCCSD_Solver.kernel()RCCSD_Solver.get_solver_class()RCCSD_Solver.generate_init_guess()RCCSD_Solver.t_diagnostic()RCCSD_Solver.get_callback()RCCSD_Solver.print_extra_info()RCCSD_Solver.calc_v_ext()RCCSD_Solver.get_init_guess()RCCSD_Solver.optimize_cpt()RCCSD_Solver.v_ext
UCCSD_SolverUCCSD_Solver.OptionsUCCSD_Solver.get_solver_class()UCCSD_Solver.t_diagnostic()UCCSD_Solver.calc_v_ext()UCCSD_Solver.generate_init_guess()UCCSD_Solver.get_callback()UCCSD_Solver.get_init_guess()UCCSD_Solver.kernel()UCCSD_Solver.optimize_cpt()UCCSD_Solver.print_extra_info()UCCSD_Solver.v_ext
UCCSDUCCSD.ao2mo()UCCSD.EOMEA()UCCSD.EOMEE()UCCSD.EOMEESpinFlip()UCCSD.EOMEESpinKeep()UCCSD.EOMIP()UCCSD.amplitudes_from_rccsd()UCCSD.amplitudes_to_vector()UCCSD.apply()UCCSD.as_scanner()UCCSD.async_ioUCCSD.callbackUCCSD.cc2UCCSD.ccsd()UCCSD.ccsd_t()UCCSD.check_sanity()UCCSD.conv_tolUCCSD.conv_tol_normtUCCSD.copy()UCCSD.density_fit()UCCSD.diisUCCSD.diis_fileUCCSD.diis_spaceUCCSD.diis_start_cycleUCCSD.diis_start_energy_diffUCCSD.directUCCSD.dump_chk()UCCSD.dump_flags()UCCSD.e_totUCCSD.eaccsd()UCCSD.eccUCCSD.eeccsd()UCCSD.energy()UCCSD.eomea_method()UCCSD.eomee_ccsd()UCCSD.eomee_ccsd_singlet()UCCSD.eomee_ccsd_triplet()UCCSD.eomee_method()UCCSD.eomip_method()UCCSD.eomsf_ccsd()UCCSD.get_e_hf()UCCSD.get_frozen_mask()UCCSD.get_init_guess()UCCSD.get_nmo()UCCSD.get_nocc()UCCSD.incore_completeUCCSD.init_amps()UCCSD.ipccsd()UCCSD.iterative_dampingUCCSD.kernel()UCCSD.make_rdm1()UCCSD.make_rdm2()UCCSD.max_cycleUCCSD.nmoUCCSD.noccUCCSD.nuc_grad_method()UCCSD.post_kernel()UCCSD.pre_kernel()UCCSD.reset()UCCSD.restore_from_diis_()UCCSD.run()UCCSD.run_diis()UCCSD.set()UCCSD.set_frozen()UCCSD.solve_lambda()UCCSD.spin_square()UCCSD.stdoutUCCSD.to_gpu()UCCSD.uccsd_t()UCCSD.update_amps()UCCSD.vector_size()UCCSD.vector_to_amplitudes()UCCSD.verboseUCCSD.view()
- vayesta.solver.ccsdtq
- vayesta.solver.cisd
CISD_Solver()RCISD_SolverUCISD_SolverUCISDUCISD.ao2mo()UCISD.amplitudes_to_cisdvec()UCISD.apply()UCISD.as_scanner()UCISD.async_ioUCISD.check_sanity()UCISD.cisd()UCISD.cisdvec_to_amplitudes()UCISD.contract()UCISD.conv_tolUCISD.copy()UCISD.density_fit()UCISD.directUCISD.dump_chk()UCISD.dump_flags()UCISD.e_totUCISD.from_fcivec()UCISD.get_e_hf()UCISD.get_frozen_mask()UCISD.get_init_guess()UCISD.get_nmo()UCISD.get_nocc()UCISD.kernel()UCISD.level_shiftUCISD.lindepUCISD.make_diagonal()UCISD.make_rdm1()UCISD.make_rdm2()UCISD.max_cycleUCISD.max_spaceUCISD.nmoUCISD.noccUCISD.nstatesUCISD.nuc_grad_method()UCISD.post_kernel()UCISD.pre_kernel()UCISD.reset()UCISD.run()UCISD.set()UCISD.stdoutUCISD.to_fcivec()UCISD.to_gpu()UCISD.trans_rdm1()UCISD.vector_size()UCISD.verboseUCISD.view()
- vayesta.solver.coupled_ccsd
coupledRCCSD_SolvercoupledRCCSD_Solver.OptionscoupledRCCSD_Solver.set_coupled_fragments()coupledRCCSD_Solver.get_callback()coupledRCCSD_Solver.calc_v_ext()coupledRCCSD_Solver.generate_init_guess()coupledRCCSD_Solver.get_init_guess()coupledRCCSD_Solver.get_solver_class()coupledRCCSD_Solver.kernel()coupledRCCSD_Solver.optimize_cpt()coupledRCCSD_Solver.print_extra_info()coupledRCCSD_Solver.t_diagnostic()coupledRCCSD_Solver.v_ext
- vayesta.solver.coupling
- vayesta.solver.dump
- vayesta.solver.ebcc
REBCC_SolverUEBCC_SolverEB_REBCC_SolverEB_REBCC_Solver.OptionsEB_REBCC_Solver.get_nonnull_solver_opts()EB_REBCC_Solver.get_couplings()EB_REBCC_Solver.construct_wavefunction()EB_REBCC_Solver.calc_v_ext()EB_REBCC_Solver.get_init_guess()EB_REBCC_Solver.get_space()EB_REBCC_Solver.kernel()EB_REBCC_Solver.optimize_cpt()EB_REBCC_Solver.v_ext
EB_UEBCC_SolverEB_UEBCC_Solver.OptionsEB_UEBCC_Solver.get_couplings()EB_UEBCC_Solver.construct_wavefunction()EB_UEBCC_Solver.calc_v_ext()EB_UEBCC_Solver.get_init_guess()EB_UEBCC_Solver.get_nonnull_solver_opts()EB_UEBCC_Solver.get_space()EB_UEBCC_Solver.kernel()EB_UEBCC_Solver.optimize_cpt()EB_UEBCC_Solver.v_ext
gen_space()
- vayesta.solver.ebfci
- vayesta.solver.ext_ccsd
extRCCSD_SolverextRCCSD_Solver.OptionsextRCCSD_Solver.get_callback()extRCCSD_Solver.calc_v_ext()extRCCSD_Solver.generate_init_guess()extRCCSD_Solver.get_init_guess()extRCCSD_Solver.get_solver_class()extRCCSD_Solver.kernel()extRCCSD_Solver.optimize_cpt()extRCCSD_Solver.print_extra_info()extRCCSD_Solver.t_diagnostic()extRCCSD_Solver.v_ext
extUCCSD_SolverextUCCSD_Solver.OptionsextUCCSD_Solver.calc_v_ext()extUCCSD_Solver.generate_init_guess()extUCCSD_Solver.get_callback()extUCCSD_Solver.get_init_guess()extUCCSD_Solver.get_solver_class()extUCCSD_Solver.kernel()extUCCSD_Solver.optimize_cpt()extUCCSD_Solver.print_extra_info()extUCCSD_Solver.t_diagnostic()extUCCSD_Solver.v_ext
- vayesta.solver.fci
- vayesta.solver.hamiltonian
is_ham()is_uhf_ham()is_eb_ham()ClusterHamiltonian()DummyERIsRClusterHamiltonianRClusterHamiltonian.OptionsRClusterHamiltonian.clusterRClusterHamiltonian.moRClusterHamiltonian.mbosRClusterHamiltonian.nelecRClusterHamiltonian.ncasRClusterHamiltonian.has_screeningRClusterHamiltonian.target_space_projector()RClusterHamiltonian.get_mo()RClusterHamiltonian.get_integrals()RClusterHamiltonian.get_fock()RClusterHamiltonian.get_heff()RClusterHamiltonian.get_eris_screened()RClusterHamiltonian.get_eris_bare()RClusterHamiltonian.get_cderi_bare()RClusterHamiltonian.to_pyscf_mf()RClusterHamiltonian.get_clus_mf_info()RClusterHamiltonian.calc_loc_erpa()RClusterHamiltonian.add_screening()RClusterHamiltonian.assert_equal_spin_channels()RClusterHamiltonian.with_new_cluster()RClusterHamiltonian.get_dummy_eri_object()
UClusterHamiltonianUClusterHamiltonian.ncasUClusterHamiltonian.nelecUClusterHamiltonian.get_mo()UClusterHamiltonian.get_fock()UClusterHamiltonian.get_heff()UClusterHamiltonian.get_eris_bare()UClusterHamiltonian.get_cderi_bare()UClusterHamiltonian.to_pyscf_mf()UClusterHamiltonian.get_clus_mf_info()UClusterHamiltonian.get_dummy_eri_object()UClusterHamiltonian.add_screening()UClusterHamiltonian.OptionsUClusterHamiltonian.assert_equal_spin_channels()UClusterHamiltonian.calc_loc_erpa()UClusterHamiltonian.clusterUClusterHamiltonian.get_eris_screened()UClusterHamiltonian.get_integrals()UClusterHamiltonian.has_screeningUClusterHamiltonian.mbosUClusterHamiltonian.moUClusterHamiltonian.target_space_projector()UClusterHamiltonian.with_new_cluster()
EB_RClusterHamiltonianEB_RClusterHamiltonian.OptionsEB_RClusterHamiltonian.polaritonic_shiftEB_RClusterHamiltonian.couplingsEB_RClusterHamiltonian.unshifted_couplingsEB_RClusterHamiltonian.bos_freqsEB_RClusterHamiltonian.mbosEB_RClusterHamiltonian.initialise_bosons()EB_RClusterHamiltonian.generate_bosonic_interactions()EB_RClusterHamiltonian.set_polaritonic_shift()EB_RClusterHamiltonian.get_heff()EB_RClusterHamiltonian.get_polaritonic_fock_shift()EB_RClusterHamiltonian.get_polaritonic_shifted_couplings()EB_RClusterHamiltonian.get_eb_dm_polaritonic_shift()EB_RClusterHamiltonian.add_screening()EB_RClusterHamiltonian.assert_equal_spin_channels()EB_RClusterHamiltonian.calc_loc_erpa()EB_RClusterHamiltonian.clusterEB_RClusterHamiltonian.get_cderi_bare()EB_RClusterHamiltonian.get_clus_mf_info()EB_RClusterHamiltonian.get_dummy_eri_object()EB_RClusterHamiltonian.get_eris_bare()EB_RClusterHamiltonian.get_eris_screened()EB_RClusterHamiltonian.get_fock()EB_RClusterHamiltonian.get_integrals()EB_RClusterHamiltonian.get_mo()EB_RClusterHamiltonian.has_screeningEB_RClusterHamiltonian.moEB_RClusterHamiltonian.ncasEB_RClusterHamiltonian.nelecEB_RClusterHamiltonian.target_space_projector()EB_RClusterHamiltonian.to_pyscf_mf()EB_RClusterHamiltonian.with_new_cluster()
EB_UClusterHamiltonianEB_UClusterHamiltonian.OptionsEB_UClusterHamiltonian.couplingsEB_UClusterHamiltonian.get_heff()EB_UClusterHamiltonian.add_screening()EB_UClusterHamiltonian.assert_equal_spin_channels()EB_UClusterHamiltonian.bos_freqsEB_UClusterHamiltonian.clusterEB_UClusterHamiltonian.generate_bosonic_interactions()EB_UClusterHamiltonian.get_cderi_bare()EB_UClusterHamiltonian.get_clus_mf_info()EB_UClusterHamiltonian.get_dummy_eri_object()EB_UClusterHamiltonian.get_eris_bare()EB_UClusterHamiltonian.get_eris_screened()EB_UClusterHamiltonian.get_fock()EB_UClusterHamiltonian.get_integrals()EB_UClusterHamiltonian.get_mo()EB_UClusterHamiltonian.get_polaritonic_fock_shift()EB_UClusterHamiltonian.get_polaritonic_shifted_couplings()EB_UClusterHamiltonian.has_screeningEB_UClusterHamiltonian.initialise_bosons()EB_UClusterHamiltonian.mbosEB_UClusterHamiltonian.moEB_UClusterHamiltonian.ncasEB_UClusterHamiltonian.nelecEB_UClusterHamiltonian.polaritonic_shiftEB_UClusterHamiltonian.set_polaritonic_shift()EB_UClusterHamiltonian.target_space_projector()EB_UClusterHamiltonian.to_pyscf_mf()EB_UClusterHamiltonian.unshifted_couplingsEB_UClusterHamiltonian.with_new_cluster()EB_UClusterHamiltonian.get_eb_dm_polaritonic_shift()EB_UClusterHamiltonian.calc_loc_erpa()
- vayesta.solver.mp2
- vayesta.solver.solver
- vayesta.solver.tccsd
TRCCSD_SolverTRCCSD_Solver.OptionsTRCCSD_Solver.get_callback()TRCCSD_Solver.print_extra_info()TRCCSD_Solver.calc_v_ext()TRCCSD_Solver.generate_init_guess()TRCCSD_Solver.get_init_guess()TRCCSD_Solver.get_solver_class()TRCCSD_Solver.kernel()TRCCSD_Solver.optimize_cpt()TRCCSD_Solver.t_diagnostic()TRCCSD_Solver.v_ext
- Module contents
- vayesta.tools