pymatgen.io.cp2k package
Subpackages
Submodules
- pymatgen.io.cp2k.inputs module
AtomicMetadataAtomicMetadata.infoAtomicMetadata.elementAtomicMetadata.potentialAtomicMetadata.nameAtomicMetadata.alias_namesAtomicMetadata.filenameAtomicMetadata.versionAtomicMetadata.alias_namesAtomicMetadata.elementAtomicMetadata.filenameAtomicMetadata.get_hash()AtomicMetadata.get_string()AtomicMetadata.infoAtomicMetadata.nameAtomicMetadata.potentialAtomicMetadata.softmatch()AtomicMetadata.version
Band_StructureBasisFileBasisInfoBasisInfo.electronsBasisInfo.coreBasisInfo.valenceBasisInfo.polarizationBasisInfo.diffuseBasisInfo.ccBasisInfo.pcBasisInfo.srBasisInfo.moloptBasisInfo.admmBasisInfo.lriBasisInfo.contractedBasisInfo.xcBasisInfo.admmBasisInfo.ccBasisInfo.contractedBasisInfo.coreBasisInfo.diffuseBasisInfo.electronsBasisInfo.from_string()BasisInfo.lriBasisInfo.moloptBasisInfo.pcBasisInfo.polarizationBasisInfo.softmatch()BasisInfo.srBasisInfo.valenceBasisInfo.xc
BrokenSymmetryCellCoordCp2kInputDOSDataFileDavidsonDftDftPlusUDiagonalizationE_Density_CubeForceEvalGaussianTypeOrbitalBasisSetGaussianTypeOrbitalBasisSet.infoGaussianTypeOrbitalBasisSet.nsetGaussianTypeOrbitalBasisSet.nGaussianTypeOrbitalBasisSet.lmaxGaussianTypeOrbitalBasisSet.lminGaussianTypeOrbitalBasisSet.nshellGaussianTypeOrbitalBasisSet.exponentsGaussianTypeOrbitalBasisSet.coefficientsGaussianTypeOrbitalBasisSet.coefficientsGaussianTypeOrbitalBasisSet.exponentsGaussianTypeOrbitalBasisSet.from_string()GaussianTypeOrbitalBasisSet.get_keyword()GaussianTypeOrbitalBasisSet.get_string()GaussianTypeOrbitalBasisSet.infoGaussianTypeOrbitalBasisSet.lmaxGaussianTypeOrbitalBasisSet.lminGaussianTypeOrbitalBasisSet.nGaussianTypeOrbitalBasisSet.nexpGaussianTypeOrbitalBasisSet.nsetGaussianTypeOrbitalBasisSet.nshell
GlobalGthPotentialGthPotential.infoGthPotential.n_elecsGthPotential.r_locGthPotential.nexp_pplGthPotential.c_exp_pplGthPotential.radiiGthPotential.nprjGthPotential.nprj_ppnlGthPotential.hprj_ppnlGthPotential.c_exp_pplGthPotential.from_section()GthPotential.from_string()GthPotential.get_keyword()GthPotential.get_section()GthPotential.get_string()GthPotential.hprj_ppnlGthPotential.n_elecsGthPotential.nexp_pplGthPotential.nprjGthPotential.nprj_ppnlGthPotential.r_locGthPotential.radii
KeywordKeywordListKindKpoint_SetKpointsLDOSMO_CubesMgridOrbitalTransformationPBEPDOSPotentialFilePotentialInfoQSScfSectionSectionListSmearSubsysV_Hartree_CubeXc_Functional
- pymatgen.io.cp2k.outputs module
Cp2kOutputCp2kOutput.as_dict()Cp2kOutput.band_structureCp2kOutput.calculation_typeCp2kOutput.chargeCp2kOutput.complete_dosCp2kOutput.completedCp2kOutput.convergence()Cp2kOutput.cp2k_versionCp2kOutput.is_hubbardCp2kOutput.is_metalCp2kOutput.is_moleculeCp2kOutput.multiplicityCp2kOutput.num_warningsCp2kOutput.parse_atomic_kind_info()Cp2kOutput.parse_bandstructure()Cp2kOutput.parse_cell_params()Cp2kOutput.parse_chi_tensor()Cp2kOutput.parse_cp2k_params()Cp2kOutput.parse_dft_params()Cp2kOutput.parse_dos()Cp2kOutput.parse_energies()Cp2kOutput.parse_files()Cp2kOutput.parse_forces()Cp2kOutput.parse_global_params()Cp2kOutput.parse_gtensor()Cp2kOutput.parse_hirshfeld()Cp2kOutput.parse_homo_lumo()Cp2kOutput.parse_hyperfine()Cp2kOutput.parse_initial_structure()Cp2kOutput.parse_input()Cp2kOutput.parse_ionic_steps()Cp2kOutput.parse_mo_eigenvalues()Cp2kOutput.parse_mulliken()Cp2kOutput.parse_nmr_shift()Cp2kOutput.parse_opt_steps()Cp2kOutput.parse_overlap_condition()Cp2kOutput.parse_plus_u_params()Cp2kOutput.parse_qs_params()Cp2kOutput.parse_raman()Cp2kOutput.parse_scf_opt()Cp2kOutput.parse_scf_params()Cp2kOutput.parse_stresses()Cp2kOutput.parse_structures()Cp2kOutput.parse_tddfpt()Cp2kOutput.parse_timing()Cp2kOutput.parse_total_numbers()Cp2kOutput.project_nameCp2kOutput.ran_successfully()Cp2kOutput.read_pattern()Cp2kOutput.read_table_pattern()Cp2kOutput.run_typeCp2kOutput.spin_polarized
parse_dos()parse_energy_file()parse_pdos()
- pymatgen.io.cp2k.sets module
CellOptSetCp2kValidationErrorDftSetDftSet.activate_epr()DftSet.activate_fast_minimization()DftSet.activate_hybrid()DftSet.activate_hyperfine()DftSet.activate_localize()DftSet.activate_motion()DftSet.activate_nmr()DftSet.activate_nonperiodic()DftSet.activate_polar()DftSet.activate_robust_minimization()DftSet.activate_spinspin()DftSet.activate_tddfpt()DftSet.activate_vdw_potential()DftSet.activate_very_strict_minimization()DftSet.create_subsys()DftSet.get_basis_and_potential()DftSet.get_cutoff_from_basis()DftSet.get_xc_functionals()DftSet.modify_dft_print_iters()DftSet.print_bandstructure()DftSet.print_dos()DftSet.print_e_density()DftSet.print_forces()DftSet.print_hirshfeld()DftSet.print_ldos()DftSet.print_mo()DftSet.print_mo_cubes()DftSet.print_mulliken()DftSet.print_pdos()DftSet.print_v_hartree()DftSet.set_charge()DftSet.validate()DftSet.write_basis_set_file()DftSet.write_potential_file()
HybridCellOptSetHybridRelaxSetHybridStaticSetRelaxSetStaticSet
- pymatgen.io.cp2k.utils module
Module contents
Module for CP2K input/output parsing as well as sets for standard calculations