pymatgen.io.cp2k package
Subpackages
Submodules
- pymatgen.io.cp2k.inputs module
AtomicMetadata
AtomicMetadata.info
AtomicMetadata.element
AtomicMetadata.potential
AtomicMetadata.name
AtomicMetadata.alias_names
AtomicMetadata.filename
AtomicMetadata.version
AtomicMetadata.alias_names
AtomicMetadata.element
AtomicMetadata.filename
AtomicMetadata.get_hash()
AtomicMetadata.get_string()
AtomicMetadata.info
AtomicMetadata.name
AtomicMetadata.potential
AtomicMetadata.softmatch()
AtomicMetadata.version
Band_Structure
BasisFile
BasisInfo
BasisInfo.electrons
BasisInfo.core
BasisInfo.valence
BasisInfo.polarization
BasisInfo.diffuse
BasisInfo.cc
BasisInfo.pc
BasisInfo.sr
BasisInfo.molopt
BasisInfo.admm
BasisInfo.lri
BasisInfo.contracted
BasisInfo.xc
BasisInfo.admm
BasisInfo.cc
BasisInfo.contracted
BasisInfo.core
BasisInfo.diffuse
BasisInfo.electrons
BasisInfo.from_string()
BasisInfo.lri
BasisInfo.molopt
BasisInfo.pc
BasisInfo.polarization
BasisInfo.softmatch()
BasisInfo.sr
BasisInfo.valence
BasisInfo.xc
BrokenSymmetry
Cell
Coord
Cp2kInput
DOS
DataFile
Davidson
Dft
DftPlusU
Diagonalization
E_Density_Cube
ForceEval
GaussianTypeOrbitalBasisSet
GaussianTypeOrbitalBasisSet.info
GaussianTypeOrbitalBasisSet.nset
GaussianTypeOrbitalBasisSet.n
GaussianTypeOrbitalBasisSet.lmax
GaussianTypeOrbitalBasisSet.lmin
GaussianTypeOrbitalBasisSet.nshell
GaussianTypeOrbitalBasisSet.exponents
GaussianTypeOrbitalBasisSet.coefficients
GaussianTypeOrbitalBasisSet.coefficients
GaussianTypeOrbitalBasisSet.exponents
GaussianTypeOrbitalBasisSet.from_string()
GaussianTypeOrbitalBasisSet.get_keyword()
GaussianTypeOrbitalBasisSet.get_string()
GaussianTypeOrbitalBasisSet.info
GaussianTypeOrbitalBasisSet.lmax
GaussianTypeOrbitalBasisSet.lmin
GaussianTypeOrbitalBasisSet.n
GaussianTypeOrbitalBasisSet.nexp
GaussianTypeOrbitalBasisSet.nset
GaussianTypeOrbitalBasisSet.nshell
Global
GthPotential
GthPotential.info
GthPotential.n_elecs
GthPotential.r_loc
GthPotential.nexp_ppl
GthPotential.c_exp_ppl
GthPotential.radii
GthPotential.nprj
GthPotential.nprj_ppnl
GthPotential.hprj_ppnl
GthPotential.c_exp_ppl
GthPotential.from_section()
GthPotential.from_string()
GthPotential.get_keyword()
GthPotential.get_section()
GthPotential.get_string()
GthPotential.hprj_ppnl
GthPotential.n_elecs
GthPotential.nexp_ppl
GthPotential.nprj
GthPotential.nprj_ppnl
GthPotential.r_loc
GthPotential.radii
Keyword
KeywordList
Kind
Kpoint_Set
Kpoints
LDOS
MO_Cubes
Mgrid
OrbitalTransformation
PBE
PDOS
PotentialFile
PotentialInfo
QS
Scf
Section
SectionList
Smear
Subsys
V_Hartree_Cube
Xc_Functional
- pymatgen.io.cp2k.outputs module
Cp2kOutput
Cp2kOutput.as_dict()
Cp2kOutput.band_structure
Cp2kOutput.calculation_type
Cp2kOutput.charge
Cp2kOutput.complete_dos
Cp2kOutput.completed
Cp2kOutput.convergence()
Cp2kOutput.cp2k_version
Cp2kOutput.is_hubbard
Cp2kOutput.is_metal
Cp2kOutput.is_molecule
Cp2kOutput.multiplicity
Cp2kOutput.num_warnings
Cp2kOutput.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_name
Cp2kOutput.ran_successfully()
Cp2kOutput.read_pattern()
Cp2kOutput.read_table_pattern()
Cp2kOutput.run_type
Cp2kOutput.spin_polarized
parse_dos()
parse_energy_file()
parse_pdos()
- pymatgen.io.cp2k.sets module
CellOptSet
Cp2kValidationError
DftSet
DftSet.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()
HybridCellOptSet
HybridRelaxSet
HybridStaticSet
RelaxSet
StaticSet
- pymatgen.io.cp2k.utils module
Module contents
Module for CP2K input/output parsing as well as sets for standard calculations