Index

_

__call__() (pwtools.eos.EosFit method) (pwtools.eos.EVFunction method) (pwtools.eos.Vinet method) (pwtools.io.ReadFactory method) (pwtools.num.Interpol2D method) (pwtools.num.PolyFit method) (pwtools.num.PolyFit1D method) (pwtools.num.Spline method) (pwtools.rbf.core.Rbf method) (pwtools.rbf.hyperopt.FitError method) (pwtools.signal.FIRFilter method) (pwtools.visualize.ViewFactory method), [1] __getitem__() (pwtools.crys.Trajectory method) __init__() (pwtools.base.FlexibleGetters method) (pwtools.batch.Calculation method) (pwtools.batch.Case method) (pwtools.batch.FileTemplate method) (pwtools.batch.Machine method) (pwtools.batch.ParameterStudy method) (pwtools.calculators.CalculatorBase method) (pwtools.calculators.FileIOCalculator method) (pwtools.calculators.Lammps method) (pwtools.calculators.Pwscf method) (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.crys.UnitsHandler method) (pwtools.decorators.lazyprop method) (pwtools.eos.ElkEOSFit method) (pwtools.eos.EosFit method) (pwtools.eos.EVFunction method) (pwtools.eos.ExternEOS method) (pwtools.eos.Vinet method) (pwtools.io.ReadFactory method) (pwtools.kpath.SpecialPointsPath method) (pwtools.mpl.Data2D method) (pwtools.mpl.Plot method) (pwtools.num.DataND method) (pwtools.num.Fit1D method) (pwtools.num.Interpol2D method) (pwtools.num.PolyFit method) (pwtools.num.PolyFit1D method) (pwtools.num.Spline method) (pwtools.parse.CifFile method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.Cp2kSCFOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.DcdOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PDBFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) (pwtools.parse.StructureFileParser method) (pwtools.parse.TrajectoryFileParser method) (pwtools.random.RandomStructure method) (pwtools.rbf.core.Rbf method) (pwtools.rbf.hyperopt.FitError method) (pwtools.rbf.hyperopt.RepeatedKFold method) (pwtools.signal.FIRFilter method) (pwtools.sql.SQLEntry method) (pwtools.sql.SQLiteDB method) (pwtools.thermo.Gibbs method) (pwtools.thermo.HarmonicThermo method) (pwtools.timer.TagTimer method) (pwtools.visualize.ViewFactory method)

_ase_missing() (in module pwtools.calculators) _ensure_list() (in module pwtools.comb) _np_distsq() (in module pwtools.rbf.core) _read_header_config() (in module pwtools.arrayio) _trans() (in module pwtools.crys) _vinet() (in module pwtools.eos) _vinet_deriv1() (in module pwtools.eos) _vinet_deriv2() (in module pwtools.eos) _write_header_config() (in module pwtools.arrayio)

A

a0 (in module pwtools.constants) (in module pwtools.mttk) a0_to_A (in module pwtools.constants) a2_to_an() (pwtools.num.DataND method) acorr (in module pwtools._flib) acorr() (in module pwtools.signal) add_column() (pwtools.sql.SQLiteDB method) add_columns() (pwtools.sql.SQLiteDB method) add_doc() (in module pwtools.mttk) add_to_config() (in module pwtools.common) align_cart() (in module pwtools.crys) alpha (in module pwtools.constants) amu (in module pwtools.constants) Ang (in module pwtools.constants) (in module pwtools.eos) (in module pwtools.parse) angle() (in module pwtools.crys) angles (in module pwtools._flib) angles() (in module pwtools.crys) Angstrom (in module pwtools.constants) (in module pwtools.crys) (in module pwtools.parse) apply_units() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.crys.UnitsHandler method) (pwtools.parse.CifFile method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.Cp2kSCFOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PDBFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) (pwtools.parse.StructureFileParser method) (pwtools.parse.TrajectoryFileParser method) arr1d_from_txt() (in module pwtools.parse) arr2d_from_txt() (in module pwtools.parse) arr2d_to_3d() (in module pwtools.arrayio) asseq() (in module pwtools.common) assert_attr() (pwtools.base.FlexibleGetters method) (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.crys.UnitsHandler method) (pwtools.eos.ElkEOSFit method) (pwtools.eos.ExternEOS method) (pwtools.parse.CifFile method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.Cp2kSCFOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PDBFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) (pwtools.parse.StructureFileParser method) (pwtools.parse.TrajectoryFileParser method) assert_attr_lst() (pwtools.base.FlexibleGetters method) (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.crys.UnitsHandler method) (pwtools.eos.ElkEOSFit method) (pwtools.eos.ExternEOS method) (pwtools.parse.CifFile method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.Cp2kSCFOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PDBFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) (pwtools.parse.StructureFileParser method) (pwtools.parse.TrajectoryFileParser method)

assert_cond() (in module pwtools.common) assert_set_attr() (pwtools.base.FlexibleGetters method) (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.crys.UnitsHandler method) (pwtools.eos.ElkEOSFit method) (pwtools.eos.ExternEOS method) (pwtools.parse.CifFile method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.Cp2kSCFOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PDBFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) (pwtools.parse.StructureFileParser method) (pwtools.parse.TrajectoryFileParser method) assert_set_attr_lst() (pwtools.base.FlexibleGetters method) (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.crys.UnitsHandler method) (pwtools.eos.ElkEOSFit method) (pwtools.eos.ExternEOS method) (pwtools.parse.CifFile method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.Cp2kSCFOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PDBFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) (pwtools.parse.StructureFileParser method) (pwtools.parse.TrajectoryFileParser method) assert_struct() (in module pwtools.visualize) atoms2struct() (in module pwtools.crys) atpos_str() (in module pwtools.pwscf) atpos_str_fast() (in module pwtools.pwscf) atspec_str() (in module pwtools.pwscf) attach_column() (pwtools.sql.SQLiteDB method) avo (in module pwtools.constants) avogadro_cmd (in module pwtools.visualize) AWK (in module pwtools.parse) axes (pwtools.num.DataND attribute) axis_lens() (in module pwtools.parse)

B

backtick() (in module pwtools.common) backup() (in module pwtools.common) barostat_mass_w() (in module pwtools.mttk) barostat_mass_wg() (in module pwtools.mttk) barostat_nhc_masses() (in module pwtools.mttk) base (in module pwtools.atomic_data), [1]

Bohr (in module pwtools.constants) (in module pwtools.eos) (in module pwtools.parse) Bohr_to_Ang (in module pwtools.constants) bool2str() (in module pwtools.pwscf) bulkmod() (pwtools.eos.EosFit method)

C

c0 (in module pwtools.constants) (in module pwtools.thermo) calc_bv() (pwtools.eos.ElkEOSFit method) (pwtools.eos.ExternEOS method) calc_F() (pwtools.thermo.Gibbs method) calc_G() (pwtools.thermo.Gibbs method) calc_H() (pwtools.thermo.Gibbs method) Calculation (class in pwtools.batch) CalculatorBase (class in pwtools.calculators) call_vmd_measure_gofr() (in module pwtools.crys) cart2frac (in module pwtools._flib) cart2frac_traj (in module pwtools._flib) Case (class in pwtools.batch) cauchy() (in module pwtools.signal) cc (in module pwtools.mpl) cc2cell() (in module pwtools.crys) cc2cell3d() (in module pwtools.crys) cc2celldm() (in module pwtools.crys) ccl (in module pwtools.mpl) ccm (in module pwtools.mpl) cell2cc() (in module pwtools.crys) cell2cc3d() (in module pwtools.crys) celldm2cc() (in module pwtools.crys) center_on_atom() (in module pwtools.crys) check_set_attr() (pwtools.base.FlexibleGetters method) (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.crys.UnitsHandler method) (pwtools.eos.ElkEOSFit method) (pwtools.eos.ExternEOS method) (pwtools.parse.CifFile method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.Cp2kSCFOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PDBFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) (pwtools.parse.StructureFileParser method) (pwtools.parse.TrajectoryFileParser method) check_set_attr_lst() (pwtools.base.FlexibleGetters method) (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.crys.UnitsHandler method) (pwtools.eos.ElkEOSFit method) (pwtools.eos.ExternEOS method) (pwtools.parse.CifFile method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.Cp2kSCFOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PDBFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) (pwtools.parse.StructureFileParser method) (pwtools.parse.TrajectoryFileParser method)

cif_clear_atom_symbol() (pwtools.parse.CifFile method) cif_str2float() (pwtools.parse.CifFile method) CifFile (class in pwtools.parse) clc (in module pwtools.mpl) clean_ax3d() (in module pwtools.mpl) cm (in module pwtools.mpl) cmc (in module pwtools.mpl) collect_legends() (in module pwtools.mpl) (pwtools.mpl.Plot method) color_ax() (in module pwtools.mpl) colors (in module pwtools.mpl) colors_linestyles (in module pwtools.mpl) colors_markers (in module pwtools.mpl) commit() (pwtools.sql.SQLiteDB method) compress() (in module pwtools.crys) (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) concatenate() (in module pwtools.crys) conv_table() (in module pwtools.batch) coord_trans() (in module pwtools.crys) coord_trans3d() (in module pwtools.crys) copy() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.mpl.Data2D method) (pwtools.mpl.Data3D method) coth() (in module pwtools.thermo) covalent_radii (in module pwtools.atomic_data) Cp2kDcdMDOutputFile (class in pwtools.parse) Cp2kMDOutputFile (class in pwtools.parse) Cp2kRelaxOutputFile (class in pwtools.parse) Cp2kSCFOutputFile (class in pwtools.parse) cpickle_load() (in module pwtools.common) CpmdMDOutputFile (class in pwtools.parse) CpmdSCFOutputFile (class in pwtools.parse) create_table() (pwtools.sql.SQLiteDB method) crys_add_doc() (in module pwtools.decorators) ctypes (in module pwtools.atomic_data), [1] cv() (pwtools.rbf.hyperopt.FitError method) (pwtools.thermo.HarmonicThermo method) cycle_colors (in module pwtools.mpl) cycle_colors_linestyles (in module pwtools.mpl) cycle_colors_markers (in module pwtools.mpl) cycle_linestyles_colors (in module pwtools.mpl) cycle_markers (in module pwtools.mpl) cycle_markers_colors (in module pwtools.mpl)

D

data (in module pwtools.atomic_data), [1] Data2D (class in pwtools.mpl) Data3D (in module pwtools.mpl) DataND (class in pwtools.num) DcdOutputFile (class in pwtools.parse) dct2lst() (pwtools.eos.EVFunction method) (pwtools.eos.Vinet method) debye_func() (in module pwtools.thermo) default_parameters (pwtools.calculators.Lammps attribute) (pwtools.calculators.Pwscf attribute) default_repl_keys() (in module pwtools.batch) default_units (pwtools.parse.CifFile attribute) (pwtools.parse.Cp2kDcdMDOutputFile attribute) (pwtools.parse.Cp2kMDOutputFile attribute) (pwtools.parse.Cp2kRelaxOutputFile attribute) (pwtools.parse.Cp2kSCFOutputFile attribute) (pwtools.parse.CpmdMDOutputFile attribute) (pwtools.parse.CpmdSCFOutputFile attribute) (pwtools.parse.LammpsDcdMDOutputFile attribute) (pwtools.parse.LammpsTextMDOutputFile attribute) (pwtools.parse.PDBFile attribute) (pwtools.parse.PwMDOutputFile attribute) (pwtools.parse.PwSCFOutputFile attribute) (pwtools.parse.PwVCMDOutputFile attribute) (pwtools.parse.StructureFileParser attribute) (pwtools.parse.TrajectoryFileParser attribute) deriv() (pwtools.eos.EVFunction method) (pwtools.eos.Vinet method) (pwtools.rbf.core.Rbf method) deriv_jax() (pwtools.rbf.core.Rbf method) deriv_spl() (in module pwtools.num) dft() (in module pwtools.signal)

dict2class() (in module pwtools.common) dict2str() (in module pwtools.common) direct_pdos() (in module pwtools.pydos) distances() (in module pwtools.crys) distances_traj (in module pwtools._flib) distances_traj() (in module pwtools.crys) distsq (in module pwtools._flib) distsq() (in module pwtools.num) distsq_frac (in module pwtools._flib) dtype (in module pwtools.atomic_data), [1] dump() (pwtools.base.FlexibleGetters method) (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.crys.UnitsHandler method) (pwtools.eos.ElkEOSFit method) (pwtools.eos.ExternEOS method) (pwtools.parse.CifFile method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.Cp2kSCFOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PDBFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) (pwtools.parse.StructureFileParser method) (pwtools.parse.TrajectoryFileParser method) dyn (in module pwtools.constants)

E

e0 (in module pwtools.constants) Eh (in module pwtools.constants) einstein_func() (in module pwtools.thermo) ElkEOSFit (class in pwtools.eos) EosFit (class in pwtools.eos) EPS (in module pwtools.common) (in module pwtools.num) (in module pwtools.pwscf) eps0 (in module pwtools.constants) err_cv() (pwtools.rbf.hyperopt.FitError method) err_direct() (pwtools.rbf.hyperopt.FitError method) Eryd (in module pwtools.constants) estimate_p() (in module pwtools.rbf.core) euclidean_dists() (in module pwtools.rbf.core) euler_matrix() (in module pwtools.num) eV (in module pwtools.constants) (in module pwtools.eos) (in module pwtools.io) (in module pwtools.parse) (in module pwtools.thermo)

eV_by_Ang3_to_GPa (in module pwtools.constants) (in module pwtools.eos) (in module pwtools.thermo) eV_by_Ang3_to_Pa (in module pwtools.constants) evaluate() (pwtools.eos.EVFunction method) (pwtools.eos.Vinet method) EVFunction (class in pwtools.eos) evib() (pwtools.thermo.HarmonicThermo method) execute() (pwtools.sql.SQLiteDB method) executemany() (pwtools.sql.SQLiteDB method) executescript() (pwtools.sql.SQLiteDB method) expansion() (in module pwtools.thermo) extend_array() (in module pwtools.num) ExternEOS (class in pwtools.eos) ezfft() (in module pwtools.signal)

F

FakeASEAtoms (class in pwtools.crys) fempty() (in module pwtools.num) ffloat() (in module pwtools.common) fft_1d_loop() (in module pwtools.signal) fftsample() (in module pwtools.signal) fig_ax() (in module pwtools.mpl) fig_ax3d() (in module pwtools.mpl) file_read() (in module pwtools.common) file_readlines() (in module pwtools.common) file_template_replace() (in module pwtools.common) file_write() (in module pwtools.common) FileIOCalculator (class in pwtools.calculators) FileTemplate (class in pwtools.batch) fill_column() (pwtools.sql.SQLiteDB method) fill_infile_templ() (pwtools.calculators.CalculatorBase method) (pwtools.calculators.Lammps method) (pwtools.calculators.Pwscf method) find_exe() (in module pwtools.calculators) find_peaks() (in module pwtools.signal) find_sqltype() (in module pwtools.sql) findmin() (in module pwtools.num) findroot() (in module pwtools.num) finish() (pwtools.sql.SQLiteDB method) FIRFilter (class in pwtools.signal) fit() (pwtools.eos.ElkEOSFit method) (pwtools.eos.EosFit method) (pwtools.eos.ExternEOS method) (pwtools.rbf.core.Rbf method)

Fit1D (class in pwtools.num) fit_error() (pwtools.rbf.core.Rbf method) fit_opt() (in module pwtools.rbf.hyperopt) FitError (class in pwtools.rbf.hyperopt) fix_eps() (in module pwtools.common) fix_sql_header() (in module pwtools.sql) fix_sqltype() (in module pwtools.sql) flags (in module pwtools.atomic_data), [1] flat (in module pwtools.atomic_data), [1] flatten() (in module pwtools.common) FlexibleGetters (class in pwtools.base) float_from_txt() (in module pwtools.parse) float_re (in module pwtools.regex) fpj() (in module pwtools.common) frac2cart (in module pwtools._flib) frac2cart_traj (in module pwtools._flib) frepr() (in module pwtools.common) fs (in module pwtools.constants) (in module pwtools.parse) fullpath() (in module pwtools.common) fullpathjoin() (in module pwtools.common) fvacf() (in module pwtools.pydos) fvib() (pwtools.thermo.HarmonicThermo method)

G

gauss() (in module pwtools.signal) get_2d_testdata() (in module pwtools.mpl) get_alat() (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) get_array() (pwtools.sql.SQLiteDB method) get_array1d() (pwtools.sql.SQLiteDB method) get_ase_atoms() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) get_atomic_numbers() (pwtools.crys.FakeASEAtoms method) get_cell() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.DcdOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) get_cell_unit() (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwVCMDOutputFile method) get_cont() (pwtools.parse.CifFile method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.Cp2kSCFOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PDBFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) (pwtools.parse.StructureFileParser method) (pwtools.parse.TrajectoryFileParser method) get_coords() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.parse.CifFile method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.DcdOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PDBFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) get_coords_frac() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.parse.CifFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwVCMDOutputFile method) get_coords_unit() (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwVCMDOutputFile method) get_cryst_const() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.parse.CifFile method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.DcdOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PDBFile method) get_dcd_file_info (in module pwtools._dcd) get_dict() (pwtools.sql.SQLiteDB method) get_distsq() (pwtools.rbf.core.Rbf method) get_econst() (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.PwVCMDOutputFile method) get_ekin() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwVCMDOutputFile method) get_ekin_cell() (pwtools.parse.CpmdMDOutputFile method) get_ekin_elec() (pwtools.parse.CpmdMDOutputFile method) get_ekinc() (pwtools.parse.CpmdMDOutputFile method) get_ekinh() (pwtools.parse.CpmdMDOutputFile method) get_etot() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.Cp2kSCFOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) get_fake_ase_atoms() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) get_filename() (in module pwtools.common) get_forces() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.Cp2kSCFOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) get_header() (pwtools.sql.SQLiteDB method) get_jobfile_basename() (pwtools.batch.Machine method) get_list1d() (pwtools.sql.SQLiteDB method) get_magnetic_moments() (pwtools.crys.FakeASEAtoms method) get_mass() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) get_mass_unique() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) get_max() (pwtools.eos.EosFit method) (pwtools.num.Fit1D method) (pwtools.num.PolyFit1D method) (pwtools.num.Spline method) get_max_rowid() (pwtools.sql.SQLiteDB method) get_min() (pwtools.eos.ElkEOSFit method) (pwtools.eos.EosFit method) (pwtools.eos.EVFunction method) (pwtools.eos.ExternEOS method) (pwtools.eos.Vinet method) (pwtools.num.Fit1D method) (pwtools.num.Interpol2D method) (pwtools.num.PolyFit method) (pwtools.num.PolyFit1D method) (pwtools.num.Spline method) get_natoms() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.Cp2kSCFOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.DcdOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) get_nkpoints() (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) get_nspecies() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) get_nstep() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.DcdOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method)

get_nstep_scf() (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) get_ntypat() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) get_order() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) get_params() (pwtools.rbf.core.Rbf method) get_path_norm() (in module pwtools.kpath) get_pressure() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) get_random_cryst_const() (pwtools.random.RandomStructure method) get_random_struct() (pwtools.random.RandomStructure method) get_return_attr() (pwtools.base.FlexibleGetters method) (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.crys.UnitsHandler method) (pwtools.eos.ElkEOSFit method) (pwtools.eos.ExternEOS method) (pwtools.parse.CifFile method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.Cp2kSCFOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PDBFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) (pwtools.parse.StructureFileParser method) (pwtools.parse.TrajectoryFileParser method) get_root() (pwtools.eos.EosFit method) (pwtools.num.Fit1D method) (pwtools.num.PolyFit1D method) (pwtools.num.Spline method) get_scf_converged() (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) get_single() (pwtools.sql.SQLiteDB method) get_spglib() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) get_spl_bv() (pwtools.eos.ElkEOSFit method) (pwtools.eos.ExternEOS method) get_spl_ev() (pwtools.eos.ElkEOSFit method) (pwtools.eos.ExternEOS method) get_spl_pv() (pwtools.eos.ElkEOSFit method) (pwtools.eos.ExternEOS method) get_sql_record() (pwtools.batch.Calculation method) (pwtools.batch.Machine method) get_stress() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.Cp2kSCFOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) get_struct() (pwtools.parse.CifFile method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.Cp2kSCFOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PDBFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) (pwtools.parse.StructureFileParser method) (pwtools.parse.TrajectoryFileParser method) get_symbols() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.parse.CifFile method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.Cp2kSCFOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PDBFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) get_symbols_unique() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) get_table() (pwtools.sql.SQLiteDB method) get_temperature() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwVCMDOutputFile method) get_temperature_cell() (pwtools.parse.CpmdMDOutputFile method) get_test_db() (in module pwtools.sql) get_time() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) get_timestep() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwVCMDOutputFile method) get_traj() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwVCMDOutputFile method) (pwtools.parse.TrajectoryFileParser method) get_typat() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) get_velocity() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) get_volume() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.DcdOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) get_znucl() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) get_znucl_unique() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) Gibbs (class in pwtools.thermo) GPa (in module pwtools.constants) grid_in_cell() (in module pwtools.crys)

H

h (in module pwtools.constants) Ha (in module pwtools.constants) (in module pwtools.eos) (in module pwtools.io) (in module pwtools.parse) Ha_to_eV (in module pwtools.constants) HarmonicThermo (class in pwtools.thermo) Hartree (in module pwtools.constants)

has_column() (pwtools.sql.SQLiteDB method) has_table() (pwtools.sql.SQLiteDB method) hbar (in module pwtools.constants) HEADER_COMMENT (in module pwtools.arrayio) HEADER_DTYPE (in module pwtools.dcd) HEADER_MAXLINES (in module pwtools.arrayio) HEADER_TYPES (in module pwtools.dcd) hplanck (in module pwtools.constants) (in module pwtools.thermo)

I

ibrav2cell() (in module pwtools.pwscf) ic (in module pwtools.mpl) icl (in module pwtools.mpl) icm (in module pwtools.mpl) iflatten() (in module pwtools.common) ilc (in module pwtools.mpl) im (in module pwtools.mpl) imag (in module pwtools.atomic_data), [1] imc (in module pwtools.mpl) implemented_properties (pwtools.calculators.Lammps attribute) (pwtools.calculators.Pwscf attribute) infile_templ (pwtools.calculators.Lammps attribute) (pwtools.calculators.Pwscf attribute) init_attr_lst() (pwtools.base.FlexibleGetters method) (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.crys.UnitsHandler method) (pwtools.eos.ElkEOSFit method) (pwtools.eos.ExternEOS method) (pwtools.parse.CifFile method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.Cp2kSCFOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PDBFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) (pwtools.parse.StructureFileParser method) (pwtools.parse.TrajectoryFileParser method) init_params_from_input() (pwtools.calculators.CalculatorBase method) (pwtools.calculators.Lammps method) (pwtools.calculators.Pwscf method) inner_points_mask() (in module pwtools.num) int_from_txt() (in module pwtools.parse) Interpol2D (class in pwtools.num) invsplev() (pwtools.num.Spline method) is_mono() (pwtools.eos.EosFit method) (pwtools.num.Fit1D method) (pwtools.num.PolyFit1D method) (pwtools.num.Spline method) is_same_struct() (in module pwtools.symmetry) is_seq() (in module pwtools.common) is_set_attr() (pwtools.base.FlexibleGetters method) (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.crys.UnitsHandler method) (pwtools.eos.ElkEOSFit method) (pwtools.eos.ExternEOS method) (pwtools.parse.CifFile method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.Cp2kSCFOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PDBFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) (pwtools.parse.StructureFileParser method) (pwtools.parse.TrajectoryFileParser method)

is_set_attr_lst() (pwtools.base.FlexibleGetters method) (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.crys.UnitsHandler method) (pwtools.eos.ElkEOSFit method) (pwtools.eos.ExternEOS method) (pwtools.parse.CifFile method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.Cp2kSCFOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PDBFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) (pwtools.parse.StructureFileParser method) (pwtools.parse.TrajectoryFileParser method) is_struct (pwtools.crys.FakeASEAtoms attribute) (pwtools.crys.Structure attribute) (pwtools.crys.Trajectory attribute) is_traj (pwtools.crys.FakeASEAtoms attribute) (pwtools.crys.Structure attribute) (pwtools.crys.Trajectory attribute) isochoric_heat_capacity() (pwtools.thermo.HarmonicThermo method) itemsize (in module pwtools.atomic_data), [1] iter_colors (in module pwtools.mpl) iter_colors_linestyles (in module pwtools.mpl) iter_colors_markers (in module pwtools.mpl) iter_linestyles (in module pwtools.mpl) iter_linestyles_colors (in module pwtools.mpl) iter_markers (in module pwtools.mpl) iter_markers_colors (in module pwtools.mpl)

J

J_to_eV (in module pwtools.constants) J_to_rcm (in module pwtools.constants)

JAX_MODE (in module pwtools.rbf.core) jit() (in module pwtools.rbf.core)

K

kb (in module pwtools.constants) (in module pwtools.mttk) (in module pwtools.thermo) kgrid() (in module pwtools.crys) kpath() (in module pwtools.kpath) kpoints_str() (in module pwtools.pwscf)

kpoints_str_pwin() (in module pwtools.pwscf) kpoints_str_pwin_full() (in module pwtools.pwscf) kpointstr() (in module pwtools.pwscf) kpointstr_pwin() (in module pwtools.pwscf) kpointstr_pwin2() (in module pwtools.pwscf) kpts2mp() (in module pwtools.calculators)

L

Lammps (class in pwtools.calculators) LammpsDcdMDOutputFile (class in pwtools.parse) LammpsTextMDOutputFile (class in pwtools.parse) lazyprop (class in pwtools.decorators) legend() (pwtools.mpl.Plot method) linestyles (in module pwtools.mpl) linestyles_colors (in module pwtools.mpl) load() (pwtools.base.FlexibleGetters method) (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.crys.UnitsHandler method) (pwtools.eos.ElkEOSFit method) (pwtools.eos.ExternEOS method) (pwtools.parse.CifFile method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.Cp2kSCFOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PDBFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) (pwtools.parse.StructureFileParser method) (pwtools.parse.TrajectoryFileParser method)

load_h5() (in module pwtools.io) lorentz() (in module pwtools.signal) lst2dct() (pwtools.eos.EVFunction method) (pwtools.eos.Vinet method)

M

m0 (in module pwtools.constants) (in module pwtools.mttk) Machine (class in pwtools.batch) make_axes_grid_fig() (in module pwtools.mpl) makedb() (in module pwtools.sql) makedirs() (in module pwtools.common) markers (in module pwtools.mpl) markers_colors (in module pwtools.mpl) masses (in module pwtools.atomic_data) match_mask() (in module pwtools.num) MaxDerivException mean() (in module pwtools.crys) meshgridt() (in module pwtools.mpl) (in module pwtools.num) min_image_convention() (in module pwtools.crys) mirror() (in module pwtools.signal) missing (in module pwtools.atomic_data) mix() (in module pwtools.crys) module pwtools._dcd pwtools._flib pwtools.arrayio pwtools.atomic_data pwtools.base pwtools.batch pwtools.calculators pwtools.comb pwtools.common pwtools.config pwtools.constants pwtools.crys pwtools.dcd pwtools.decorators pwtools.eos pwtools.io pwtools.kpath pwtools.lammps pwtools.mpl pwtools.mttk pwtools.num pwtools.parse pwtools.pwscf pwtools.pydos pwtools.random pwtools.rbf.core pwtools.rbf.hyperopt pwtools.regex pwtools.signal pwtools.sql pwtools.symmetry pwtools.thermo pwtools.timer pwtools.verbose pwtools.visualize

mu0 (in module pwtools.constants)

N

name (in module pwtools.config) nbytes (in module pwtools.atomic_data), [1] nd (pwtools.num.DataND attribute) ndim (in module pwtools.atomic_data), [1] nearest_neighbors() (in module pwtools.crys) nearest_neighbors_from_dists() (in module pwtools.crys) nearest_neighbors_struct() (in module pwtools.crys)

nested_loops() (in module pwtools.comb) new_axis() (in module pwtools.mpl) norm() (in module pwtools.num) norm_int() (in module pwtools.num) normalize() (in module pwtools.num) nstep_from_txt() (in module pwtools.parse) numbers (in module pwtools.atomic_data)

O

odd() (in module pwtools.signal) open_and_close() (in module pwtools.decorators)

open_file (in module pwtools._dcd) order_similar() (in module pwtools.num)

P

p() (pwtools.timer.TagTimer method) pad_zeros() (in module pwtools.signal) ParameterStudy (class in pwtools.batch) parse() (pwtools.parse.CifFile method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.Cp2kSCFOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PDBFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) (pwtools.parse.StructureFileParser method) (pwtools.parse.TrajectoryFileParser method) particle_nhc_masses() (in module pwtools.mttk) pbc_wrap() (in module pwtools.crys) pbc_wrap_coords() (in module pwtools.crys) PDBFile (class in pwtools.parse) pdos() (in module pwtools.pydos) permit_sigpipe() (in module pwtools.common) pi (in module pwtools.constants) (in module pwtools.crys) (in module pwtools.num) (in module pwtools.parse) (in module pwtools.random) (in module pwtools.thermo) Plot (class in pwtools.mpl) plot_dis() (in module pwtools.kpath) plotlines3d() (in module pwtools.mpl) poly_powers() (in module pwtools.num) poly_str() (in module pwtools.num) PolyFit (class in pwtools.num) polyfit() (in module pwtools.num) PolyFit1D (class in pwtools.num) polyval() (in module pwtools.num) pop_from_list() (in module pwtools.common) populated_attrs() (in module pwtools.crys) predict() (pwtools.rbf.core.Rbf method) prepare_plots() (in module pwtools.mpl) pressure() (pwtools.eos.EosFit method) print_dct() (in module pwtools.common) ps (in module pwtools.constants) (in module pwtools.parse) pt (in module pwtools.atomic_data) pt() (pwtools.timer.TagTimer method) PwMDOutputFile (class in pwtools.parse) Pwscf (class in pwtools.calculators) PwSCFOutputFile (class in pwtools.parse) pwtools._dcd module pwtools._flib module pwtools.arrayio module pwtools.atomic_data module pwtools.base module

pwtools.batch module pwtools.calculators module pwtools.comb module pwtools.common module pwtools.config module pwtools.constants module pwtools.crys module pwtools.dcd module pwtools.decorators module pwtools.eos module pwtools.io module pwtools.kpath module pwtools.lammps module pwtools.mpl module pwtools.mttk module pwtools.num module pwtools.parse module pwtools.pwscf module pwtools.pydos module pwtools.random module pwtools.rbf.core module pwtools.rbf.hyperopt module pwtools.regex module pwtools.signal module pwtools.sql module pwtools.symmetry module pwtools.thermo module pwtools.timer module pwtools.verbose module pwtools.visualize module PwVCMDOutputFile (class in pwtools.parse) pyvacf() (in module pwtools.pydos)

R

R (in module pwtools.constants) (in module pwtools.thermo) random_struct() (in module pwtools.random) RandomStructure (class in pwtools.random) RandomStructureFail raw_return() (pwtools.base.FlexibleGetters method) (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.crys.UnitsHandler method) (pwtools.eos.ElkEOSFit method) (pwtools.eos.ExternEOS method) (pwtools.parse.CifFile method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.Cp2kSCFOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PDBFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) (pwtools.parse.StructureFileParser method) (pwtools.parse.TrajectoryFileParser method) raw_slice_get() (pwtools.base.FlexibleGetters method) (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.crys.UnitsHandler method) (pwtools.eos.ElkEOSFit method) (pwtools.eos.ExternEOS method) (pwtools.parse.CifFile method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.Cp2kSCFOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PDBFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) (pwtools.parse.StructureFileParser method) (pwtools.parse.TrajectoryFileParser method) Rbf (class in pwtools.rbf.core) rbf_dct (in module pwtools.rbf.core) rbf_gauss() (in module pwtools.rbf.core) rbf_inv_multi() (in module pwtools.rbf.core)

rbf_multi() (in module pwtools.rbf.core) rcm_to_Hz (in module pwtools.constants) read_all_dyn() (in module pwtools.pwscf) read_cif (in module pwtools.io) read_cp2k_md (in module pwtools.io) read_cp2k_md_dcd (in module pwtools.io) read_cp2k_relax (in module pwtools.io) read_cp2k_scf (in module pwtools.io) read_cpmd_md (in module pwtools.io) read_cpmd_scf (in module pwtools.io) read_dcd_data (in module pwtools._dcd) read_dcd_data() (in module pwtools.dcd) read_dcd_data_f() (in module pwtools.dcd) read_dcd_data_from_unit (in module pwtools._dcd) read_dcd_data_ref() (in module pwtools.dcd) read_dcd_header() (in module pwtools.dcd) read_dcd_header_from_unit (in module pwtools._dcd) read_dyn() (in module pwtools.pwscf) read_dynmat() (in module pwtools.pwscf) read_dynmat_ir_raman() (in module pwtools.pwscf) read_dynmat_out() (in module pwtools.pwscf) read_h5() (in module pwtools.io) read_lammps_md_dcd (in module pwtools.io) read_lammps_md_txt (in module pwtools.io) read_matdyn_freq() (in module pwtools.pwscf) read_matdyn_modes() (in module pwtools.pwscf) read_pdb (in module pwtools.io) read_pickle() (in module pwtools.io) read_pw_md (in module pwtools.io) read_pw_scf (in module pwtools.io) read_pw_vcmd (in module pwtools.io) read_results() (pwtools.calculators.Lammps method) (pwtools.calculators.Pwscf method) ReadFactory (class in pwtools.io) readtxt() (in module pwtools.arrayio) real (in module pwtools.atomic_data), [1] recip_cell() (in module pwtools.crys) RepeatedKFold (class in pwtools.rbf.hyperopt) rmax_smith() (in module pwtools.crys) rms() (in module pwtools.num) rms3d() (in module pwtools.num) rmsd() (in module pwtools.crys) round_up_next_multiple() (in module pwtools.num) rpdf() (in module pwtools.crys) Ry (in module pwtools.constants) (in module pwtools.eos) (in module pwtools.parse) Ry_to_eV (in module pwtools.constants) Ry_to_Ha (in module pwtools.constants) Ry_to_Hz (in module pwtools.constants) Ry_to_J (in module pwtools.constants) (in module pwtools.thermo) Ry_to_rcm (in module pwtools.constants) Rydberg (in module pwtools.constants)

S

savefig() (pwtools.mpl.Plot method) scale() (in module pwtools.signal) scell() (in module pwtools.crys) scell3d() (in module pwtools.crys) scell_mask() (in module pwtools.crys) seq2str() (in module pwtools.common) set_all() (pwtools.base.FlexibleGetters method) (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.crys.UnitsHandler method) (pwtools.eos.ElkEOSFit method) (pwtools.eos.ExternEOS method) (pwtools.parse.CifFile method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.Cp2kSCFOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PDBFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) (pwtools.parse.StructureFileParser method) (pwtools.parse.TrajectoryFileParser method) set_attr_lst() (pwtools.base.FlexibleGetters method) (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.crys.UnitsHandler method) (pwtools.eos.ElkEOSFit method) (pwtools.eos.ExternEOS method) (pwtools.parse.CifFile method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.Cp2kSCFOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PDBFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) (pwtools.parse.StructureFileParser method) (pwtools.parse.TrajectoryFileParser method)

set_bv_method() (pwtools.eos.ElkEOSFit method) (pwtools.eos.ExternEOS method) set_fitfunc() (pwtools.thermo.Gibbs method) set_table() (pwtools.sql.SQLiteDB method) shape (in module pwtools.atomic_data), [1] size (in module pwtools.atomic_data), [1] sliceput() (in module pwtools.num) slicetake() (in module pwtools.num) smooth() (in module pwtools.crys) (in module pwtools.signal) smooth_color() (in module pwtools.mpl) smooth_color_func() (in module pwtools.mpl) solve (in module pwtools._flib) SpecialPointsPath (class in pwtools.kpath) spglib2struct() (in module pwtools.symmetry) spglib_get_primitive() (in module pwtools.symmetry) spglib_get_spacegroup() (in module pwtools.symmetry) spl (pwtools.eos.EosFit attribute) splev() (pwtools.num.Spline method) Spline (class in pwtools.num) sql_column() (in module pwtools.sql) sql_column_old() (in module pwtools.sql) sql_matrix() (in module pwtools.sql) SQLEntry (class in pwtools.sql) SQLiteDB (class in pwtools.sql) squared_dists() (in module pwtools.rbf.core) str2seq() (in module pwtools.common) str2tup() (in module pwtools.common) str_arr() (in module pwtools.common) stress_pwtools2ase() (in module pwtools.calculators) strides (in module pwtools.atomic_data), [1] struct2atoms() (in module pwtools.crys) struct2spglib() (in module pwtools.symmetry) struct2traj() (in module pwtools.crys) struct_str() (in module pwtools.lammps) Structure (class in pwtools.crys) StructureFileParser (class in pwtools.parse) sum() (in module pwtools.num) svib() (pwtools.thermo.HarmonicThermo method) symbols (in module pwtools.atomic_data) system() (in module pwtools.common)

T

T (in module pwtools.atomic_data), [1] t() (pwtools.timer.TagTimer method) TagTimer (class in pwtools.timer) template_replace() (in module pwtools.common) tensor2voigt() (in module pwtools.crys) tensor2voigt3d() (in module pwtools.crys) th (in module pwtools.constants) thart (in module pwtools.constants) (in module pwtools.parse) timeaxis (pwtools.crys.FakeASEAtoms attribute) (pwtools.crys.Structure attribute) (pwtools.crys.Trajectory attribute) (pwtools.parse.Cp2kDcdMDOutputFile attribute) (pwtools.parse.Cp2kMDOutputFile attribute) (pwtools.parse.Cp2kRelaxOutputFile attribute) (pwtools.parse.CpmdMDOutputFile attribute) (pwtools.parse.LammpsDcdMDOutputFile attribute) (pwtools.parse.LammpsTextMDOutputFile attribute) (pwtools.parse.PwMDOutputFile attribute) (pwtools.parse.PwVCMDOutputFile attribute) (pwtools.parse.TrajectoryFileParser attribute) tobool() (in module pwtools.common) toslice() (in module pwtools.common) traj_from_txt() (in module pwtools.parse) Trajectory (class in pwtools.crys) TrajectoryFileParser (class in pwtools.parse) try_set_attr() (pwtools.base.FlexibleGetters method) (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.crys.UnitsHandler method) (pwtools.eos.ElkEOSFit method) (pwtools.eos.ExternEOS method) (pwtools.parse.CifFile method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.Cp2kSCFOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PDBFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) (pwtools.parse.StructureFileParser method) (pwtools.parse.TrajectoryFileParser method)

try_set_attr_lst() (pwtools.base.FlexibleGetters method) (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.crys.UnitsHandler method) (pwtools.eos.ElkEOSFit method) (pwtools.eos.ExternEOS method) (pwtools.parse.CifFile method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.Cp2kSCFOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PDBFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) (pwtools.parse.StructureFileParser method) (pwtools.parse.TrajectoryFileParser method) tryd (in module pwtools.constants) tup2str() (in module pwtools.common) TXT_MAXDIM (in module pwtools.arrayio)

U

unique2d() (in module pwtools.comb) UnitsHandler (class in pwtools.crys) update() (pwtools.mpl.Data2D method) (pwtools.mpl.Data3D method) update_units() (pwtools.crys.FakeASEAtoms method) (pwtools.crys.Structure method) (pwtools.crys.Trajectory method) (pwtools.crys.UnitsHandler method) (pwtools.parse.CifFile method) (pwtools.parse.Cp2kDcdMDOutputFile method) (pwtools.parse.Cp2kMDOutputFile method) (pwtools.parse.Cp2kRelaxOutputFile method) (pwtools.parse.Cp2kSCFOutputFile method) (pwtools.parse.CpmdMDOutputFile method) (pwtools.parse.CpmdSCFOutputFile method) (pwtools.parse.LammpsDcdMDOutputFile method) (pwtools.parse.LammpsTextMDOutputFile method) (pwtools.parse.PDBFile method) (pwtools.parse.PwMDOutputFile method) (pwtools.parse.PwSCFOutputFile method) (pwtools.parse.PwVCMDOutputFile method) (pwtools.parse.StructureFileParser method) (pwtools.parse.TrajectoryFileParser method)

use_jax (in module pwtools.config)

V

vacf (in module pwtools._flib) vacf_pdos() (in module pwtools.pydos) vander() (in module pwtools.num) vect_loops (in module pwtools._flib) velocity_traj() (in module pwtools.crys) VERBOSE (in module pwtools.verbose) verbose() (in module pwtools.verbose) vibrational_entropy() (pwtools.thermo.HarmonicThermo method) vibrational_free_energy() (pwtools.thermo.HarmonicThermo method) vibrational_internal_energy() (pwtools.thermo.HarmonicThermo method) view_avogadro (in module pwtools.visualize) view_jmol (in module pwtools.visualize)

view_vmd_axsf (in module pwtools.visualize) view_vmd_xyz (in module pwtools.visualize) view_xcrysden (in module pwtools.visualize) ViewFactory (class in pwtools.visualize) Vinet (class in pwtools.eos) vlinspace() (in module pwtools.num) vmd_measure_gofr() (in module pwtools.crys) voigt2tensor() (in module pwtools.crys) voigt2tensor3d() (in module pwtools.crys) volume_cc() (in module pwtools.crys) volume_cc3d() (in module pwtools.crys) volume_cell() (in module pwtools.crys) volume_cell3d() (in module pwtools.crys)

W

welch() (in module pwtools.signal) wien_sgroup_input() (in module pwtools.io) with_traceback() (pwtools.eos.MaxDerivException method) (pwtools.random.RandomStructureFail method) write() (pwtools.batch.FileTemplate method) write_axsf() (in module pwtools.io) write_cif() (in module pwtools.io) write_h5() (in module pwtools.io)

write_input() (pwtools.batch.Calculation method) (pwtools.batch.ParameterStudy method) (pwtools.calculators.Lammps method) (pwtools.calculators.Pwscf method) write_lammps() (in module pwtools.io) write_wien_sgroup() (in module pwtools.io) write_xyz() (in module pwtools.io) writesql() (pwtools.batch.FileTemplate method) writetxt() (in module pwtools.arrayio)