Index

_

__call__() (pylada.dftcrystal.functional.Functional method) (pylada.vasp.functional.Vasp method) (pylada.vasp.relax.Epitaxial method) (pylada.vasp.relax.Relax method) __contains__() (pylada.jobfolder.extract.AbstractMassExtract method) (pylada.jobfolder.jobfolder.JobFolder method) __contcar__() (pylada.vasp.extract.mixin.IOMixin method) __div__() (pylada.jobfolder.jobfolder.JobFolder method) __getattr__() (pylada.jobfolder.forwarding_dict.ForwardingDict method) (pylada.jobfolder.jobfolder.JobFolder method) __getitem__() (pylada.crystal.cppwrappers.Structure method) (pylada.jobfolder.extract.AbstractMassExtract method) (pylada.jobfolder.forwarding_dict.ForwardingDict method) (pylada.jobfolder.jobfolder.JobFolder method) __init__() (pylada.jobfolder.extract.AbstractMassExtract method) (pylada.jobfolder.forwarding_dict.ForwardingDict method) (pylada.jobfolder.jobfolder.JobFolder method) (pylada.process.call.CallProcess method) (pylada.process.iterator.IteratorProcess method) (pylada.process.jobfolder.JobFolderProcess method) (pylada.process.pool.PoolProcess method) (pylada.process.process.Process method) (pylada.process.program.ProgramProcess method) __iter__() (pylada.jobfolder.extract.AbstractMassExtract method) (pylada.jobfolder.jobfolder.JobFolder method) (pylada.jobfolder.manipulator.JobParams method)

__outcar__() (pylada.vasp.extract.mixin.IOMixin method) __setattr__() (pylada.jobfolder.forwarding_dict.ForwardingDict method) (pylada.jobfolder.jobfolder.JobFolder method) __setitem__() (pylada.crystal.cppwrappers.Structure method) (pylada.jobfolder.forwarding_dict.ForwardingDict method) (pylada.jobfolder.jobfolder.JobFolder method) _cleanup() (pylada.process.call.CallProcess method) (pylada.process.iterator.IteratorProcess method) (pylada.process.jobfolder.JobFolderProcess method) (pylada.process.process.Process method) (pylada.process.program.ProgramProcess method) _find_first_OUTCAR() (pylada.vasp.extract.mixin.OutcarSearchMixin method) _find_last_OUTCAR() (pylada.vasp.extract.mixin.OutcarSearchMixin method) _rsearch_OUTCAR() (pylada.vasp.extract.mixin.OutcarSearchMixin method) _search_OUTCAR() (pylada.vasp.extract.mixin.OutcarSearchMixin method)

A

AbstractMassExtract (class in pylada.jobfolder.extract) accounts (in module pylada) add_atom() (pylada.crystal.cppwrappers.Structure method) (pylada.dftcrystal.crystal.Crystal method) (pylada.dftcrystal.external.External method) (pylada.dftcrystal.molecule.Molecule method) add_atoms() (pylada.dftcrystal.external.External method) add_keyword() (pylada.dftcrystal.basis.BasisSet method) (pylada.dftcrystal.electronic.Electronic method) (pylada.dftcrystal.functional.Functional method) (pylada.dftcrystal.hamiltonian.Dft method) (pylada.dftcrystal.optgeom.OptGeom method) (pylada.vasp.functional.Vasp method) add_specie() (pylada.dftcrystal.basis.BasisSet method) addattr (pylada.jobfolder.manipulator.JobParams attribute), [1] addgrid (pylada.vasp.functional.Vasp attribute) algo (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) all_total_energies (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) alphabet (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute)

AlreadyStarted anderson (pylada.dftcrystal.electronic.Electronic attribute) angular (pylada.dftcrystal.hamiltonian.Dft attribute) append() (pylada.crystal.cppwrappers.Structure method) (pylada.dftcrystal.basis.BasisSet method) (pylada.dftcrystal.basis.Shell method) (pylada.dftcrystal.crystal.Crystal method) (pylada.dftcrystal.external.External method) (pylada.dftcrystal.molecule.Molecule method) Atom (class in pylada.crystal.cppwrappers) atoms (pylada.dftcrystal.crystal.Crystal attribute) (pylada.dftcrystal.external.External attribute) (pylada.dftcrystal.molecule.Molecule attribute) atomspin (pylada.dftcrystal.electronic.Electronic attribute) atomsymm (pylada.dftcrystal.basis.BasisSet attribute) AttributeError avoid() (pylada.jobfolder.extract.AbstractMassExtract method) (pylada.jobfolder.manipulator.JobParams method) (pylada.jobfolder.massextract.MassExtract method)

B

b1() (in module pylada.crystal.A2BX4) b10() (in module pylada.crystal.A2BX4) b10I() (in module pylada.crystal.A2BX4) b11() (in module pylada.crystal.A2BX4) b12() (in module pylada.crystal.A2BX4) b15() (in module pylada.crystal.A2BX4) b16() (in module pylada.crystal.A2BX4) b18() (in module pylada.crystal.A2BX4) b19() (in module pylada.crystal.A2BX4) b1I() (in module pylada.crystal.A2BX4) b2() (in module pylada.crystal.A2BX4) b20() (in module pylada.crystal.A2BX4) b21() (in module pylada.crystal.A2BX4) b2I() (in module pylada.crystal.A2BX4) b33() (in module pylada.crystal.A2BX4) b34() (in module pylada.crystal.A2BX4) b35() (in module pylada.crystal.A2BX4) b36() (in module pylada.crystal.A2BX4) b37() (in module pylada.crystal.A2BX4) b38() (in module pylada.crystal.A2BX4)

b3lyp (pylada.dftcrystal.hamiltonian.Dft attribute) b4() (in module pylada.crystal.A2BX4) b4I() (in module pylada.crystal.A2BX4) b5() (in module pylada.crystal.A2BX4) b5D() (in module pylada.crystal.A2BX4) b5I() (in module pylada.crystal.A2BX4) b6() (in module pylada.crystal.A2BX4) b7() (in module pylada.crystal.A2BX4) b8() (in module pylada.crystal.A2BX4) b9() (in module pylada.crystal.A2BX4) b9I() (in module pylada.crystal.A2BX4) basis (pylada.dftcrystal.functional.Functional attribute), [1] BasisSet (class in pylada.dftcrystal.basis) bcc() (in module pylada.crystal.bravais) betalock (pylada.dftcrystal.electronic.Electronic attribute) bhor (pylada.dftcrystal.optgeom.OptGeom attribute) biposize (pylada.dftcrystal.electronic.Electronic attribute) bohr (pylada.dftcrystal.optgeom.OptGeom attribute) breaksym (pylada.dftcrystal.optgeom.OptGeom attribute) broyden (pylada.dftcrystal.electronic.Electronic attribute)

C

CallProcess (class in pylada.process.call) castep() (in module pylada.crystal.read) (in module pylada.crystal.write) cbm (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) cell (pylada.crystal.cppwrappers.Structure attribute) (pylada.dftcrystal.external.External attribute) cellonly (pylada.dftcrystal.optgeom.OptGeom attribute) charge (pylada.dftcrystal.basis.Shell attribute) charged (pylada.dftcrystal.basis.BasisSet attribute) chemod (pylada.dftcrystal.basis.BasisSet attribute) children (pylada.jobfolder.jobfolder.JobFolder attribute) clear() (pylada.crystal.cppwrappers.Structure method) cmdline (pylada.process.program.ProgramProcess attribute) cmdlmodifier (pylada.process.program.ProgramProcess attribute) cmplxfac (pylada.dftcrystal.electronic.Electronic attribute) compute() (pylada.jobfolder.jobfolder.JobFolder method)

concatenate() (pylada.jobfolder.manipulator.JobParams method) ConfigError CONTCAR (pylada.vasp.extract.mixin.IOMixin attribute) convergence (pylada.vasp.relax.Relax attribute) coordination_shells() (in module pylada.crystal.cppwrappers) copy() (pylada.crystal.cppwrappers.Atom method) (pylada.crystal.cppwrappers.HFTransform method) (pylada.crystal.cppwrappers.Structure method) (pylada.dftcrystal.crystal.Crystal method) (pylada.dftcrystal.external.External method) (pylada.dftcrystal.molecule.Molecule method) (pylada.jobfolder.forwarding_dict.ForwardingDict method) (pylada.vasp.extract.Extract method) correlat (pylada.dftcrystal.hamiltonian.Dft attribute) Crystal (class in pylada.dftcrystal.crystal) crystal_inplace (in module pylada) crystal_output (pylada.dftcrystal.crystal.Crystal attribute) (pylada.dftcrystal.external.External attribute) (pylada.dftcrystal.molecule.Molecule attribute) crystal_program (in module pylada) current_units (pylada.dftcrystal.crystal.Crystal attribute) (pylada.dftcrystal.external.External attribute) (pylada.dftcrystal.molecule.Molecule attribute) cvolopt (pylada.dftcrystal.optgeom.OptGeom attribute), [1]

D

d1() (in module pylada.crystal.A2BX4) d1I() (in module pylada.crystal.A2BX4) d3() (in module pylada.crystal.A2BX4) d3I() (in module pylada.crystal.A2BX4) d9() (in module pylada.crystal.A2BX4) datetime (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) debug_queue (in module pylada) default_comm (in module pylada) default_pbs (in module pylada) density (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute)

details (pylada.vasp.relax.RelaxExtract attribute) Dft (class in pylada.dftcrystal.hamiltonian) dft (pylada.dftcrystal.electronic.Electronic attribute) (pylada.dftcrystal.functional.Functional attribute) dictionary (pylada.jobfolder.forwarding_dict.ForwardingDict attribute) dielectric_constant (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) direction (pylada.vasp.relax.Epitaxial attribute) directory (pylada.vasp.extract.Extract attribute) do_multiple_mpi_programs (in module pylada) dompi (pylada.process.call.CallProcess attribute) (pylada.process.program.ProgramProcess attribute) done (pylada.process.jobfolder.JobFolderProcess attribute) (pylada.process.process.Process attribute)

E

ediff (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) ediff_per_atom (pylada.vasp.functional.Vasp attribute) ediffg (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) ediffg_per_atom (pylada.vasp.functional.Vasp attribute) eigenvalues (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) Electronic (class in pylada.dftcrystal.electronic) electronic_dielectric_constant (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) electropot (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) enabled (pylada.dftcrystal.optgeom.ExclAttrBlock attribute) (pylada.dftcrystal.optgeom.OptGeom attribute) encut (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) encutgw (pylada.vasp.functional.Vasp attribute) energies_sigma0 (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) energy (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) energy_sigma0 (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) environment variable PYLADA_CONFIG_DIR, [1], [2] PYLADA_DATA_DIRECTORY PYLADA_TMPDIR, [1], [2] epiconv (pylada.vasp.relax.Epitaxial attribute) Epitaxial (class in pylada.vasp.relax)

epitaxial() (in module pylada.vasp.relax) errors (pylada.process.jobfolder.JobFolderProcess attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.extract.base.ExtractBase attribute) eval() (pylada.dftcrystal.crystal.Crystal method) (pylada.dftcrystal.external.External method) (pylada.dftcrystal.molecule.Molecule method) exchange (pylada.dftcrystal.hamiltonian.Dft attribute) exchsize (pylada.dftcrystal.electronic.Electronic attribute) ExclAttrBlock (class in pylada.dftcrystal.optgeom) excludegroup (pylada.dftcrystal.optgeom.ExclAttrBlock attribute) excludes (pylada.jobfolder.extract.AbstractMassExtract attribute) (pylada.jobfolder.manipulator.JobParams attribute) (pylada.jobfolder.massextract.MassExtract attribute) extend() (pylada.crystal.cppwrappers.Structure method) (pylada.dftcrystal.crystal.Crystal method) (pylada.dftcrystal.external.External method) (pylada.dftcrystal.molecule.Molecule method) External (class in pylada.dftcrystal.external) extpress (pylada.dftcrystal.optgeom.OptGeom attribute) extprt (pylada.dftcrystal.crystal.Crystal attribute) (pylada.dftcrystal.external.External attribute) (pylada.dftcrystal.molecule.Molecule attribute) Extract (class in pylada.vasp.extract) (pylada.dftcrystal.functional.Functional attribute) (pylada.vasp.functional.Vasp attribute) (pylada.vasp.relax.Epitaxial attribute) (pylada.vasp.relax.Relax attribute) ExtractBase (class in pylada.vasp.extract.base) extractors (pylada.jobfolder.manipulator.JobParams attribute), [1] extraelectron (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) extstress (pylada.dftcrystal.optgeom.OptGeom attribute)

F

Fail fcc() (in module pylada.crystal.bravais) ferdo (pylada.vasp.functional.Vasp attribute) fermi0K (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) fermi_energy (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) ferwe (pylada.vasp.functional.Vasp attribute) fft (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) figure_out_machines (in module pylada) first_trial (pylada.vasp.relax.Relax attribute)

fixcell (pylada.dftcrystal.optgeom.OptGeom attribute) flatten_indices() (pylada.crystal.cppwrappers.HFTransform method) fmixing (pylada.dftcrystal.electronic.Electronic attribute) forces (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) ForwardingDict (class in pylada.jobfolder.forwarding_dict) fulloptg (pylada.dftcrystal.optgeom.OptGeom attribute) Functional (class in pylada.dftcrystal.functional) functional (pylada.jobfolder.jobfolder.JobFolder attribute) (pylada.process.call.CallProcess attribute) (pylada.process.iterator.IteratorProcess attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.extract.base.ExtractBase attribute) functions (pylada.dftcrystal.basis.Shell attribute)

G

gaussian94 (pylada.dftcrystal.basis.BasisSet attribute) ghosts (pylada.dftcrystal.basis.BasisSet attribute)

GrepError guessp (pylada.dftcrystal.electronic.Electronic attribute)

H

halfmetallic (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) HFTransform (class in pylada.crystal.cppwrappers)

HubbardU_NLEP (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) hybrid (pylada.dftcrystal.hamiltonian.Dft attribute)

I

ialgo (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) ibrion (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) icharg (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) ImportError index() (pylada.crystal.cppwrappers.HFTransform method) IndexError indices() (pylada.crystal.cppwrappers.HFTransform method) infinite_loop initial (pylada.dftcrystal.external.External attribute) initial_structure (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) input insert() (pylada.crystal.cppwrappers.Structure method) (pylada.dftcrystal.crystal.Crystal method) (pylada.dftcrystal.external.External method) (pylada.dftcrystal.molecule.Molecule method) interactive interdun (pylada.dftcrystal.optgeom.OptGeom attribute) internal into_cell() (in module pylada.crystal.cppwrappers) into_voronoi() (in module pylada.crystal.cppwrappers) intredun (pylada.dftcrystal.optgeom.OptGeom attribute) IOError IOMixin (class in pylada.vasp.extract.mixin) ionic_charges (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) ionic_dielectric_constant (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) ions_per_specie (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) ipython_qstat() (in module pylada) ipython_verbose_representation (in module pylada) is_angstrom (pylada.dftcrystal.crystal.Crystal attribute) (pylada.dftcrystal.external.External attribute) (pylada.dftcrystal.molecule.Molecule attribute)

is_bohr (pylada.dftcrystal.crystal.Crystal attribute) (pylada.dftcrystal.external.External attribute) (pylada.dftcrystal.molecule.Molecule attribute) is_breaksym (pylada.dftcrystal.crystal.Crystal attribute) (pylada.dftcrystal.external.External attribute) (pylada.dftcrystal.molecule.Molecule attribute) is_dft (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) is_executable (pylada.jobfolder.jobfolder.JobFolder attribute) is_fractional (pylada.dftcrystal.crystal.Crystal attribute) (pylada.dftcrystal.external.External attribute) (pylada.dftcrystal.molecule.Molecule attribute) is_gw (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) is_primitive() (in module pylada.crystal.cppwrappers) is_running (pylada.vasp.extract.Extract attribute) (pylada.vasp.extract.mixin.IOMixin attribute) is_tagged (pylada.jobfolder.jobfolder.JobFolder attribute) is_vasp_4 (in module pylada) isif (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) ismear (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) ispin (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) istart (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) istruc (pylada.vasp.functional.Vasp attribute) isym (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) itatocell (pylada.dftcrystal.optgeom.OptGeom attribute) items() (pylada.dftcrystal.basis.BasisSet method) (pylada.jobfolder.extract.AbstractMassExtract method) (pylada.jobfolder.jobfolder.JobFolder method) (pylada.jobfolder.manipulator.JobParams method) (pylada.jobfolder.massextract.MassExtract method) iter() (pylada.dftcrystal.functional.Functional method) (pylada.vasp.functional.Vasp method) (pylada.vasp.relax.Epitaxial method) (pylada.vasp.relax.Relax method) iter_epitaxial() (in module pylada.vasp.relax) iter_relax() (in module pylada.vasp.relax) IteratorProcess (class in pylada.process.iterator) iterfiles() (pylada.jobfolder.extract.AbstractMassExtract method) (pylada.jobfolder.manipulator.JobParams method) (pylada.jobfolder.massextract.MassExtract method) (pylada.vasp.extract.Extract method) (pylada.vasp.extract.base.ExtractBase method) iteritems() (pylada.dftcrystal.basis.BasisSet method) (pylada.jobfolder.extract.AbstractMassExtract method) (pylada.jobfolder.jobfolder.JobFolder method) (pylada.jobfolder.manipulator.JobParams method) (pylada.jobfolder.massextract.MassExtract method) iterkeys() (pylada.dftcrystal.basis.BasisSet method) (pylada.jobfolder.extract.AbstractMassExtract method) (pylada.jobfolder.jobfolder.JobFolder method) (pylada.jobfolder.manipulator.JobParams method) (pylada.jobfolder.massextract.MassExtract method) itervalues() (pylada.dftcrystal.basis.BasisSet method) (pylada.jobfolder.extract.AbstractMassExtract method) (pylada.jobfolder.jobfolder.JobFolder method) (pylada.jobfolder.manipulator.JobParams method) (pylada.jobfolder.massextract.MassExtract method)

J

JobFolder (class in pylada.jobfolder.jobfolder) jobfolder (pylada.jobfolder.manipulator.JobParams attribute) (pylada.jobfolder.massextract.MassExtract attribute) (pylada.process.jobfolder.JobFolderProcess attribute) JobFolderProcess (class in pylada.process.jobfolder) JobParams (class in pylada.jobfolder.manipulator)

jobparams_naked_end (in module pylada) jobparams_only_existing (in module pylada) jobparams_readonly (in module pylada)

K

keepalive (pylada.process.jobfolder.JobFolderProcess attribute) keepsteps (pylada.vasp.relax.Relax attribute) keepsymm (pylada.dftcrystal.optgeom.OptGeom attribute) KeyError keys() (pylada.dftcrystal.basis.BasisSet method) (pylada.jobfolder.extract.AbstractMassExtract method) (pylada.jobfolder.forwarding_dict.ForwardingDict method) (pylada.jobfolder.jobfolder.JobFolder method) (pylada.jobfolder.manipulator.JobParams method) (pylada.jobfolder.massextract.MassExtract method)

keyword (pylada.dftcrystal.optgeom.OptGeom attribute) kill() (pylada.process.jobfolder.JobFolderProcess method) (pylada.process.process.Process method) kpoint_blocking() (pylada.dftcrystal.functional.Functional method) kpoints (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute)

L

lasph (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) lcharg (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) lcompat (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) lcorr (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) ldau (pylada.vasp.functional.Vasp attribute) LDAUType (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) ldiag (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) ldipol (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) lelf (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) levshift (pylada.dftcrystal.electronic.Electronic attribute) lgga_compat (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) lgrid (pylada.dftcrystal.hamiltonian.Dft attribute) lmaxmix (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute)

lnoncollinear (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) load() (in module pylada.jobfolder) loptics (pylada.vasp.functional.Vasp attribute) lorbit (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) lpead (pylada.vasp.functional.Vasp attribute) lreal (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) lreal_compat (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) lrpa (pylada.vasp.functional.Vasp attribute) lsecvar (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) lsorbit (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) lvtot (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) lwave (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute)

M

magmom (pylada.vasp.functional.Vasp attribute) magnetization (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) map_sites() (in module pylada.crystal.cppwrappers) MassExtract (class in pylada.jobfolder.massextract) (class in pylada.vasp.extract) Math maxcalls (pylada.vasp.relax.Relax attribute) maxcycle (pylada.dftcrystal.electronic.Electronic attribute) (pylada.dftcrystal.optgeom.OptGeom attribute) maxtrials (pylada.process.process.Process attribute) metagga (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute)

minrelsteps (pylada.vasp.relax.Relax attribute) modify_global_comm() (in module pylada) Molecule (class in pylada.dftcrystal.molecule) moment (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) mpirun_exe (in module pylada) mpp (pylada.dftcrystal.electronic.Electronic attribute) mpp_compatible_procs() (pylada.dftcrystal.functional.Functional method) multiplicity (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute)

N

naked_end (pylada.jobfolder.forwarding_dict.ForwardingDict attribute) (pylada.jobfolder.manipulator.JobParams attribute) name (pylada.jobfolder.jobfolder.JobFolder attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.extract.base.ExtractBase attribute) nbands (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) nbelectrons() (pylada.dftcrystal.functional.Functional method) nberrors (pylada.process.process.Process attribute) nbfolders (pylada.jobfolder.jobfolder.JobFolder attribute) nbjobsleft (pylada.process.jobfolder.JobFolderProcess attribute) nbpools (pylada.process.jobfolder.JobFolderProcess attribute) nbprocs (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) nbrunning_processes (pylada.process.jobfolder.JobFolderProcess attribute) (pylada.process.process.Process attribute) neighbors() (in module pylada.crystal.cppwrappers) nelect (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) nelm (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) nelmdl (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) nelmin (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) ngx (pylada.vasp.functional.Vasp attribute) ngy (pylada.vasp.functional.Vasp attribute) ngz (pylada.vasp.functional.Vasp attribute)

nobipcou (pylada.dftcrystal.electronic.Electronic attribute) nobipexc (pylada.dftcrystal.electronic.Electronic attribute) nobipola (pylada.dftcrystal.electronic.Electronic attribute) nofail (pylada.vasp.relax.Relax attribute) nofmwf (pylada.dftcrystal.electronic.Electronic attribute) nomega (pylada.vasp.functional.Vasp attribute) nomondir (pylada.dftcrystal.electronic.Electronic attribute) nonlocal (pylada.dftcrystal.hamiltonian.Dft attribute) nonscf (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) noprint (pylada.dftcrystal.basis.BasisSet attribute) nosymada (pylada.dftcrystal.electronic.Electronic attribute) nosymmops (pylada.dftcrystal.optgeom.OptGeom attribute) NotImplementedError NotStarted noxyz (pylada.dftcrystal.optgeom.OptGeom attribute) npar (pylada.vasp.functional.Vasp attribute) nsw (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) nupdown (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute)

O

occupations (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) onelog (pylada.dftcrystal.optgeom.OptGeom attribute) onfail (pylada.process.program.ProgramProcess attribute) onfinish (pylada.process.program.ProgramProcess attribute) only_existing (pylada.jobfolder.forwarding_dict.ForwardingDict attribute) (pylada.jobfolder.manipulator.JobParams attribute) onoff (pylada.jobfolder.manipulator.JobParams attribute), [1] OptGeom (class in pylada.dftcrystal.optgeom)

optgeom (pylada.dftcrystal.functional.Functional attribute), [1] out_of_range OUTCAR (pylada.vasp.extract.mixin.IOMixin attribute) OutcarSearchMixin (class in pylada.vasp.extract.mixin) outdir (pylada.process.call.CallProcess attribute) (pylada.process.iterator.IteratorProcess attribute) (pylada.process.jobfolder.JobFolderProcess attribute) (pylada.process.program.ProgramProcess attribute) output_map() (pylada.dftcrystal.optgeom.ExclAttrBlock method)

P

paramprt (pylada.dftcrystal.basis.BasisSet attribute) params (pylada.dftcrystal.crystal.Crystal attribute), [1] (pylada.jobfolder.jobfolder.JobFolder attribute) (pylada.process.call.CallProcess attribute) (pylada.process.iterator.IteratorProcess attribute) (pylada.process.jobfolder.JobFolderProcess attribute) parent (pylada.jobfolder.forwarding_dict.ForwardingDict attribute) (pylada.jobfolder.jobfolder.JobFolder attribute) partial_charges (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) pbe0 (pylada.dftcrystal.hamiltonian.Dft attribute) pbs_string (in module pylada) periodic_dnc() (in module pylada.crystal.cppwrappers) placement() (in module pylada) poleordr (pylada.dftcrystal.electronic.Electronic attribute) poll() (pylada.process.call.CallProcess method) (pylada.process.iterator.IteratorProcess method) (pylada.process.jobfolder.JobFolderProcess method) (pylada.process.process.Process method) (pylada.process.program.ProgramProcess method) PoolProcess (class in pylada.process.pool) pop() (pylada.crystal.cppwrappers.Structure method) (pylada.dftcrystal.crystal.Crystal method) (pylada.dftcrystal.external.External method) (pylada.dftcrystal.molecule.Molecule method) pos (pylada.crystal.cppwrappers.Atom attribute) poscar() (in module pylada.crystal.read) (in module pylada.crystal.write) postscf (pylada.dftcrystal.electronic.Electronic attribute) potim (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) ppan (pylada.dftcrystal.electronic.Electronic attribute) prec (pylada.vasp.functional.Vasp attribute) precfock (pylada.vasp.functional.Vasp attribute) precision (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) pressure (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) pressures (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) primitive() (in module pylada.crystal.cppwrappers) print_input() (pylada.dftcrystal.crystal.Crystal method) (pylada.dftcrystal.external.External method) (pylada.dftcrystal.molecule.Molecule method) printforces (pylada.dftcrystal.optgeom.OptGeom attribute) printhess (pylada.dftcrystal.optgeom.OptGeom attribute) printopt (pylada.dftcrystal.optgeom.OptGeom attribute) Process (class in pylada.process.process) process (pylada.process.iterator.IteratorProcess attribute) (pylada.process.jobfolder.JobFolderProcess attribute) (pylada.process.process.Process attribute) processalloc (pylada.process.pool.PoolProcess attribute) ProcessError program (pylada.dftcrystal.functional.Functional attribute) (pylada.process.program.ProgramProcess attribute) (pylada.vasp.functional.Vasp attribute)

ProgramProcess (class in pylada.process.program) properties_program (in module pylada) pseudopotential (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) pulay_pressure (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) pylada.crystal (module) pylada.crystal.A2BX4 (module) pylada.crystal.ABX (module) pylada.crystal.binary (module) pylada.crystal.bravais (module) pylada.crystal.iterator (module) pylada.dftcrystal (module) pylada.dftcrystal.crystal (module) pylada.dftcrystal.external (module) pylada.dftcrystal.functional (module) pylada.dftcrystal.molecule (module) pylada.jobfolder (module) pylada.jobfolder.extract (module) pylada.jobfolder.forwarding_dict (module) pylada.jobfolder.jobfolder (module) pylada.jobfolder.manipulator (module) pylada.jobfolder.massextract (module) pylada.process (module) pylada.process.call (module) pylada.process.process (module) pylada.process.program (module) pylada.vasp.extract (module) pylada.vasp.extract.base (module) pylada.vasp.extract.mixin (module) pylada.vasp.functional (module) pylada.vasp.relax (module) PYLADA_CONFIG_DIR, [1] PYLADA_TMPDIR, [1]

Q

qp_eigenvalues (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) qsub_array_exe (in module pylada) qsub_exe (in module pylada)

queues (in module pylada) quotient (pylada.crystal.cppwrappers.HFTransform attribute)

R

radial (pylada.dftcrystal.hamiltonian.Dft attribute) raw (pylada.dftcrystal.basis.Shell attribute) read() (in module pylada.dftcrystal) read_gaussian_basisset() (in module pylada.dftcrystal) read_incar() (in module pylada.vasp) read_input() (in module pylada.vasp) (pylada.dftcrystal.optgeom.ExclAttrBlock method) readonly (pylada.jobfolder.forwarding_dict.ForwardingDict attribute) reciprocal_volume (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) recommended_fft (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) registered (in module pylada.dftcrystal)

Relax (class in pylada.vasp.relax) relax() (in module pylada.vasp.relax) relaxation (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) RelaxExtract (class in pylada.vasp.relax) remove() (pylada.dftcrystal.crystal.Crystal method) (pylada.dftcrystal.external.External method) (pylada.dftcrystal.molecule.Molecule method) restart (pylada.dftcrystal.functional.Functional attribute) (pylada.vasp.functional.Vasp attribute) reverse() (pylada.dftcrystal.crystal.Crystal method) (pylada.dftcrystal.external.External method) (pylada.dftcrystal.molecule.Molecule method) rock_salt() (in module pylada.crystal.binary) root (pylada.jobfolder.forwarding_dict.ForwardingDict attribute) (pylada.jobfolder.jobfolder.JobFolder attribute) rootpath (pylada.jobfolder.extract.AbstractMassExtract attribute) (pylada.jobfolder.manipulator.JobParams attribute) (pylada.jobfolder.massextract.MassExtract attribute)

S

s1() (in module pylada.crystal.A2BX4) (in module pylada.crystal.ABX) s10() (in module pylada.crystal.ABX) s11() (in module pylada.crystal.ABX) s12() (in module pylada.crystal.ABX) s13() (in module pylada.crystal.ABX) s14() (in module pylada.crystal.ABX) s15() (in module pylada.crystal.ABX) s16() (in module pylada.crystal.ABX) s17() (in module pylada.crystal.ABX) s18() (in module pylada.crystal.ABX) s19() (in module pylada.crystal.ABX) s1I() (in module pylada.crystal.A2BX4) s2() (in module pylada.crystal.A2BX4) (in module pylada.crystal.ABX) s20() (in module pylada.crystal.ABX) s21() (in module pylada.crystal.ABX) s22() (in module pylada.crystal.ABX) s23() (in module pylada.crystal.ABX) s24() (in module pylada.crystal.ABX) s25() (in module pylada.crystal.ABX) s26() (in module pylada.crystal.ABX) s27() (in module pylada.crystal.ABX) s28() (in module pylada.crystal.ABX) s29() (in module pylada.crystal.ABX) s2I() (in module pylada.crystal.A2BX4) s3() (in module pylada.crystal.A2BX4) (in module pylada.crystal.ABX) s30() (in module pylada.crystal.ABX) s31() (in module pylada.crystal.ABX) s32() (in module pylada.crystal.ABX) s33() (in module pylada.crystal.ABX) s34() (in module pylada.crystal.ABX) s35() (in module pylada.crystal.ABX) s36() (in module pylada.crystal.ABX) s37() (in module pylada.crystal.ABX) s38() (in module pylada.crystal.ABX) s39() (in module pylada.crystal.ABX) s3I() (in module pylada.crystal.A2BX4) s4() (in module pylada.crystal.ABX) s40() (in module pylada.crystal.ABX) s41() (in module pylada.crystal.ABX) s5() (in module pylada.crystal.ABX) s6() (in module pylada.crystal.ABX) s7() (in module pylada.crystal.ABX) s8() (in module pylada.crystal.ABX)

s9() (in module pylada.crystal.ABX) save() (in module pylada.jobfolder) savewf (pylada.dftcrystal.electronic.Electronic attribute) scale (pylada.crystal.cppwrappers.Structure attribute) scf (pylada.dftcrystal.functional.Functional attribute) scfdir (pylada.dftcrystal.electronic.Electronic attribute) self_energies (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) setprint (pylada.dftcrystal.electronic.Electronic attribute) shallow_copy() (pylada.jobfolder.extract.AbstractMassExtract method) (pylada.jobfolder.manipulator.JobParams method) (pylada.jobfolder.massextract.MassExtract method) Shell (class in pylada.dftcrystal.basis) shift (pylada.dftcrystal.crystal.Crystal attribute) shrink (pylada.dftcrystal.electronic.Electronic attribute) sigma (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) singular_matrix smear (pylada.dftcrystal.electronic.Electronic attribute) smearings (pylada.vasp.functional.Vasp attribute) soggaxc (pylada.dftcrystal.hamiltonian.Dft attribute) sort() (pylada.dftcrystal.crystal.Crystal method) (pylada.dftcrystal.external.External method) (pylada.dftcrystal.molecule.Molecule method) space_group() (in module pylada.crystal.cppwrappers) species (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute) specieset() (in module pylada.crystal) spin (pylada.dftcrystal.hamiltonian.Dft attribute) spinlock (pylada.dftcrystal.electronic.Electronic attribute) splitconfigs() (in module pylada.crystal.cppwrappers) start() (pylada.process.call.CallProcess method) (pylada.process.iterator.IteratorProcess method) (pylada.process.jobfolder.JobFolderProcess method) (pylada.process.pool.PoolProcess method) (pylada.process.process.Process method) (pylada.process.program.ProgramProcess method) started (pylada.process.process.Process attribute) stderr (pylada.process.call.CallProcess attribute) (pylada.process.program.ProgramProcess attribute) stdin (pylada.process.program.ProgramProcess attribute) stdout (pylada.process.call.CallProcess attribute) (pylada.process.program.ProgramProcess attribute) stoichiometry (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) stress (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) stresses (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) Structure (class in pylada.crystal.cppwrappers) structure (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) subfolders (pylada.jobfolder.jobfolder.JobFolder attribute) subfolders() (pylada.jobfolder.jobfolder.JobFolder method) success (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) supercell() (in module pylada.crystal.cppwrappers) symadapt (pylada.dftcrystal.electronic.Electronic attribute) symmetry_operators (pylada.dftcrystal.crystal.Crystal attribute) (pylada.dftcrystal.external.External attribute) (pylada.dftcrystal.molecule.Molecule attribute) symmgroup (pylada.dftcrystal.crystal.Crystal attribute) (pylada.dftcrystal.molecule.Molecule attribute) symmops (pylada.dftcrystal.basis.BasisSet attribute) system (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.functional.Vasp attribute)

T

tag() (pylada.jobfolder.jobfolder.JobFolder method) terminate() (pylada.process.jobfolder.JobFolderProcess method) (pylada.process.process.Process method) test (pylada.dftcrystal.electronic.Electronic attribute) test_basis() (pylada.dftcrystal.functional.Functional method) test_hamiltonian() (pylada.dftcrystal.functional.Functional method) testpdim (pylada.dftcrystal.electronic.Electronic attribute) title (pylada.dftcrystal.functional.Functional attribute) to_dict() (pylada.crystal.cppwrappers.Atom method) (pylada.crystal.cppwrappers.Structure method) toldee (pylada.dftcrystal.electronic.Electronic attribute) (pylada.dftcrystal.optgeom.OptGeom attribute) toldeg (pylada.dftcrystal.optgeom.OptGeom attribute) toldep (pylada.dftcrystal.electronic.Electronic attribute) toldex (pylada.dftcrystal.optgeom.OptGeom attribute)

tolinteg (pylada.dftcrystal.electronic.Electronic attribute) tolldens (pylada.dftcrystal.hamiltonian.Dft attribute) tollgrid (pylada.dftcrystal.hamiltonian.Dft attribute) tolpseud (pylada.dftcrystal.electronic.Electronic attribute) total_energies (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) total_energy (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) transform (pylada.crystal.cppwrappers.HFTransform attribute) transform() (in module pylada.crystal.cppwrappers) (pylada.crystal.cppwrappers.Structure method) type (pylada.crystal.cppwrappers.Atom attribute) (pylada.dftcrystal.basis.Shell attribute) type_as_int (pylada.dftcrystal.basis.Shell attribute) TypeError

U

uncache() (pylada.jobfolder.extract.AbstractMassExtract method) (pylada.jobfolder.manipulator.JobParams method) (pylada.jobfolder.massextract.MassExtract method) (pylada.vasp.extract.Extract method) unix_re (in module pylada) untag() (pylada.jobfolder.jobfolder.JobFolder method)

untagged_folders (pylada.jobfolder.jobfolder.JobFolder attribute) update() (pylada.dftcrystal.basis.BasisSet method) (pylada.jobfolder.jobfolder.JobFolder method) (pylada.process.jobfolder.JobFolderProcess method) (pylada.process.pool.PoolProcess method)

V

valence (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) ValueError values() (pylada.dftcrystal.basis.BasisSet method) (pylada.jobfolder.extract.AbstractMassExtract method) (pylada.jobfolder.jobfolder.JobFolder method) (pylada.jobfolder.manipulator.JobParams method) (pylada.jobfolder.massextract.MassExtract method) Vasp (class in pylada.vasp.functional) vasp_has_nlep (in module pylada) vasp_ordered() (in module pylada.crystal)

vasp_program (in module pylada) vbm (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) verbose (pylada.dftcrystal.optgeom.OptGeom attribute) verbose_representation (in module pylada) view (pylada.jobfolder.extract.AbstractMassExtract attribute) (pylada.jobfolder.manipulator.JobParams attribute) volume (pylada.crystal.cppwrappers.Structure attribute) (pylada.vasp.extract.Extract attribute) (pylada.vasp.extract.base.ExtractBase attribute)

W

wait() (pylada.process.call.CallProcess method) (pylada.process.iterator.IteratorProcess method) (pylada.process.jobfolder.JobFolderProcess method) (pylada.process.process.Process method) (pylada.process.program.ProgramProcess method) warnings (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute)

which() (in module pylada.process) wurtzite() (in module pylada.crystal.binary)

X

xc_g0 (pylada.vasp.extract.base.ExtractBase attribute) (pylada.vasp.extract.Extract attribute) xlgrid (pylada.dftcrystal.hamiltonian.Dft attribute)

xxlgrid (pylada.dftcrystal.hamiltonian.Dft attribute)

Z

zero_centered() (in module pylada.crystal.cppwrappers)

zinc_blende() (in module pylada.crystal.binary)