Index

_

__dir__() (mybigdft.iofiles.logfiles.Logfile method) __enter__() (mybigdft.job.Job method) __eq__() (mybigdft.iofiles.posinp.Atom method) (mybigdft.iofiles.posinp.Posinp method)

__exit__() (mybigdft.job.Job method) __setitem__() (mybigdft.iofiles.inputparams.InputParams method) __str__() (mybigdft.iofiles.posinp.Atom method) (mybigdft.iofiles.posinp.Posinp method)

A

AbstractWorkflow (class in mybigdft.workflows.workflow) amplitude() (mybigdft.workflows.phonons.Displacement property) (mybigdft.workflows.poltensor.ElectricField property)

Atom (class in mybigdft.iofiles.posinp) atom_types() (mybigdft.jobschnet.Logfileschnet property) atoms() (mybigdft.iofiles.posinp.Posinp property)

B

bigdft_cmd() (mybigdft.job.Job property) bigdft_tool_cmd() (mybigdft.job.Job property)

boundary_conditions() (mybigdft.iofiles.posinp.Posinp property) (mybigdft.jobschnet.Logfileschnet property)

C

cell() (mybigdft.iofiles.posinp.Posinp property) (mybigdft.jobschnet.Logfileschnet property) check() (in module mybigdft.iofiles.inputparams) clean() (in module mybigdft.iofiles.inputparams) (mybigdft.job.Job method)

completed() (mybigdft.workflows.workflow.Workflow property) count() (mybigdft.workflows.phonons.Displacement method) (mybigdft.workflows.poltensor.ElectricField method)

D

data_dir() (mybigdft.job.Job property) depolarization_ratios() (mybigdft.workflows.ramanspectrum.RamanSpectrum property) dipole() (mybigdft.jobschnet.Logfileschnet property) Displacement (class in mybigdft.workflows.phonons)

displacements() (mybigdft.workflows.phonons.Phonons property) Dissociation (class in mybigdft.workflows.dissociation) distance() (mybigdft.iofiles.posinp.Posinp method) dyn_mat() (mybigdft.ml_workflows.Phononschnet property) (mybigdft.workflows.phonons.Phonons property)

E

e_cut() (mybigdft.workflows.vibpoltensor.VibPolTensor property) ef_amplitudes() (mybigdft.workflows.poltensor.PolTensor property) efields() (mybigdft.workflows.poltensor.PolTensor property) ElectricField (class in mybigdft.workflows.poltensor) energies() (mybigdft.ml_workflows.Phononschnet property) (mybigdft.workflows.dissociation.Dissociation property) (mybigdft.workflows.infraredspectrum.InfraredSpectrum property) (mybigdft.workflows.phonons.Phonons property) (mybigdft.workflows.ramanspectrum.RamanSpectrum property)

energy() (mybigdft.jobschnet.Logfileschnet property)

F

final_posinp() (mybigdft.ml_workflows.Geoptschnet property) (mybigdft.workflows.geopt.Geopt property) forcemax() (mybigdft.ml_workflows.Geoptschnet property) forces() (mybigdft.jobschnet.Logfileschnet property) from_dict() (mybigdft.iofiles.posinp.Atom class method) (mybigdft.iofiles.posinp.Posinp class method)

from_file() (mybigdft.iofiles.inputparams.InputParams class method) (mybigdft.iofiles.logfiles.Logfile class method) (mybigdft.iofiles.posinp.Posinp class method) from_stream() (mybigdft.iofiles.logfiles.Logfile class method) from_string() (mybigdft.iofiles.inputparams.InputParams class method) (mybigdft.iofiles.posinp.Posinp class method)

G

Geopt (class in mybigdft.workflows.geopt) GeoptLogfile (class in mybigdft.iofiles.logfiles) Geoptschnet (class in mybigdft.ml_workflows)

ground_state() (mybigdft.ml_workflows.Phononschnet property) (mybigdft.workflows.phonons.Phonons property) (mybigdft.workflows.poltensor.PolTensor property)

H

HgridsConvergence (class in mybigdft.workflows.convergences)

I

i_coord() (mybigdft.workflows.phonons.Displacement property) (mybigdft.workflows.poltensor.ElectricField property) index() (mybigdft.workflows.phonons.Displacement method) (mybigdft.workflows.poltensor.ElectricField method) infrared() (mybigdft.workflows.vibpoltensor.VibPolTensor property) InfraredSpectrum (class in mybigdft.workflows.infraredspectrum) init_dir() (mybigdft.job.Job property) init_state() (mybigdft.ml_workflows.Phononschnet property) input_name() (mybigdft.job.Job property) InputParams (class in mybigdft.iofiles.inputparams) inputparams() (mybigdft.iofiles.logfiles.GeoptLogfile property) (mybigdft.iofiles.logfiles.Logfile property) (mybigdft.job.Job property)

intensities() (mybigdft.workflows.infraredspectrum.InfraredSpectrum property) (mybigdft.workflows.ramanspectrum.RamanSpectrum property) is_completed() (mybigdft.job.Job property) (mybigdft.workflows.dissociation.Dissociation property) (mybigdft.workflows.geopt.Geopt property) (mybigdft.workflows.infraredspectrum.InfraredSpectrum property) (mybigdft.workflows.phonons.Phonons property) (mybigdft.workflows.poltensor.PolTensor property) (mybigdft.workflows.ramanspectrum.RamanSpectrum property) (mybigdft.workflows.vibpoltensor.VibPolTensor property) (mybigdft.workflows.workflow.AbstractWorkflow property) (mybigdft.workflows.workflow.Workflow property)

J

Job (class in mybigdft.job)

Jobschnet (class in mybigdft.jobschnet)

L

log() (mybigdft.iofiles.logfiles.Logfile property) Logfile (class in mybigdft.iofiles.logfiles) logfile() (mybigdft.job.Job property) (mybigdft.jobschnet.Jobschnet property) logfile_name() (mybigdft.job.Job property) logfiles() (mybigdft.workflows.dissociation.Dissociation property) (mybigdft.workflows.geopt.Geopt property) (mybigdft.workflows.infraredspectrum.InfraredSpectrum property) (mybigdft.workflows.phonons.Phonons property) (mybigdft.workflows.poltensor.PolTensor property) (mybigdft.workflows.ramanspectrum.RamanSpectrum property) (mybigdft.workflows.vibpoltensor.VibPolTensor property) (mybigdft.workflows.workflow.AbstractWorkflow property) (mybigdft.workflows.workflow.Workflow property)

Logfileschnet (class in mybigdft.jobschnet) logs() (mybigdft.iofiles.logfiles.MultipleLogfile property)

M

mass() (mybigdft.iofiles.posinp.Atom property) masses() (mybigdft.iofiles.posinp.Posinp property) max_iter() (mybigdft.ml_workflows.Geoptschnet property) mean_polarizability() (mybigdft.workflows.poltensor.PolTensor property) (mybigdft.workflows.vibpoltensor.VibPolTensor property) minimum() (mybigdft.workflows.dissociation.Dissociation property) MultipleLogfile (class in mybigdft.iofiles.logfiles) mybigdft.iofiles.inputparams (module) mybigdft.iofiles.logfiles (module) mybigdft.iofiles.logfiles.ATTRIBUTES (in module mybigdft.iofiles.logfiles)

mybigdft.iofiles.posinp (module) mybigdft.job (module) mybigdft.jobschnet (module) mybigdft.workflows.dissociation (module) mybigdft.workflows.geopt (module) mybigdft.workflows.infraredspectrum (module) mybigdft.workflows.phonons (module) mybigdft.workflows.poltensor (module) mybigdft.workflows.ramanspectrum (module) mybigdft.workflows.vibpoltensor (module) mybigdft.workflows.workflow (module)

N

n_at() (mybigdft.jobschnet.Logfileschnet property) name() (mybigdft.job.Job property) (mybigdft.jobschnet.Jobschnet property)

normal_modes() (mybigdft.ml_workflows.Phononschnet property) (mybigdft.workflows.phonons.Phonons property) number_of_structures() (mybigdft.jobschnet.Jobschnet property)

O

order() (mybigdft.ml_workflows.Phononschnet property) (mybigdft.workflows.phonons.Phonons property) (mybigdft.workflows.poltensor.PolTensor property)

out_name() (mybigdft.ml_workflows.Geoptschnet property) outfile_name() (mybigdft.jobschnet.Jobschnet property)

P

params() (mybigdft.iofiles.inputparams.InputParams property) Phonons (class in mybigdft.workflows.phonons) phonons() (mybigdft.workflows.infraredspectrum.InfraredSpectrum property) (mybigdft.workflows.ramanspectrum.RamanSpectrum property) Phononschnet (class in mybigdft.ml_workflows) pol_tensor() (mybigdft.workflows.poltensor.PolTensor property) PolTensor (class in mybigdft.workflows.poltensor) poltensor_workflows() (mybigdft.workflows.ramanspectrum.RamanSpectrum property) Posinp (class in mybigdft.iofiles.posinp) posinp() (mybigdft.iofiles.inputparams.InputParams property) (mybigdft.iofiles.logfiles.Logfile property) (mybigdft.job.Job property) (mybigdft.jobschnet.Jobschnet property) (mybigdft.jobschnet.Logfileschnet property) (mybigdft.ml_workflows.Geoptschnet property)

posinp_name() (mybigdft.job.Job property) posinps() (mybigdft.iofiles.logfiles.GeoptLogfile property) position() (mybigdft.iofiles.posinp.Atom property) positions() (mybigdft.iofiles.posinp.Posinp property) post_proc() (mybigdft.workflows.dissociation.Dissociation method) (mybigdft.workflows.geopt.Geopt method) (mybigdft.workflows.infraredspectrum.InfraredSpectrum method) (mybigdft.workflows.phonons.Phonons method) (mybigdft.workflows.poltensor.PolTensor method) (mybigdft.workflows.ramanspectrum.RamanSpectrum method) (mybigdft.workflows.vibpoltensor.VibPolTensor method) (mybigdft.workflows.workflow.AbstractWorkflow method) (mybigdft.workflows.workflow.Workflow method) pseudos() (mybigdft.job.Job property)

Q

queue() (mybigdft.workflows.dissociation.Dissociation property) (mybigdft.workflows.geopt.Geopt property) (mybigdft.workflows.infraredspectrum.InfraredSpectrum property) (mybigdft.workflows.phonons.Phonons property) (mybigdft.workflows.poltensor.PolTensor property) (mybigdft.workflows.ramanspectrum.RamanSpectrum property) (mybigdft.workflows.vibpoltensor.VibPolTensor property) (mybigdft.workflows.workflow.AbstractWorkflow property) (mybigdft.workflows.workflow.Workflow property)

R

RamanSpectrum (class in mybigdft.workflows.ramanspectrum) ref_data_dir() (mybigdft.job.Job property) relax() (mybigdft.ml_workflows.Phononschnet property) RmultConvergence (class in mybigdft.workflows.convergences) run() (mybigdft.job.Job method) (mybigdft.jobschnet.Jobschnet method) (mybigdft.ml_workflows.Geoptschnet method) (mybigdft.ml_workflows.Phononschnet method) (mybigdft.workflows.dissociation.Dissociation method) (mybigdft.workflows.geopt.Geopt method) (mybigdft.workflows.infraredspectrum.InfraredSpectrum method) (mybigdft.workflows.phonons.Phonons method) (mybigdft.workflows.poltensor.PolTensor method) (mybigdft.workflows.ramanspectrum.RamanSpectrum method) (mybigdft.workflows.vibpoltensor.VibPolTensor method) (mybigdft.workflows.workflow.AbstractWorkflow method) (mybigdft.workflows.workflow.Workflow method)

run_dir() (mybigdft.job.Job property)

S

skip() (mybigdft.job.Job property) step_size() (mybigdft.ml_workflows.Geoptschnet property)

summary() (mybigdft.workflows.convergences.HgridsConvergence method) (mybigdft.workflows.convergences.RmultConvergence method)

T

to_barycenter() (mybigdft.iofiles.posinp.Posinp method) to_centroid() (mybigdft.iofiles.posinp.Posinp method) translate() (mybigdft.iofiles.posinp.Atom method) (mybigdft.iofiles.posinp.Posinp method)

translate_atom() (mybigdft.iofiles.posinp.Posinp method) translation_amplitudes() (mybigdft.ml_workflows.Phononschnet property) (mybigdft.workflows.phonons.Phonons property) type() (mybigdft.iofiles.posinp.Atom property)

U

units() (mybigdft.iofiles.posinp.Posinp property)

V

vector() (mybigdft.workflows.phonons.Displacement property) (mybigdft.workflows.poltensor.ElectricField property)

VibPolTensor (class in mybigdft.workflows.vibpoltensor)

W

Workflow (class in mybigdft.workflows.workflow) write() (mybigdft.iofiles.inputparams.InputParams method) (mybigdft.iofiles.logfiles.Logfile method) (mybigdft.iofiles.logfiles.MultipleLogfile method) (mybigdft.iofiles.posinp.Posinp method)

write_input_files() (mybigdft.job.Job method) write_to_disk() (mybigdft.ml_workflows.Geoptschnet property)

Z

Z() (mybigdft.workflows.infraredspectrum.InfraredSpectrum property)

Zbvs() (mybigdft.workflows.infraredspectrum.InfraredSpectrum property)