jarvis.io.boltztrap package

Submodules

jarvis.io.boltztrap.inputs module

Class for writing inputs for BoltzTrap calculations.

class jarvis.io.boltztrap.inputs.WriteInputs(vasprun_path='', dos_type='HISTO', tmax=1300, tgrid=50, doping=[], run_type='BOLTZ', symprec=0.01, energy_grid=0.005, lpfac=10, energy_span_around_fermi=1.5, energy=None, struct=None, intrans=None)

Bases: object

Write input files for BoltzTrap.

write_energy(filename='boltztrap.energyso', trim=0.1)

Write energy information from DFT.

write_intrans(filename='boltztrap.intrans')

Write BoltzTrap input intrans file.

write_struct(filename='boltztrap.struct')

Write BoltzTrap based struct file.

jarvis.io.boltztrap.outputs module

Class for analyzing BoltzTrap outputs.

class jarvis.io.boltztrap.outputs.BoltzTrapOutput(path='', outtrans_data=[], intrans_data=[], condtens_fixdoping=[], halltens_fixdoping=[])

Bases: object

Analyze BoltzTrap output.

dopinglevel_for_excessN(excessN)

Return doping level for excees concentration.

classmethod from_dict(d={})

Load from a dictionary.

read_condtens_fixdoping(filename='')

Read condtens_fixdoping file.

read_halltens_fixdoping(filename='')

Read halltens file.

read_intrans(filename='')

Read intrans file.

read_outputtrans(filename='')

Read outtrans file.

to_dict()

Return output as a dictionary.

Module contents

Modules for preparing BoltzTrap input and analyzing outputs.