jarvis.io.qe.inputs

Modules for generating input files for QE.

Classes

QEinfile	Gnererate quantum espresso input files.
GenericInputs	Obtain set of minimal QE input parameters.

Module Contents

class jarvis.io.qe.inputs.QEinfile(atoms=None, kpoints=None, psp_dir=None, input_params={}, url=None, sanitize=True, sanitize_tol=0.0002, psp_temp_name=None)

Bases: object

Gnererate quantum espresso input files.

jarvis.core.Atoms and Kpoints are required as inputs. For other input parameters, see https://www.quantum-espresso.org/Doc/INPUT_PW.html .

species = []

psp_dir = None

input_params

atoms = None

kpoints = None

sanitize = True

sanitize_tol = 0.0002

dictionary_to_string(tags={})

Convert a dictionary to string with ‘=’ sign.

kpoints_to_string()

Convert a jarvis.core.Kpoints3D to string.

get_psp(element)

Obtain psuedopotential for an element.

atomic_species_string()

Obtain string for QE atomic species.

check_frac(n)

Check fractional coordinates or lattice parameters.

atomic_pos()

Obtain string for QE atomic positions.

atomic_cell_params()

Obtain string for QE atomic lattice parameters.

to_string()

Convert inputs to a string to write in file.

write_file(filename='qe.in')

Write input file.

class jarvis.io.qe.inputs.GenericInputs

Bases: object

Obtain set of minimal QE input parameters.

sample_qe_inputs

geometry_optimization()

Obtain QE inputs for geometry optimization.