jarvis.io.qe.inputs

Modules for generating input files for QE.

Module Contents

Classes

QEinfile

Gnererate quantum espresso input files.

GenericInputs

Obtain set of minimal QE input parameters.

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

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 .

dictionary_to_string(self, tags={})[source]

Convert a dictionary to string with ‘=’ sign.

kpoints_to_string(self)[source]

Convert a jarvis.core.Kpoints3D to string.

get_psp(self, element)[source]

Obtain psuedopotential for an element.

atomic_species_string(self)[source]

Obtain string for QE atomic species.

check_frac(self, n)[source]

Check fractional coordinates or lattice parameters.

atomic_pos(self)[source]

Obtain string for QE atomic positions.

atomic_cell_params(self)[source]

Obtain string for QE atomic lattice parameters.

to_string(self)[source]

Convert inputs to a string to write in file.

write_file(self, filename='qe.in')[source]

Write input file.

class jarvis.io.qe.inputs.GenericInputs[source]

Bases: object

Obtain set of minimal QE input parameters.

geometry_optimization(self)[source]

Obtain QE inputs for geometry optimization.